601
649
Root for properties = 2
602
650
Sym of state for properties = A
603
651
Guess vectors taken from = SINGLES
653
Collapse with last vector = YES
657
Fae dot Fae total 161.9378591038
658
Fmi dot Fmi total 6.2584670700
659
Fme dot Fme total 0.0000109623
660
WMBIJ dot WMBIJ total 0.0000000000
661
Wmbij dot Wmbij total 0.0000000000
662
WMbIj dot WMbIj total 0.0000000000
663
WmBiJ dot WmBiJ total 0.0000000000
606
664
Symmetry of ground state: A
607
665
Symmetry of excited state: A
608
666
Symmetry of right eigenvector: A
609
667
Seeking states with multiplicity of 1
610
668
Obtaining initial guess from singles-singles block of Hbar...Done.
612
Iter=1 L=2 Root EOM Energy Delta E Res. Norm Conv?
674
pnum = 0 qnum = 1 irrep = 0
677
Row and column dimensions for DPD Block:
678
----------------------------------------
679
Irrep: 0 row = 7 col = 29
681
File 141 DPD File2: CME 0
683
----------------------------------------
686
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
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1 ( 1) -0.000730543298124 -0.000000000000013 0.000000000000013 -0.001071637407158 -0.000000000000033 0.001084425908474 0.000000000000014 0.000000000000053 -0.000792840113557
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2 ( 2) 0.000000000000126 -0.004348803882017 -0.003897454468818 0.000000000000055 -0.000888566525685 0.000000000000076 0.000617912878387 -0.003890847281931 -0.000000000000148
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3 ( 3) -0.030142352183580 0.000000000003537 0.000000000002514 0.002015810963568 0.000000000000451 -0.007091858546861 -0.000000000000087 0.000000000000319 -0.008277112354565
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4 ( 4) -0.000000000000830 0.043643333444894 0.039334009501218 -0.000000000000178 0.007083029947570 -0.000000000000263 -0.008030035934243 0.002695802999587 -0.000000000000042
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5 ( 5) 0.042460086941069 -0.000000000004823 -0.000000000003638 0.000382687422327 -0.000000000000476 0.010569136142174 0.000000000000113 -0.000000000000270 0.007347033789944
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6 ( 6) 0.000000000004606 -0.538362347107548 -0.443866618718367 0.000000000001370 -0.047685351661031 0.000000000000584 0.032800402747320 -0.022547893892735 -0.000000000000712
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9 10 11 12 13 14 15 16 17
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( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) ( 17)
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0 ( 0) 0.000000000000009 -0.000224834048796 0.000000000000007 0.000000000000007 -0.000251239032701 -0.001322217668595 -0.000000000000008 -0.000561797440190 0.000000000000003
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1 ( 1) 0.001487838303599 -0.000000000000016 0.000902597719419 0.001752062706691 -0.000000000000024 0.000000000000005 -0.000498102980965 0.000000000000007 0.000207569876964
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2 ( 2) -0.000000000000061 -0.002410526265638 0.000000000000028 -0.000000000000161 -0.005599392116306 -0.001106483107660 0.000000000000001 0.002131250619810 -0.000000000000010
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3 ( 3) -0.010386467623685 0.000000000000142 0.004678469801751 -0.004799927822136 0.000000000000142 0.000000000000040 -0.019382284259588 0.000000000000010 -0.005513069080517
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4 ( 4) -0.000000000000168 -0.004236523245083 0.000000000000045 0.000000000000007 -0.000439437287653 -0.002645170401273 -0.000000000000202 -0.001510060724036 -0.000000000000077
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5 ( 5) 0.008541099492277 0.000000000000004 -0.000706560306214 -0.002244134572597 0.000000000000018 -0.000000000000055 0.013140054533791 0.000000000000055 0.003997321480858
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6 ( 6) 0.000000000000235 0.031792108256358 -0.000000000000078 -0.000000000000118 -0.002733176321046 -0.006001101493036 -0.000000000000186 0.016238511607035 -0.000000000000211
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18 19 20 21 22 23 24 25 26
708
( 18) ( 19) ( 20) ( 21) ( 22) ( 23) ( 24) ( 25) ( 26)
710
0 ( 0) 0.000001242430474 0.002999199759949 0.000000000000001 0.000000000000005 -0.000000000000000 -0.000056849382903 -0.000000000000012 -0.000425189456101 -0.000144962523128
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1 ( 1) 0.000000000000002 -0.000000000000029 -0.000132593909068 0.000958125144346 0.000422646365392 0.000000000000013 -0.002398842193416 -0.000000000000007 0.000000000000002
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2 ( 2) 0.000160912906249 0.003264444787989 -0.000000000000019 0.000000000000002 -0.000000000000188 0.004327937875235 -0.000000000000008 0.000156851561992 -0.001833938652383
713
3 ( 3) 0.000000000000147 -0.000000000000045 -0.012059543521643 -0.000787004392584 -0.004724182365089 -0.000000000000149 -0.000222100493262 -0.000000000000022 0.000000000000077
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4 ( 4) -0.001677264557988 0.008580396408081 -0.000000000000086 -0.000000000000016 0.000000000000061 -0.001515696817972 0.000000000000005 -0.000000896118963 0.001216342170113
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5 ( 5) -0.000000000000130 0.000000000000037 0.005764721128431 0.001637784517814 -0.002497477360554 -0.000000000000115 -0.000727151033786 0.000000000000029 -0.000000000000069
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6 ( 6) -0.003911583485771 -0.002074983263044 -0.000000000000312 -0.000000000000067 0.000000000000074 -0.002406026350675 0.000000000000001 0.002779167225167 -0.004282960477877
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0 ( 0) 0.000000000000003 -0.000053795104588
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1 ( 1) 0.000318351641880 0.000000000000000
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2 ( 2) 0.000000000000015 -0.000217446958904
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3 ( 3) 0.002551311361395 -0.000000000000026
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4 ( 4) 0.000000000000031 -0.000136749784716
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5 ( 5) -0.003631633484956 0.000000000000027
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6 ( 6) 0.000000000000089 0.001594445634695
732
pnum = 0 qnum = 1 irrep = 0
735
Row and column dimensions for DPD Block:
736
----------------------------------------
737
Irrep: 0 row = 7 col = 29
739
File 141 DPD File2: CME 1
741
----------------------------------------
744
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
746
0 ( 0) 0.002346494366349 0.000000000000044 0.000000000000002 0.000387267132784 0.000000000000015 0.000270938446870 -0.000000000000037 -0.000000000000043 0.000869495713080
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1 ( 1) 0.000000000000027 0.003214717150888 -0.003321004806245 0.000000000000009 -0.000595118252451 -0.000000000000017 -0.003348492429425 -0.001663718257862 -0.000000000000075
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2 ( 2) -0.012020439117816 -0.000000000000020 0.000000000000022 -0.005669218318843 -0.000000000000147 -0.001480471828030 -0.000000000000017 -0.000000000000104 0.001832517999707
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3 ( 3) 0.000000000004852 -0.088451787279175 0.064947048034839 0.000000000001074 -0.030817253326595 0.000000000000001 -0.007686918310326 -0.001840102307384 -0.000000000000233
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4 ( 4) 0.034623167940818 -0.000000000000944 0.000000000000986 0.005901330850923 -0.000000000000217 0.003406041307607 -0.000000000000113 0.000000000000043 -0.000019811096144
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5 ( 5) -0.000000000006502 0.098109581006461 -0.056326578172613 -0.000000000001113 0.027505720309002 -0.000000000000113 0.000285353129084 0.001667357194285 0.000000000000178
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6 ( 6) -0.682505316226177 -0.000000000006712 -0.000000000000904 -0.064067902331423 -0.000000000002173 -0.022575185908178 0.000000000000449 -0.000000000000452 0.001139449776669
754
9 10 11 12 13 14 15 16 17
755
( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) ( 17)
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0 ( 0) -0.001030375433277 0.000000000000013 0.000257632412273 -0.001040259115780 0.000000000000013 -0.000000000000010 0.000718568486216 -0.000000000000006 -0.000526068806596
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1 ( 1) 0.000000000000024 -0.000201726749973 0.000000000000011 -0.000000000000024 -0.001409972014794 0.000713455688106 -0.000000000000002 0.000394964540584 -0.000000000000016
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2 ( 2) 0.000381467198006 -0.000000000000041 -0.000806289433768 0.002196602519037 -0.000000000000056 -0.000000000000006 -0.001211834098561 0.000000000000027 0.001149246383522
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3 ( 3) -0.000000000000418 -0.017756867047714 -0.000000000000062 -0.000000000000013 0.001292827727063 -0.002246485764400 0.000000000000058 0.005729921246281 -0.000000000000202
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4 ( 4) 0.002266595561911 -0.000000000000284 -0.000925143694921 -0.001133676216832 0.000000000000017 -0.000000000000015 0.001192109939028 0.000000000000044 -0.000832447554843
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5 ( 5) 0.000000000000428 0.015884207370112 0.000000000000125 0.000000000000037 0.001231369464426 0.000197919769561 -0.000000000000090 -0.003726450707848 0.000000000000172
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6 ( 6) 0.005868859467270 -0.000000000000331 0.016388337408504 0.005197957483764 -0.000000000000106 -0.000000000000073 -0.016198451276459 0.000000000000283 0.010302152799476
765
18 19 20 21 22 23 24 25 26
766
( 18) ( 19) ( 20) ( 21) ( 22) ( 23) ( 24) ( 25) ( 26)
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0 ( 0) 0.000000000000006 0.000000000000013 -0.000127665053866 0.000484491671048 0.000526106467230 0.000000000000011 -0.000921242069977 -0.000000000000008 -0.000000000000000
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1 ( 1) -0.001139804147014 0.000355257316051 0.000000000000001 0.000000000000001 0.000000000000022 -0.000620302901457 -0.000000000000005 -0.000175965391743 0.000188724009107
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2 ( 2) -0.000000000000033 0.000000000000020 0.000027921956076 0.000825665023596 0.001708446282680 0.000000000000061 -0.000665132191329 0.000000000000001 -0.000000000000003
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3 ( 3) -0.007675884487013 0.000122411967857 -0.000000000000068 -0.000000000000031 0.000000000000027 -0.001374763933367 0.000000000000007 -0.000069282426835 -0.002335386375470
772
4 ( 4) -0.000000000000069 0.000000000000024 -0.001013383136493 0.000861422341301 -0.001091226173792 -0.000000000000037 -0.001973604750960 -0.000000000000001 -0.000000000000028
773
5 ( 5) 0.005371676000723 0.000944698818771 0.000000000000046 0.000000000000041 0.000000000000036 -0.001911625031271 -0.000000000000013 -0.000661123593808 0.002249349575082
774
6 ( 6) -0.000000000000382 -0.000000000000036 0.003552250034382 0.002553728490130 -0.000900260665003 -0.000000000000019 -0.000224462612814 0.000000000000014 -0.000000000000039
779
0 ( 0) 0.000060090986133 -0.000000000000000
780
1 ( 1) -0.000000000000001 0.000011606158019
781
2 ( 2) 0.000650179259320 -0.000000000000003
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3 ( 3) 0.000000000000024 -0.000112748284960
783
4 ( 4) -0.000506187071557 -0.000000000000002
784
5 ( 5) -0.000000000000032 0.000112677559313
785
6 ( 6) 0.002231007992251 -0.000000000000002
787
Iter=1 L=2 resetting norm
795
0 0.384058284990703 -0.000000000000001
796
1 -0.000000000000000 0.390837374980607
797
Root EOM Energy Delta E Res. Norm Conv?
798
Norm of residual vector 0 before precondition 0.6544920357991
799
Norm of residual vector 0 after precondition 0.6544920357991
613
800
1 0.3840582850 3.84e-01 6.54e-01 N
801
Norm of residual vector af preconditioning 0.2127891505157
802
Norm of final new C in schmidt_add(): 1.000000000000002
803
Norm of residual vector 1 before precondition 0.5952775330761
804
Norm of residual vector 1 after precondition 0.5952775330761
614
805
2 0.3908373750 3.91e-01 5.95e-01 N
615
Iter=2 L=4 Root EOM Energy Delta E Res. Norm Conv?
806
Norm of residual vector af preconditioning 0.2462830575774
807
Norm of final new C in schmidt_add(): 1.000000000000000
808
Iter=2 L=4 resetting norm
816
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706
817
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391
818
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795
819
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271
820
Root EOM Energy Delta E Res. Norm Conv?
821
Norm of residual vector 0 before precondition 0.0501874071519
822
Norm of residual vector 0 after precondition 0.0501874071519
616
823
1 0.2551720248 -1.29e-01 5.02e-02 N
824
Norm of residual vector af preconditioning 0.0515866397898
825
Norm of final new C in schmidt_add(): 1.000000000000000
826
Norm of residual vector 1 before precondition 0.0570510695865
827
Norm of residual vector 1 after precondition 0.0570510695865
617
828
2 0.2559417447 -1.35e-01 5.71e-02 N
618
Iter=3 L=6 Root EOM Energy Delta E Res. Norm Conv?
829
Norm of residual vector af preconditioning 0.0295494070973
830
Norm of final new C in schmidt_add(): 1.000000000000000
831
Iter=3 L=6 resetting norm
839
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
840
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
841
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
842
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
843
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
844
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
854
Root EOM Energy Delta E Res. Norm Conv?
855
Norm of residual vector 0 before precondition 0.0577241711472
856
Norm of residual vector 0 after precondition 0.0577241711472
619
857
1 0.2513335193 -3.84e-03 5.77e-02 N
858
Norm of residual vector af preconditioning 0.0209535753960
859
Norm of final new C in schmidt_add(): 1.000000000000001
860
Norm of residual vector 1 before precondition 0.0237321731199
861
Norm of residual vector 1 after precondition 0.0237321731199
620
862
2 0.2540709995 -1.87e-03 2.37e-02 N
621
Iter=4 L=8 Root EOM Energy Delta E Res. Norm Conv?
863
Norm of residual vector af preconditioning 0.0096124365243
864
Norm of final new C in schmidt_add(): 1.000000000000000
865
Iter=4 L=8 resetting norm
873
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
874
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
875
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
876
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
877
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
878
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
879
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
880
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
884
0 -0.021565356461266 0.000000000000125 0.022845285893909
885
1 -0.000000000000148 -0.023622667773218 0.000000000000247
886
2 0.328276535028083 -0.000000000004041 -0.052287841900737
887
3 0.000000000001450 0.080801575584568 0.000000000000500
888
4 -0.000000000006616 0.642964937048228 -0.000000000000620
889
5 1.569760868733853 -0.000000000008210 0.881719036780089
890
6 -0.000000000008717 2.650576468647910 0.000000000009089
891
7 0.886103516581871 0.000000000008564 2.212464569630484
892
Root EOM Energy Delta E Res. Norm Conv?
893
Norm of residual vector 0 before precondition 0.0171841070259
894
Norm of residual vector 0 after precondition 0.0171841070259
622
895
1 0.2496243932 -1.71e-03 1.72e-02 N
896
Norm of residual vector af preconditioning 0.0118618099089
897
Norm of final new C in schmidt_add(): 1.000000000000000
898
Norm of residual vector 1 before precondition 0.0115943241344
899
Norm of residual vector 1 after precondition 0.0115943241344
623
900
2 0.2537522580 -3.19e-04 1.16e-02 N
624
Iter=5 L=10 Root EOM Energy Delta E Res. Norm Conv?
901
Norm of residual vector af preconditioning 0.0083043920093
902
Norm of final new C in schmidt_add(): 0.999999999999999
903
Iter=5 L=10 resetting norm
911
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
912
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
913
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
914
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
915
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
916
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
917
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
918
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
919
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
920
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
924
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
925
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
926
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
927
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
928
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
929
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
930
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
931
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
932
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
933
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
934
Root EOM Energy Delta E Res. Norm Conv?
935
Norm of residual vector 0 before precondition 0.0096814965844
936
Norm of residual vector 0 after precondition 0.0096814965844
625
937
1 0.2493625369 -2.62e-04 9.68e-03 N
938
Norm of residual vector af preconditioning 0.0040548231960
939
Norm of final new C in schmidt_add(): 1.000000000000001
940
Norm of residual vector 1 before precondition 0.0096707297725
941
Norm of residual vector 1 after precondition 0.0096707297725
626
942
2 0.2535365652 -2.16e-04 9.67e-03 N
627
Iter=6 L=12 Root EOM Energy Delta E Res. Norm Conv?
943
Norm of residual vector af preconditioning 0.0042612433953
944
Norm of final new C in schmidt_add(): 1.000000000000000
945
Iter=6 L=12 resetting norm
953
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
954
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
955
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
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3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
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4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
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5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
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6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
960
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
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8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
962
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
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10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
964
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
968
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
969
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
970
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
971
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
972
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
973
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
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6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
975
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
976
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
977
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
978
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
979
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
983
0 -0.000000000002487 -0.024103785395935
984
1 -0.006552896092149 -0.000000000000561
985
2 0.000000000011734 0.155150515702673
986
3 0.001740087013854 0.000000000001516
987
4 0.138647604020392 -0.000000000001650
988
5 -0.000000000000485 0.344595245393776
989
6 0.244956995824563 0.000000000001233
990
7 -0.000000000005557 0.508919647286973
991
8 0.632580893954470 0.000000000013360
992
9 -0.000000000000364 -0.154211762796253
993
10 2.057226025009247 0.000000000030775
994
11 0.000000000030647 2.166524678317318
995
Root EOM Energy Delta E Res. Norm Conv?
996
Norm of residual vector 0 before precondition 0.0044608950768
997
Norm of residual vector 0 after precondition 0.0044608950768
628
998
1 0.2493135069 -4.90e-05 4.46e-03 N
999
Norm of residual vector af preconditioning 0.0026770649716
1000
Norm of final new C in schmidt_add(): 0.999999999999999
1001
Norm of residual vector 1 before precondition 0.0041947172953
1002
Norm of residual vector 1 after precondition 0.0041947172953
629
1003
2 0.2534787617 -5.78e-05 4.19e-03 N
630
Iter=7 L=14 Root EOM Energy Delta E Res. Norm Conv?
1004
Norm of residual vector af preconditioning 0.0020496312569
1005
Norm of final new C in schmidt_add(): 1.000000000000002
1006
Iter=7 L=14 resetting norm
1014
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
1015
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
1016
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
1017
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
1018
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
1019
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
1020
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
1021
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
1022
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
1023
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
1024
10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
1025
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
1026
12 -0.000000000003828 -0.022814194112045 0.000000000018529 0.112879839905356 0.002749350983932
1027
13 0.002182213091469 0.000000000001118 -0.018752125276688 -0.000000000003993 -0.000000000004151
1031
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
1032
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
1033
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
1034
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
1035
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
1036
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
1037
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
1038
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
1039
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
1040
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
1041
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
1042
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
1043
12 0.000000000003864 0.332587827021917 0.000000000014391 -0.134774030800559 0.000000000013381
1044
13 -0.019087016723278 -0.000000000018235 0.348935126014649 0.000000000002367 0.458490843170734
1048
0 -0.000000000002487 -0.024103785395935 -0.000000000004170 -0.000116964376316
1049
1 -0.006552896092149 -0.000000000000561 -0.021792045809379 0.000000000000613
1050
2 0.000000000011734 0.155150515702673 0.000000000018910 -0.018770983741886
1051
3 0.001740087013854 0.000000000001516 0.113623067069366 -0.000000000003956
1052
4 0.138647604020392 -0.000000000001650 0.000346144420277 -0.000000000004598
1053
5 -0.000000000000485 0.344595245393776 0.000000000003479 -0.021540349514367
1054
6 0.244956995824563 0.000000000001233 0.331986872706565 -0.000000000017789
1055
7 -0.000000000005557 0.508919647286973 0.000000000014285 0.347409673820393
1056
8 0.632580893954470 0.000000000013360 -0.136128694076626 0.000000000002328
1057
9 -0.000000000000364 -0.154211762796253 0.000000000013748 0.461751592605800
1058
10 2.057226025009247 0.000000000030775 1.176184730736529 -0.000000000031417
1059
11 0.000000000030647 2.166524678317318 0.000000000038175 0.961488845667112
1060
12 1.175079974655509 0.000000000038289 2.253649582224266 -0.000000000014954
1061
13 -0.000000000031442 0.963019068303623 -0.000000000014936 2.363323732888481
1062
Root EOM Energy Delta E Res. Norm Conv?
1063
Norm of residual vector 0 before precondition 0.0022985405448
1064
Norm of residual vector 0 after precondition 0.0022985405448
631
1065
1 0.2492958793 -1.76e-05 2.30e-03 N
1066
Norm of residual vector af preconditioning 0.0013154394601
1067
Norm of final new C in schmidt_add(): 1.000000000000000
1068
Norm of residual vector 1 before precondition 0.0014072824914
1069
Norm of residual vector 1 after precondition 0.0014072824914
632
1070
2 0.2534630670 -1.57e-05 1.41e-03 N
633
Iter=8 L=16 Root EOM Energy Delta E Res. Norm Conv?
1071
Norm of residual vector af preconditioning 0.0009273905633
1072
Norm of final new C in schmidt_add(): 1.000000000000002
1073
Iter=8 L=16 resetting norm
1081
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
1082
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
1083
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
1084
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
1085
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
1086
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
1087
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
1088
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
1089
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
1090
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
1091
10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
1092
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
1093
12 -0.000000000003828 -0.022814194112045 0.000000000018529 0.112879839905356 0.002749350983932
1094
13 0.002182213091469 0.000000000001118 -0.018752125276688 -0.000000000003993 -0.000000000004151
1095
14 0.000000000004361 0.021158622596370 -0.000000000021737 -0.106331262669955 0.069175916334530
1096
15 0.005316770041968 0.000000000001881 -0.036439497826954 -0.000000000008615 0.000000000004428
1100
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
1101
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
1102
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
1103
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
1104
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
1105
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
1106
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
1107
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
1108
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
1109
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
1110
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
1111
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
1112
12 0.000000000003864 0.332587827021917 0.000000000014391 -0.134774030800559 0.000000000013381
1113
13 -0.019087016723278 -0.000000000018235 0.348935126014649 0.000000000002367 0.458490843170734
1114
14 0.000000000000391 -0.036171497960784 0.000000000029485 0.241856526117004 0.000000000030768
1115
15 -0.088462242142838 -0.000000000002681 0.049782499679454 0.000000000007050 0.329632098551061
1119
0 -0.000000000002487 -0.024103785395935 -0.000000000004170 -0.000116964376316 0.000000000004489
1120
1 -0.006552896092149 -0.000000000000561 -0.021792045809379 0.000000000000613 0.021068273310809
1121
2 0.000000000011734 0.155150515702673 0.000000000018910 -0.018770983741886 -0.000000000021285
1122
3 0.001740087013854 0.000000000001516 0.113623067069366 -0.000000000003956 -0.106158987576378
1123
4 0.138647604020392 -0.000000000001650 0.000346144420277 -0.000000000004598 0.068734070083914
1124
5 -0.000000000000485 0.344595245393776 0.000000000003479 -0.021540349514367 0.000000000000502
1125
6 0.244956995824563 0.000000000001233 0.331986872706565 -0.000000000017789 -0.036724352191166
1126
7 -0.000000000005557 0.508919647286973 0.000000000014285 0.347409673820393 0.000000000029566
1127
8 0.632580893954470 0.000000000013360 -0.136128694076626 0.000000000002328 0.243625902659841
1128
9 -0.000000000000364 -0.154211762796253 0.000000000013748 0.461751592605800 0.000000000030703
1129
10 2.057226025009247 0.000000000030775 1.176184730736529 -0.000000000031417 0.075027618870071
1130
11 0.000000000030647 2.166524678317318 0.000000000038175 0.961488845667112 0.000000000005229
1131
12 1.175079974655509 0.000000000038289 2.253649582224266 -0.000000000014954 -0.696172385241915
1132
13 -0.000000000031442 0.963019068303623 -0.000000000014936 2.363323732888481 0.000000000026481
1133
14 0.076456679450369 0.000000000005270 -0.697106440187168 0.000000000026500 1.486901974648241
1134
15 -0.000000000022650 -0.355610981745215 -0.000000000020351 0.671081202597384 -0.000000000004481
1140
2 -0.035890689062197
1141
3 -0.000000000009244
1143
5 -0.089523402616668
1144
6 -0.000000000002520
1148
10 -0.000000000022545
1149
11 -0.353786273026868
1150
12 -0.000000000020124
1151
13 0.672122500435274
1152
14 -0.000000000004771
1153
15 1.526127893595165
1154
Root EOM Energy Delta E Res. Norm Conv?
1155
Norm of residual vector 0 before precondition 0.0018917589826
1156
Norm of residual vector 0 after precondition 0.0018917589826
634
1157
1 0.2492895129 -6.37e-06 1.89e-03 N
1158
Norm of residual vector af preconditioning 0.0009397067684
1159
Norm of final new C in schmidt_add(): 1.000000000000001
1160
Norm of residual vector 1 before precondition 0.0011220934534
1161
Norm of residual vector 1 after precondition 0.0011220934534
635
1162
2 0.2534617410 -1.33e-06 1.12e-03 N
636
Iter=9 L=18 Root EOM Energy Delta E Res. Norm Conv?
1163
Norm of residual vector af preconditioning 0.0004922998177
1164
Norm of final new C in schmidt_add(): 0.999999999999997
1165
Iter=9 L=18 resetting norm
1173
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
1174
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
1175
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
1176
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
1177
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
1178
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
1179
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
1180
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
1181
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
1182
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
1183
10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
1184
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
1185
12 -0.000000000003828 -0.022814194112045 0.000000000018529 0.112879839905356 0.002749350983932
1186
13 0.002182213091469 0.000000000001118 -0.018752125276688 -0.000000000003993 -0.000000000004151
1187
14 0.000000000004361 0.021158622596370 -0.000000000021737 -0.106331262669955 0.069175916334530
1188
15 0.005316770041968 0.000000000001881 -0.036439497826954 -0.000000000008615 0.000000000004428
1189
16 0.000000000004835 0.003400403295466 -0.000000000024303 -0.003709775830168 -0.002591892983938
1190
17 -0.031802406957461 0.000000000002602 0.169929273846073 -0.000000000010015 -0.000000000003842
1194
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
1195
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
1196
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
1197
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
1198
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
1199
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
1200
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
1201
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
1202
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
1203
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
1204
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
1205
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
1206
12 0.000000000003864 0.332587827021917 0.000000000014391 -0.134774030800559 0.000000000013381
1207
13 -0.019087016723278 -0.000000000018235 0.348935126014649 0.000000000002367 0.458490843170734
1208
14 0.000000000000391 -0.036171497960784 0.000000000029485 0.241856526117004 0.000000000030768
1209
15 -0.088462242142838 -0.000000000002681 0.049782499679454 0.000000000007050 0.329632098551061
1210
16 -0.000000000008074 0.049082044297686 0.000000000006847 0.047979605147013 0.000000000010867
1211
17 0.058803681079666 -0.000000000029317 -0.187848379821583 0.000000000023141 -0.232718276603693
1215
0 -0.000000000002487 -0.024103785395935 -0.000000000004170 -0.000116964376316 0.000000000004489
1216
1 -0.006552896092149 -0.000000000000561 -0.021792045809379 0.000000000000613 0.021068273310809
1217
2 0.000000000011734 0.155150515702673 0.000000000018910 -0.018770983741886 -0.000000000021285
1218
3 0.001740087013854 0.000000000001516 0.113623067069366 -0.000000000003956 -0.106158987576378
1219
4 0.138647604020392 -0.000000000001650 0.000346144420277 -0.000000000004598 0.068734070083914
1220
5 -0.000000000000485 0.344595245393776 0.000000000003479 -0.021540349514367 0.000000000000502
1221
6 0.244956995824563 0.000000000001233 0.331986872706565 -0.000000000017789 -0.036724352191166
1222
7 -0.000000000005557 0.508919647286973 0.000000000014285 0.347409673820393 0.000000000029566
1223
8 0.632580893954470 0.000000000013360 -0.136128694076626 0.000000000002328 0.243625902659841
1224
9 -0.000000000000364 -0.154211762796253 0.000000000013748 0.461751592605800 0.000000000030703
1225
10 2.057226025009247 0.000000000030775 1.176184730736529 -0.000000000031417 0.075027618870071
1226
11 0.000000000030647 2.166524678317318 0.000000000038175 0.961488845667112 0.000000000005229
1227
12 1.175079974655509 0.000000000038289 2.253649582224266 -0.000000000014954 -0.696172385241915
1228
13 -0.000000000031442 0.963019068303623 -0.000000000014936 2.363323732888481 0.000000000026481
1229
14 0.076456679450369 0.000000000005270 -0.697106440187168 0.000000000026500 1.486901974648241
1230
15 -0.000000000022650 -0.355610981745215 -0.000000000020351 0.671081202597384 -0.000000000004481
1231
16 0.394593989947687 0.000000000012001 0.467521420552167 0.000000000005634 0.748273211674105
1232
17 -0.000000000003398 -0.201352058609049 -0.000000000002646 -0.505362954951399 -0.000000000054988
1236
0 0.003503570997100 0.000000000005202 -0.034168143739706
1237
1 0.000000000001926 0.003460237527559 0.000000000002299
1238
2 -0.035890689062197 -0.000000000024535 0.170066699607292
1239
3 -0.000000000009244 -0.003591376724515 -0.000000000009773
1240
4 0.000000000004170 -0.002454719942240 -0.000000000004278
1241
5 -0.089523402616668 -0.000000000008068 0.057915275562935
1242
6 -0.000000000002520 0.049543700244620 -0.000000000029053
1243
7 0.050065348340370 0.000000000006840 -0.188507126786356
1244
8 0.000000000007239 0.048151885498634 0.000000000023426
1245
9 0.330811085000265 0.000000000010714 -0.231252178655883
1246
10 -0.000000000022545 0.394008178014088 -0.000000000003649
1247
11 -0.353786273026868 0.000000000011834 -0.199792307971624
1248
12 -0.000000000020124 0.467781624861530 -0.000000000002864
1249
13 0.672122500435274 0.000000000005457 -0.506459162501994
1250
14 -0.000000000004771 0.747935182530491 -0.000000000054848
1251
15 1.526127893595165 -0.000000000021055 0.758646845656266
1252
16 -0.000000000021255 2.271454591214564 -0.000000000042135
1253
17 0.761355216634293 -0.000000000042392 3.083185144703869
1254
Root EOM Energy Delta E Res. Norm Conv?
1255
Norm of residual vector 0 before precondition 0.0010477408834
1256
Norm of residual vector 0 after precondition 0.0010477408834
637
1257
1 0.2492856145 -3.90e-06 1.05e-03 N
1258
Norm of residual vector af preconditioning 0.0007113752896
1259
Norm of final new C in schmidt_add(): 0.999999999999999
1260
Norm of residual vector 1 before precondition 0.0003430311724
1261
Norm of residual vector 1 after precondition 0.0003430311724
638
1262
2 0.2534592104 -2.53e-06 3.43e-04 N
639
Iter=10 L=20 Root EOM Energy Delta E Res. Norm Conv?
1263
Norm of residual vector af preconditioning 0.0001461244121
1264
Norm of final new C in schmidt_add(): 0.999999999999999
1265
Iter=10 L=20 resetting norm
1273
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
1274
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
1275
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
1276
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
1277
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
1278
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
1279
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
1280
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
1281
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
1282
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
1283
10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
1284
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
1285
12 -0.000000000003828 -0.022814194112045 0.000000000018529 0.112879839905356 0.002749350983932
1286
13 0.002182213091469 0.000000000001118 -0.018752125276688 -0.000000000003993 -0.000000000004151
1287
14 0.000000000004361 0.021158622596370 -0.000000000021737 -0.106331262669955 0.069175916334530
1288
15 0.005316770041968 0.000000000001881 -0.036439497826954 -0.000000000008615 0.000000000004428
1289
16 0.000000000004835 0.003400403295466 -0.000000000024303 -0.003709775830168 -0.002591892983938
1290
17 -0.031802406957461 0.000000000002602 0.169929273846073 -0.000000000010015 -0.000000000003842
1291
18 0.000000000000941 -0.029166478967233 -0.000000000004064 0.124838993899792 0.015994856314583
1292
19 0.064341360686663 0.000000000000372 -0.305483699771909 -0.000000000002298 0.000000000000955
1296
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
1297
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
1298
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
1299
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
1300
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
1301
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
1302
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
1303
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
1304
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
1305
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
1306
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
1307
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
1308
12 0.000000000003864 0.332587827021917 0.000000000014391 -0.134774030800559 0.000000000013381
1309
13 -0.019087016723278 -0.000000000018235 0.348935126014649 0.000000000002367 0.458490843170734
1310
14 0.000000000000391 -0.036171497960784 0.000000000029485 0.241856526117004 0.000000000030768
1311
15 -0.088462242142838 -0.000000000002681 0.049782499679454 0.000000000007050 0.329632098551061
1312
16 -0.000000000008074 0.049082044297686 0.000000000006847 0.047979605147013 0.000000000010867
1313
17 0.058803681079666 -0.000000000029317 -0.187848379821583 0.000000000023141 -0.232718276603693
1314
18 0.000000000004268 0.236599218643498 0.000000000014499 -0.216911107544084 0.000000000006410
1315
19 -0.024261231842843 0.000000000004920 0.180839680289567 -0.000000000006524 0.233991049657558
1319
0 -0.000000000002487 -0.024103785395935 -0.000000000004170 -0.000116964376316 0.000000000004489
1320
1 -0.006552896092149 -0.000000000000561 -0.021792045809379 0.000000000000613 0.021068273310809
1321
2 0.000000000011734 0.155150515702673 0.000000000018910 -0.018770983741886 -0.000000000021285
1322
3 0.001740087013854 0.000000000001516 0.113623067069366 -0.000000000003956 -0.106158987576378
1323
4 0.138647604020392 -0.000000000001650 0.000346144420277 -0.000000000004598 0.068734070083914
1324
5 -0.000000000000485 0.344595245393776 0.000000000003479 -0.021540349514367 0.000000000000502
1325
6 0.244956995824563 0.000000000001233 0.331986872706565 -0.000000000017789 -0.036724352191166
1326
7 -0.000000000005557 0.508919647286973 0.000000000014285 0.347409673820393 0.000000000029566
1327
8 0.632580893954470 0.000000000013360 -0.136128694076626 0.000000000002328 0.243625902659841
1328
9 -0.000000000000364 -0.154211762796253 0.000000000013748 0.461751592605800 0.000000000030703
1329
10 2.057226025009247 0.000000000030775 1.176184730736529 -0.000000000031417 0.075027618870071
1330
11 0.000000000030647 2.166524678317318 0.000000000038175 0.961488845667112 0.000000000005229
1331
12 1.175079974655509 0.000000000038289 2.253649582224266 -0.000000000014954 -0.696172385241915
1332
13 -0.000000000031442 0.963019068303623 -0.000000000014936 2.363323732888481 0.000000000026481
1333
14 0.076456679450369 0.000000000005270 -0.697106440187168 0.000000000026500 1.486901974648241
1334
15 -0.000000000022650 -0.355610981745215 -0.000000000020351 0.671081202597384 -0.000000000004481
1335
16 0.394593989947687 0.000000000012001 0.467521420552167 0.000000000005634 0.748273211674105
1336
17 -0.000000000003398 -0.201352058609049 -0.000000000002646 -0.505362954951399 -0.000000000054988
1337
18 -0.017856033118838 0.000000000000958 0.440572867780587 -0.000000000004804 -0.338988007879431
1338
19 -0.000000000001081 0.009270218845799 -0.000000000008659 0.428437672152790 0.000000000029233
1342
0 0.003503570997100 0.000000000005202 -0.034168143739706 0.000000000000915 0.068052146659635
1343
1 0.000000000001926 0.003460237527559 0.000000000002299 -0.029768948932757 0.000000000000259
1344
2 -0.035890689062197 -0.000000000024535 0.170066699607292 -0.000000000003683 -0.305271833377729
1345
3 -0.000000000009244 -0.003591376724515 -0.000000000009773 0.124354097959439 -0.000000000002063
1346
4 0.000000000004170 -0.002454719942240 -0.000000000004278 0.015494712605289 0.000000000001056
1347
5 -0.089523402616668 -0.000000000008068 0.057915275562935 0.000000000004302 -0.024229813660822
1348
6 -0.000000000002520 0.049543700244620 -0.000000000029053 0.235644913182844 0.000000000004821
1349
7 0.050065348340370 0.000000000006840 -0.188507126786356 0.000000000014465 0.179977488635637
1350
8 0.000000000007239 0.048151885498634 0.000000000023426 -0.216697527850782 -0.000000000006773
1351
9 0.330811085000265 0.000000000010714 -0.231252178655883 0.000000000006515 0.233966769455107
1352
10 -0.000000000022545 0.394008178014088 -0.000000000003649 -0.018467496230350 -0.000000000001010
1353
11 -0.353786273026868 0.000000000011834 -0.199792307971624 0.000000000001040 0.008679532944723
1354
12 -0.000000000020124 0.467781624861530 -0.000000000002864 0.441495169059526 -0.000000000008857
1355
13 0.672122500435274 0.000000000005457 -0.506459162501994 -0.000000000004856 0.428998863241181
1356
14 -0.000000000004771 0.747935182530491 -0.000000000054848 -0.338574529021312 0.000000000029564
1357
15 1.526127893595165 -0.000000000021055 0.758646845656266 -0.000000000006500 0.315702501085164
1358
16 -0.000000000021255 2.271454591214564 -0.000000000042135 0.674329826857407 0.000000000028511
1359
17 0.761355216634293 -0.000000000042392 3.083185144703869 0.000000000006554 -0.629678244199731
1360
18 -0.000000000006686 0.673604326968962 0.000000000006585 1.569092453706468 0.000000000005565
1361
19 0.315554245868821 0.000000000028468 -0.626950794889030 0.000000000005668 2.433662211583047
1362
Root EOM Energy Delta E Res. Norm Conv?
1363
Norm of residual vector 0 before precondition 0.0007655344794
1364
Norm of residual vector 0 after precondition 0.0007655344794
640
1365
1 0.2492853907 -2.24e-07 7.66e-04 N
1366
Norm of residual vector af preconditioning 0.0002710288156
1367
Norm of final new C in schmidt_add(): 1.000000000000000
1368
Norm of residual vector 1 before precondition 0.0001054943307
1369
Norm of residual vector 1 after precondition 0.0001054943307
641
1370
2 0.2534597797 5.69e-07 1.05e-04 N
642
Iter=11 L=22 Root EOM Energy Delta E Res. Norm Conv?
1371
Norm of residual vector af preconditioning 0.0000476763636
1372
Norm of final new C in schmidt_add(): 1.000000000000000
1373
Iter=11 L=22 resetting norm
1381
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
1382
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
1383
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
1384
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
1385
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
1386
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
1387
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
1388
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
1389
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
1390
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
1391
10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
1392
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
1393
12 -0.000000000003828 -0.022814194112045 0.000000000018529 0.112879839905356 0.002749350983932
1394
13 0.002182213091469 0.000000000001118 -0.018752125276688 -0.000000000003993 -0.000000000004151
1395
14 0.000000000004361 0.021158622596370 -0.000000000021737 -0.106331262669955 0.069175916334530
1396
15 0.005316770041968 0.000000000001881 -0.036439497826954 -0.000000000008615 0.000000000004428
1397
16 0.000000000004835 0.003400403295466 -0.000000000024303 -0.003709775830168 -0.002591892983938
1398
17 -0.031802406957461 0.000000000002602 0.169929273846073 -0.000000000010015 -0.000000000003842
1399
18 0.000000000000941 -0.029166478967233 -0.000000000004064 0.124838993899792 0.015994856314583
1400
19 0.064341360686663 0.000000000000372 -0.305483699771909 -0.000000000002298 0.000000000000955
1401
20 0.000000000002533 0.049711915384671 -0.000000000012883 -0.208223198055475 0.020400506416554
1402
21 -0.026162231845830 0.000000000000186 0.127322982442597 0.000000000000536 -0.000000000005719
1406
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
1407
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
1408
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
1409
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
1410
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
1411
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
1412
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
1413
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
1414
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
1415
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
1416
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
1417
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
1418
12 0.000000000003864 0.332587827021917 0.000000000014391 -0.134774030800559 0.000000000013381
1419
13 -0.019087016723278 -0.000000000018235 0.348935126014649 0.000000000002367 0.458490843170734
1420
14 0.000000000000391 -0.036171497960784 0.000000000029485 0.241856526117004 0.000000000030768
1421
15 -0.088462242142838 -0.000000000002681 0.049782499679454 0.000000000007050 0.329632098551061
1422
16 -0.000000000008074 0.049082044297686 0.000000000006847 0.047979605147013 0.000000000010867
1423
17 0.058803681079666 -0.000000000029317 -0.187848379821583 0.000000000023141 -0.232718276603693
1424
18 0.000000000004268 0.236599218643498 0.000000000014499 -0.216911107544084 0.000000000006410
1425
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1426
20 -0.000000000005279 -0.045573719310480 0.000000000005170 -0.015459886352612 0.000000000012653
1427
21 0.022985514806002 -0.000000000018194 -0.020363592794730 0.000000000007198 -0.039823092017279
1431
0 -0.000000000002487 -0.024103785395935 -0.000000000004170 -0.000116964376316 0.000000000004489
1432
1 -0.006552896092149 -0.000000000000561 -0.021792045809379 0.000000000000613 0.021068273310809
1433
2 0.000000000011734 0.155150515702673 0.000000000018910 -0.018770983741886 -0.000000000021285
1434
3 0.001740087013854 0.000000000001516 0.113623067069366 -0.000000000003956 -0.106158987576378
1435
4 0.138647604020392 -0.000000000001650 0.000346144420277 -0.000000000004598 0.068734070083914
1436
5 -0.000000000000485 0.344595245393776 0.000000000003479 -0.021540349514367 0.000000000000502
1437
6 0.244956995824563 0.000000000001233 0.331986872706565 -0.000000000017789 -0.036724352191166
1438
7 -0.000000000005557 0.508919647286973 0.000000000014285 0.347409673820393 0.000000000029566
1439
8 0.632580893954470 0.000000000013360 -0.136128694076626 0.000000000002328 0.243625902659841
1440
9 -0.000000000000364 -0.154211762796253 0.000000000013748 0.461751592605800 0.000000000030703
1441
10 2.057226025009247 0.000000000030775 1.176184730736529 -0.000000000031417 0.075027618870071
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11 0.000000000030647 2.166524678317318 0.000000000038175 0.961488845667112 0.000000000005229
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12 1.175079974655509 0.000000000038289 2.253649582224266 -0.000000000014954 -0.696172385241915
1444
13 -0.000000000031442 0.963019068303623 -0.000000000014936 2.363323732888481 0.000000000026481
1445
14 0.076456679450369 0.000000000005270 -0.697106440187168 0.000000000026500 1.486901974648241
1446
15 -0.000000000022650 -0.355610981745215 -0.000000000020351 0.671081202597384 -0.000000000004481
1447
16 0.394593989947687 0.000000000012001 0.467521420552167 0.000000000005634 0.748273211674105
1448
17 -0.000000000003398 -0.201352058609049 -0.000000000002646 -0.505362954951399 -0.000000000054988
1449
18 -0.017856033118838 0.000000000000958 0.440572867780587 -0.000000000004804 -0.338988007879431
1450
19 -0.000000000001081 0.009270218845799 -0.000000000008659 0.428437672152790 0.000000000029233
1451
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1452
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1456
0 0.003503570997100 0.000000000005202 -0.034168143739706 0.000000000000915 0.068052146659635
1457
1 0.000000000001926 0.003460237527559 0.000000000002299 -0.029768948932757 0.000000000000259
1458
2 -0.035890689062197 -0.000000000024535 0.170066699607292 -0.000000000003683 -0.305271833377729
1459
3 -0.000000000009244 -0.003591376724515 -0.000000000009773 0.124354097959439 -0.000000000002063
1460
4 0.000000000004170 -0.002454719942240 -0.000000000004278 0.015494712605289 0.000000000001056
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5 -0.089523402616668 -0.000000000008068 0.057915275562935 0.000000000004302 -0.024229813660822
1462
6 -0.000000000002520 0.049543700244620 -0.000000000029053 0.235644913182844 0.000000000004821
1463
7 0.050065348340370 0.000000000006840 -0.188507126786356 0.000000000014465 0.179977488635637
1464
8 0.000000000007239 0.048151885498634 0.000000000023426 -0.216697527850782 -0.000000000006773
1465
9 0.330811085000265 0.000000000010714 -0.231252178655883 0.000000000006515 0.233966769455107
1466
10 -0.000000000022545 0.394008178014088 -0.000000000003649 -0.018467496230350 -0.000000000001010
1467
11 -0.353786273026868 0.000000000011834 -0.199792307971624 0.000000000001040 0.008679532944723
1468
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1469
13 0.672122500435274 0.000000000005457 -0.506459162501994 -0.000000000004856 0.428998863241181
1470
14 -0.000000000004771 0.747935182530491 -0.000000000054848 -0.338574529021312 0.000000000029564
1471
15 1.526127893595165 -0.000000000021055 0.758646845656266 -0.000000000006500 0.315702501085164
1472
16 -0.000000000021255 2.271454591214564 -0.000000000042135 0.674329826857407 0.000000000028511
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17 0.761355216634293 -0.000000000042392 3.083185144703869 0.000000000006554 -0.629678244199731
1474
18 -0.000000000006686 0.673604326968962 0.000000000006585 1.569092453706468 0.000000000005565
1475
19 0.315554245868821 0.000000000028468 -0.626950794889030 0.000000000005668 2.433662211583047
1476
20 0.000000000010050 0.310434033675237 0.000000000015642 -0.480215575582840 0.000000000006420
1477
21 -0.080726275430906 -0.000000000002581 -0.263533536757657 -0.000000000034205 -0.786824425705390
1481
0 0.000000000002465 -0.027411874754156
1482
1 0.050868804571734 -0.000000000000008
1483
2 -0.000000000012888 0.127738846554722
1484
3 -0.208319679902352 0.000000000000869
1485
4 0.020447329773217 -0.000000000005842
1486
5 -0.000000000005105 0.022308721529780
1487
6 -0.045957003062926 -0.000000000017912
1488
7 0.000000000005152 -0.020723135597783
1489
8 -0.015397305778899 0.000000000007340
1490
9 0.000000000012509 -0.038129591719242
1491
10 -0.057175844004053 -0.000000000009330
1492
11 -0.000000000015639 0.189488031358407
1493
12 -0.053067632584282 -0.000000000014796
1494
13 -0.000000000006949 0.212055493281402
1495
14 0.188335678102336 0.000000000016934
1496
15 0.000000000009730 -0.081164842961377
1497
16 0.310821572608288 -0.000000000002708
1498
17 0.000000000015683 -0.262518493747950
1499
18 -0.478499093529751 -0.000000000034322
1500
19 0.000000000006391 -0.786417399437013
1501
20 2.751550192351035 0.000000000036125
1502
21 0.000000000035846 1.953738742625140
1503
Root EOM Energy Delta E Res. Norm Conv?
1504
Norm of residual vector 0 before precondition 0.0001898671814
1505
Norm of residual vector 0 after precondition 0.0001898671814
643
1506
1 0.2492849380 -4.53e-07 1.90e-04 N
1507
Norm of residual vector af preconditioning 0.0000904079840
1508
Norm of final new C in schmidt_add(): 1.000000000000001
1509
Norm of residual vector 1 before precondition 0.0000387112732
1510
Norm of residual vector 1 after precondition 0.0000387112732
644
1511
2 0.2534597898 1.01e-08 3.87e-05 N
645
Iter=12 L=24 Root EOM Energy Delta E Res. Norm Conv?
1512
Norm of residual vector af preconditioning 0.0000237340191
1513
Norm of final new C in schmidt_add(): 1.000000000000000
1514
Iter=12 L=24 resetting norm
1522
0 0.384058284990703 -0.000000000000001 -0.593670675288231 -0.000000000000706 0.000000000000169
1523
1 -0.000000000000000 0.390837374980607 -0.000000000000073 -0.545641550215391 0.007598157809497
1524
2 -0.594820303229948 0.000000000000087 3.012239802228747 0.000000000002795 -0.000000000001532
1525
3 -0.000000000000602 -0.547633414258446 0.000000000002795 2.457735499775271 -0.216991778568195
1526
4 0.000000000000141 0.007290797131934 -0.000000000001135 -0.214021293358622 0.790500778374233
1527
5 -0.018684983962848 -0.000000000000121 0.322814319757324 0.000000000001086 -0.000000000006681
1528
6 0.000000000000396 -0.024112490990681 -0.000000000003950 0.081184975148993 0.646565733150177
1529
7 0.027313045985853 -0.000000000000174 -0.053863189586473 0.000000000000712 -0.000000000001158
1530
8 -0.000000000001098 0.012560051297978 0.000000000007430 -0.120135372448564 0.139641158113396
1531
9 0.020695683060127 0.000000000000518 -0.176410417186697 -0.000000000002071 -0.000000000007822
1532
10 -0.000000000002396 -0.005881503195125 0.000000000011879 0.002313879303879 0.138390123845531
1533
11 -0.023715056138148 -0.000000000000304 0.154307549075064 0.000000000001924 -0.000000000001228
1534
12 -0.000000000003828 -0.022814194112045 0.000000000018529 0.112879839905356 0.002749350983932
1535
13 0.002182213091469 0.000000000001118 -0.018752125276688 -0.000000000003993 -0.000000000004151
1536
14 0.000000000004361 0.021158622596370 -0.000000000021737 -0.106331262669955 0.069175916334530
1537
15 0.005316770041968 0.000000000001881 -0.036439497826954 -0.000000000008615 0.000000000004428
1538
16 0.000000000004835 0.003400403295466 -0.000000000024303 -0.003709775830168 -0.002591892983938
1539
17 -0.031802406957461 0.000000000002602 0.169929273846073 -0.000000000010015 -0.000000000003842
1540
18 0.000000000000941 -0.029166478967233 -0.000000000004064 0.124838993899792 0.015994856314583
1541
19 0.064341360686663 0.000000000000372 -0.305483699771909 -0.000000000002298 0.000000000000955
1542
20 0.000000000002533 0.049711915384671 -0.000000000012883 -0.208223198055475 0.020400506416554
1543
21 -0.026162231845830 0.000000000000186 0.127322982442597 0.000000000000536 -0.000000000005719
1544
22 0.000000000003714 -0.019869809561848 -0.000000000018641 0.072987259652039 0.013506556903375
1545
23 0.019108457716033 -0.000000000002008 -0.098275784103864 0.000000000009324 -0.000000000000919
1549
0 -0.021565356461266 0.000000000000125 0.022845285893909 -0.000000000001178 0.019542877113514
1550
1 -0.000000000000148 -0.023622667773218 0.000000000000247 0.011296230435731 0.000000000000691
1551
2 0.328276535028083 -0.000000000004041 -0.052287841900737 0.000000000007858 -0.178946264950489
1552
3 0.000000000001450 0.080801575584568 0.000000000000500 -0.122210878024269 -0.000000000001558
1553
4 -0.000000000006616 0.642964937048228 -0.000000000000620 0.141756895595585 -0.000000000007592
1554
5 1.569760868733853 -0.000000000008210 0.881719036780089 0.000000000011257 -0.211000024563500
1555
6 -0.000000000008717 2.650576468647910 0.000000000009089 -0.468076457194171 -0.000000000037413
1556
7 0.886103516581871 0.000000000008564 2.212464569630484 0.000000000004653 1.213719157915309
1557
8 0.000000000011355 -0.466559540466958 0.000000000004487 1.280579546637283 0.000000000014826
1558
9 -0.207755945860236 -0.000000000036845 1.214021083608073 0.000000000014832 2.120442589755682
1559
10 -0.000000000000286 0.246159072576924 -0.000000000005496 0.632768351084148 -0.000000000000598
1560
11 0.345902115153755 0.000000000001335 0.511513924661081 0.000000000013401 -0.155720668789728
1561
12 0.000000000003864 0.332587827021917 0.000000000014391 -0.134774030800559 0.000000000013381
1562
13 -0.019087016723278 -0.000000000018235 0.348935126014649 0.000000000002367 0.458490843170734
1563
14 0.000000000000391 -0.036171497960784 0.000000000029485 0.241856526117004 0.000000000030768
1564
15 -0.088462242142838 -0.000000000002681 0.049782499679454 0.000000000007050 0.329632098551061
1565
16 -0.000000000008074 0.049082044297686 0.000000000006847 0.047979605147013 0.000000000010867
1566
17 0.058803681079666 -0.000000000029317 -0.187848379821583 0.000000000023141 -0.232718276603693
1567
18 0.000000000004268 0.236599218643498 0.000000000014499 -0.216911107544084 0.000000000006410
1568
19 -0.024261231842843 0.000000000004920 0.180839680289567 -0.000000000006524 0.233991049657558
1569
20 -0.000000000005279 -0.045573719310480 0.000000000005170 -0.015459886352612 0.000000000012653
1570
21 0.022985514806002 -0.000000000018194 -0.020363592794730 0.000000000007198 -0.039823092017279
1571
22 -0.000000000005320 0.038626856393593 0.000000000012608 0.035125262664817 0.000000000021837
1572
23 -0.032438137768276 0.000000000008636 0.156682273451150 -0.000000000004072 0.268373658508561
1576
0 -0.000000000002487 -0.024103785395935 -0.000000000004170 -0.000116964376316 0.000000000004489
1577
1 -0.006552896092149 -0.000000000000561 -0.021792045809379 0.000000000000613 0.021068273310809
1578
2 0.000000000011734 0.155150515702673 0.000000000018910 -0.018770983741886 -0.000000000021285
1579
3 0.001740087013854 0.000000000001516 0.113623067069366 -0.000000000003956 -0.106158987576378
1580
4 0.138647604020392 -0.000000000001650 0.000346144420277 -0.000000000004598 0.068734070083914
1581
5 -0.000000000000485 0.344595245393776 0.000000000003479 -0.021540349514367 0.000000000000502
1582
6 0.244956995824563 0.000000000001233 0.331986872706565 -0.000000000017789 -0.036724352191166
1583
7 -0.000000000005557 0.508919647286973 0.000000000014285 0.347409673820393 0.000000000029566
1584
8 0.632580893954470 0.000000000013360 -0.136128694076626 0.000000000002328 0.243625902659841
1585
9 -0.000000000000364 -0.154211762796253 0.000000000013748 0.461751592605800 0.000000000030703
1586
10 2.057226025009247 0.000000000030775 1.176184730736529 -0.000000000031417 0.075027618870071
1587
11 0.000000000030647 2.166524678317318 0.000000000038175 0.961488845667112 0.000000000005229
1588
12 1.175079974655509 0.000000000038289 2.253649582224266 -0.000000000014954 -0.696172385241915
1589
13 -0.000000000031442 0.963019068303623 -0.000000000014936 2.363323732888481 0.000000000026481
1590
14 0.076456679450369 0.000000000005270 -0.697106440187168 0.000000000026500 1.486901974648241
1591
15 -0.000000000022650 -0.355610981745215 -0.000000000020351 0.671081202597384 -0.000000000004481
1592
16 0.394593989947687 0.000000000012001 0.467521420552167 0.000000000005634 0.748273211674105
1593
17 -0.000000000003398 -0.201352058609049 -0.000000000002646 -0.505362954951399 -0.000000000054988
1594
18 -0.017856033118838 0.000000000000958 0.440572867780587 -0.000000000004804 -0.338988007879431
1595
19 -0.000000000001081 0.009270218845799 -0.000000000008659 0.428437672152790 0.000000000029233
1596
20 -0.056851115728663 -0.000000000015620 -0.052902749765506 -0.000000000007107 0.188821819450647
1597
21 -0.000000000009089 0.189412003352321 -0.000000000014633 0.212749663252451 0.000000000017200
1598
22 0.348090762765028 -0.000000000028757 0.529962825411330 -0.000000000060396 -0.058215379083904
1599
23 -0.000000000010346 -0.179370773878792 -0.000000000010481 -0.099925893317867 -0.000000000011092
1603
0 0.003503570997100 0.000000000005202 -0.034168143739706 0.000000000000915 0.068052146659635
1604
1 0.000000000001926 0.003460237527559 0.000000000002299 -0.029768948932757 0.000000000000259
1605
2 -0.035890689062197 -0.000000000024535 0.170066699607292 -0.000000000003683 -0.305271833377729
1606
3 -0.000000000009244 -0.003591376724515 -0.000000000009773 0.124354097959439 -0.000000000002063
1607
4 0.000000000004170 -0.002454719942240 -0.000000000004278 0.015494712605289 0.000000000001056
1608
5 -0.089523402616668 -0.000000000008068 0.057915275562935 0.000000000004302 -0.024229813660822
1609
6 -0.000000000002520 0.049543700244620 -0.000000000029053 0.235644913182844 0.000000000004821
1610
7 0.050065348340370 0.000000000006840 -0.188507126786356 0.000000000014465 0.179977488635637
1611
8 0.000000000007239 0.048151885498634 0.000000000023426 -0.216697527850782 -0.000000000006773
1612
9 0.330811085000265 0.000000000010714 -0.231252178655883 0.000000000006515 0.233966769455107
1613
10 -0.000000000022545 0.394008178014088 -0.000000000003649 -0.018467496230350 -0.000000000001010
1614
11 -0.353786273026868 0.000000000011834 -0.199792307971624 0.000000000001040 0.008679532944723
1615
12 -0.000000000020124 0.467781624861530 -0.000000000002864 0.441495169059526 -0.000000000008857
1616
13 0.672122500435274 0.000000000005457 -0.506459162501994 -0.000000000004856 0.428998863241181
1617
14 -0.000000000004771 0.747935182530491 -0.000000000054848 -0.338574529021312 0.000000000029564
1618
15 1.526127893595165 -0.000000000021055 0.758646845656266 -0.000000000006500 0.315702501085164
1619
16 -0.000000000021255 2.271454591214564 -0.000000000042135 0.674329826857407 0.000000000028511
1620
17 0.761355216634293 -0.000000000042392 3.083185144703869 0.000000000006554 -0.629678244199731
1621
18 -0.000000000006686 0.673604326968962 0.000000000006585 1.569092453706468 0.000000000005565
1622
19 0.315554245868821 0.000000000028468 -0.626950794889030 0.000000000005668 2.433662211583047
1623
20 0.000000000010050 0.310434033675237 0.000000000015642 -0.480215575582840 0.000000000006420
1624
21 -0.080726275430906 -0.000000000002581 -0.263533536757657 -0.000000000034205 -0.786824425705390
1625
22 -0.000000000030030 0.624320006935449 -0.000000000018789 0.496591948655664 -0.000000000014993
1626
23 -0.032951222793410 -0.000000000052526 -0.327870506679138 -0.000000000015797 0.173842358759899
1630
0 0.000000000002465 -0.027411874754156 0.000000000003911 0.021055316590506
1631
1 0.050868804571734 -0.000000000000008 -0.020168768137726 -0.000000000001880
1632
2 -0.000000000012888 0.127738846554722 -0.000000000018753 -0.097756075912382
1633
3 -0.208319679902352 0.000000000000869 0.073117400175669 0.000000000009040
1634
4 0.020447329773217 -0.000000000005842 0.014717093598378 -0.000000000000986
1635
5 -0.000000000005105 0.022308721529780 -0.000000000005043 -0.031303078747239
1636
6 -0.045957003062926 -0.000000000017912 0.039280241228526 0.000000000008394
1637
7 0.000000000005152 -0.020723135597783 0.000000000012952 0.156250371094128
1638
8 -0.015397305778899 0.000000000007340 0.034877755530852 -0.000000000003913
1639
9 0.000000000012509 -0.038129591719242 0.000000000021860 0.269056919019819
1640
10 -0.057175844004053 -0.000000000009330 0.346566651574398 -0.000000000010376
1641
11 -0.000000000015639 0.189488031358407 -0.000000000028642 -0.178529276820254
1642
12 -0.053067632584282 -0.000000000014796 0.531203151170268 -0.000000000010795
1643
13 -0.000000000006949 0.212055493281402 -0.000000000060179 -0.099175277788862
1644
14 0.188335678102336 0.000000000016934 -0.057708262154617 -0.000000000010977
1645
15 0.000000000009730 -0.081164842961377 -0.000000000029879 -0.032386413908487
1646
16 0.310821572608288 -0.000000000002708 0.623241996390266 -0.000000000051949
1647
17 0.000000000015683 -0.262518493747950 -0.000000000018746 -0.328237762845982
1648
18 -0.478499093529751 -0.000000000034322 0.496070170259551 -0.000000000015646
1649
19 0.000000000006391 -0.786417399437013 -0.000000000014793 0.175045448561704
1650
20 2.751550192351035 0.000000000036125 0.702166309480149 -0.000000000103215
1651
21 0.000000000035846 1.953738742625140 0.000000000047539 0.958566123131877
1652
22 0.701517648061530 0.000000000047762 2.228185515954760 -0.000000000049495
1653
23 -0.000000000103164 0.959313138255085 -0.000000000049991 1.870120371858812
1654
Root EOM Energy Delta E Res. Norm Conv?
1655
Norm of residual vector 0 before precondition 0.0000608292930
1656
Norm of residual vector 0 after precondition 0.0000608292930
646
1657
1 0.2492848853 -5.27e-08 6.08e-05 N
1658
Norm of residual vector af preconditioning 0.0000251165381
1659
Norm of final new C in schmidt_add(): 1.000000000000000
1660
Norm of residual vector 1 before precondition 0.0000257137859
1661
Norm of residual vector 1 after precondition 0.0000257137859
647
1662
2 0.2534597381 -5.18e-08 2.57e-05 N
648
Iter=13 L=2 Root EOM Energy Delta E Res. Norm Conv?
649
1 0.2492848853 1.28e-15 6.08e-05 N
650
2 0.2534597381 -5.55e-16 2.57e-05 N
651
Iter=14 L=4 Root EOM Energy Delta E Res. Norm Conv?
652
1 0.2492849425 5.72e-08 1.88e-05 N
653
2 0.2534597445 6.43e-09 1.47e-05 N
654
Iter=15 L=6 Root EOM Energy Delta E Res. Norm Conv?
655
1 0.2492849589 1.63e-08 7.78e-06 N
656
2 0.2534597131 -3.14e-08 1.61e-05 N
657
Iter=16 L=8 Root EOM Energy Delta E Res. Norm Conv?
658
1 0.2492849520 -6.91e-09 2.57e-06 N
659
2 0.2534596800 -3.31e-08 8.14e-06 N
660
Iter=17 L=10 Root EOM Energy Delta E Res. Norm Conv?
661
1 0.2492849537 1.78e-09 1.31e-06 N
662
2 0.2534596897 9.69e-09 2.75e-06 N
663
Iter=18 L=12 Root EOM Energy Delta E Res. Norm Conv?
664
1 0.2492849530 -7.47e-10 7.33e-07 Y
665
2 0.2534596922 2.51e-09 1.06e-06 N
666
Iter=19 L=13 Root EOM Energy Delta E Res. Norm Conv?
667
1 0.2492849530 6.66e-16 7.33e-07 Y
668
2 0.2534596909 -1.33e-09 5.10e-07 Y
1663
Norm of residual vector af preconditioning 0.0000131062274
1664
Norm of final new C in schmidt_add(): 1.000000000000001
1667
1 2 3 4 5 6 7 8 9 10
1669
1 -0.0000000 0.9721958 0.0000000 -0.0936889 0.0000000 -0.0234698 0.0101822 -0.0000000 -0.0000000 0.0403100
1670
2 0.9556601 0.0000000 -0.0612703 -0.0000000 -0.1262208 0.0000000 0.0000000 0.0852195 0.0465510 0.0000000
1671
3 -0.0000000 0.2174818 0.0000000 0.0267849 -0.0000000 0.0098930 -0.0018993 0.0000000 0.0000000 -0.0852681
1672
4 0.2512028 0.0000000 -0.0038948 0.0000000 0.0277949 -0.0000000 -0.0000000 -0.0412943 -0.0682851 -0.0000000
1673
5 0.1433493 -0.0000000 0.2155237 0.0000000 0.6277908 -0.0000000 -0.0000000 -0.5671231 -0.2739934 -0.0000000
1674
6 0.0000000 -0.0701110 0.0000000 -0.4764175 -0.0000000 -0.2221675 0.1138292 -0.0000000 -0.0000000 0.5192102
1675
7 -0.0434552 -0.0000000 -0.0935983 -0.0000000 -0.3181983 -0.0000000 0.0000000 0.0902374 0.0005884 -0.0000000
1676
8 0.0000000 0.0424468 -0.0000000 0.6055281 0.0000000 0.1762083 -0.0902403 0.0000000 0.0000000 0.0492462
1677
9 -0.0297074 0.0000000 -0.3339206 0.0000000 -0.4118456 0.0000000 -0.0000000 -0.2198882 -0.5090220 -0.0000000
1678
10 0.0000000 -0.0268350 0.0000000 -0.5072162 -0.0000000 -0.1788951 -0.0465785 0.0000000 -0.0000000 -0.2714987
1679
11 0.0131273 -0.0000000 0.3754977 0.0000000 0.1744830 -0.0000000 0.0000000 0.4760009 0.0242358 0.0000000
1680
12 -0.0000000 -0.0087604 0.0000000 -0.2580987 0.0000000 0.3427138 -0.0648079 0.0000000 0.0000000 -0.5039240
1681
13 -0.0083909 0.0000000 -0.4702567 -0.0000000 0.0658592 -0.0000000 -0.0000000 -0.3216912 0.1506090 0.0000000
1682
14 0.0000000 0.0040155 0.0000000 0.2000852 -0.0000000 -0.4105630 0.2998518 -0.0000000 0.0000000 0.2261267
1683
15 -0.0060017 0.0000000 -0.5365635 -0.0000000 0.3525163 -0.0000000 0.0000000 0.1347484 0.3396388 -0.0000000
1684
16 -0.0000000 -0.0024790 -0.0000000 -0.1637719 0.0000000 0.6611313 -0.1105645 0.0000000 0.0000000 0.3751108
1685
17 0.0030060 -0.0000000 0.3415068 0.0000000 -0.2777716 0.0000000 -0.0000000 -0.2447747 -0.0666913 0.0000000
1686
18 -0.0000000 0.0007485 -0.0000000 0.0754513 -0.0000000 -0.2927782 -0.0109844 0.0000000 0.0000000 -0.2934312
1687
19 -0.0017587 0.0000000 -0.2409825 -0.0000000 0.2732265 -0.0000000 0.0000000 0.4210705 -0.5287603 -0.0000000
1688
20 -0.0000000 0.0002221 -0.0000000 0.0166827 -0.0000000 -0.1867546 -0.3656973 0.0000000 0.0000000 -0.2038476
1689
21 -0.0003972 0.0000000 -0.0638491 -0.0000000 0.0749474 0.0000000 0.0000000 0.1460103 -0.3124707 -0.0000000
1690
22 -0.0000000 0.0000990 -0.0000000 0.0105638 -0.0000000 -0.1737701 -0.6490370 0.0000000 0.0000000 0.1028353
1691
23 0.0001229 -0.0000000 0.0264619 0.0000000 -0.0427923 0.0000000 0.0000000 -0.0784658 0.3724190 -0.0000000
1692
24 -0.0000000 -0.0000415 -0.0000000 0.0067657 0.0000000 0.1141854 0.5614115 -0.0000000 -0.0000000 -0.2477438
1694
11 12 13 14 15 16 17 18 19 20
1696
1 -0.0000000 0.0326143 -0.0000000 0.1107151 -0.0000000 0.0000000 0.0834412 0.0000000 0.0671566 0.0060281
1697
2 0.0189504 0.0000000 0.1385639 0.0000000 0.0429127 -0.1723552 0.0000000 -0.0412135 -0.0000000 0.0000000
1698
3 -0.0000000 -0.0586741 0.0000000 -0.4541683 0.0000000 -0.0000000 -0.4021571 -0.0000000 -0.3229791 -0.0332674
1699
4 -0.0029876 -0.0000000 -0.5274252 -0.0000000 -0.1857722 0.7175110 -0.0000000 0.1800754 0.0000000 -0.0000000
1700
5 -0.2025185 -0.0000000 -0.0973528 0.0000000 0.0842887 -0.1405741 0.0000000 -0.2406116 -0.0000000 -0.0000000
1701
6 -0.0000000 0.4189576 -0.0000000 0.3475421 -0.0000000 -0.0000000 -0.1937619 -0.0000000 -0.0075169 -0.1111463
1702
7 -0.1007529 -0.0000000 -0.2209724 0.0000000 0.1279317 -0.0387431 0.0000000 -0.8011902 -0.0000000 -0.0000000
1703
8 0.0000000 0.0329867 -0.0000000 0.3118319 -0.0000000 -0.0000000 -0.3034429 -0.0000000 0.2896966 -0.2825225
1704
9 -0.3898209 -0.0000000 -0.2918723 0.0000000 0.0565090 -0.2591823 0.0000000 0.2843274 0.0000000 0.0000000
1705
10 0.0000000 -0.4365172 -0.0000000 -0.1626131 0.0000000 -0.0000000 -0.2416823 -0.0000000 0.3911186 -0.2507008
1706
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7 0.0849564 -0.0000000 -0.0224567 0.0000000 0.2710992 -0.0000000 0.0726746 -0.0405846 -0.0000000 -0.0000000
1915
8 -0.0000000 -0.0171211 0.0000000 -0.0616486 0.0000000 0.1527158 0.0000000 0.0000000 0.3797530 -0.2763005
1916
9 -0.2487538 -0.0000000 -0.5870641 -0.0000000 0.3988192 -0.0000000 0.0628214 0.1528352 -0.0000000 0.0000000
1917
10 -0.0000000 -0.1246116 0.0000000 0.3493406 0.0000000 -0.4480908 -0.0000000 0.0000000 0.2648623 -0.2003785
1918
11 0.4758601 0.0000000 -0.0050636 -0.0000000 0.4105192 -0.0000000 -0.0710295 0.2853178 -0.0000000 0.0000000
1919
12 -0.0000000 -0.2624632 0.0000000 0.3980841 -0.0000000 0.4670050 0.0000000 -0.0000000 -0.3654517 -0.0169462
1920
13 -0.3202696 0.0000000 0.2908010 -0.0000000 -0.2569137 -0.0000000 -0.2242631 0.2478036 -0.0000000 0.0000000
1921
14 0.0000000 0.3364603 -0.0000000 -0.0449086 -0.0000000 -0.1717548 -0.0000000 -0.0000000 -0.5813235 0.1739624
1922
15 0.1697446 0.0000000 0.3055383 0.0000000 0.3996918 -0.0000000 0.2671956 -0.3184292 0.0000000 0.0000000
1923
16 -0.0000000 0.1524797 -0.0000000 -0.3668555 0.0000000 -0.2589455 -0.0000000 -0.0000000 -0.2669782 0.1855219
1924
17 -0.2740496 0.0000000 0.0941551 -0.0000000 -0.1565354 -0.0000000 0.2921030 -0.5377386 0.0000000 0.0000000
1925
18 0.0000000 -0.2648824 0.0000000 0.1010470 0.0000000 0.2179917 0.0000000 -0.0000000 -0.2248896 -0.0105775
1926
19 0.3962603 -0.0000000 -0.5690719 -0.0000000 -0.4168030 -0.0000000 0.2427410 -0.2611970 0.0000000 -0.0000000
1927
20 -0.0000000 -0.5623539 0.0000000 -0.2239698 0.0000000 0.1595155 -0.0000000 0.0000000 0.0962160 0.5646096
1928
21 0.1158979 -0.0000000 -0.2131144 0.0000000 -0.2220415 0.0000000 -0.5876160 0.0008344 -0.0000000 -0.0000000
1929
22 0.0000000 -0.5744831 0.0000000 -0.4533242 0.0000000 -0.3372748 -0.0000000 -0.0000000 -0.2289049 -0.4119518
1930
23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1931
24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1935
1 0.0000000 0.0000000 0.0147970 0.1394455 0.0000000 0.0322693
1936
2 -0.0386283 -0.0816705 -0.0000000 0.0000000 0.0283282 0.0000000
1937
3 -0.0000000 -0.0000000 -0.0696088 -0.6744415 -0.0000000 -0.1460292
1938
4 0.1692350 0.3386134 0.0000000 -0.0000000 -0.1118661 -0.0000000
1939
5 -0.2380614 -0.0238159 -0.0000000 0.0000000 -0.0843453 0.0000000
1940
6 -0.0000000 -0.0000000 0.0775558 -0.2838481 -0.0000000 0.1055457
1941
7 -0.8000339 0.1629573 -0.0000000 0.0000000 -0.3634025 0.0000000
1942
8 -0.0000000 -0.0000000 0.3216646 -0.2300266 0.0000000 0.4379432
1943
9 0.2895314 -0.1923499 0.0000000 -0.0000000 0.0063520 0.0000000
1944
10 0.0000000 -0.0000000 0.3548916 0.0221815 0.0000000 0.3737318
1945
11 0.2376214 -0.2173502 0.0000000 0.0000000 -0.4918156 0.0000000
1946
12 0.0000000 0.0000000 -0.1229962 -0.3591972 -0.0000000 0.2972272
1947
13 0.1474578 -0.0100165 0.0000000 -0.0000000 -0.6215091 0.0000000
1948
14 -0.0000000 0.0000000 0.0669293 -0.1545141 0.0000000 0.4651194
1949
15 -0.0153842 -0.3419755 -0.0000000 0.0000000 0.1159724 0.0000000
1950
16 -0.0000000 -0.0000000 0.4327192 0.0509768 0.0000000 0.0361422
1951
17 0.0978325 -0.4522995 -0.0000000 0.0000000 -0.3297907 0.0000000
1952
18 -0.0000000 -0.0000000 0.7089573 -0.1388901 0.0000000 -0.4591264
1953
19 0.0393143 0.1448509 0.0000000 0.0000000 -0.2849006 0.0000000
1954
20 -0.0000000 0.0000000 0.0559696 0.3746236 0.0000000 0.3435514
1955
21 -0.3158326 -0.6516938 -0.0000000 0.0000000 0.1262203 0.0000000
1956
22 0.0000000 -0.0000000 -0.2165596 -0.2767319 0.0000000 -0.0146159
1957
23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1958
24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1959
Iter=13 L=4 The G Matrix
1963
0 0.249284885295520 -0.000000000000006 0.000211708263722 -0.000000000000013
1964
1 -0.000000000000000 0.253459738083368 -0.000000000000116 -0.000893614967241
1965
2 -0.000000000000029 -0.000000000000000 1.124091570119695 -0.000000000023677
1966
3 -0.000000000000000 -0.000000000000492 -0.000000000023912 0.643556670919373
1967
Root EOM Energy Delta E Res. Norm Conv?
1968
Norm of residual vector 0 before precondition 0.0000608292930
1969
Norm of residual vector 0 after precondition 0.0000608292930
1970
1 0.2492848853 2.78e-16 6.08e-05 N
1971
Norm of residual vector af preconditioning 0.0000251165381
1972
Norm of final new C in schmidt_add(): 1.000000000000000
1973
Norm of residual vector 1 before precondition 0.0000257137867
1974
Norm of residual vector 1 after precondition 0.0000257137867
1975
2 0.2534597381 -1.39e-15 2.57e-05 N
1976
Norm of residual vector af preconditioning 0.0000131062275
1977
Norm of final new C in schmidt_add(): 1.000000000000000
1978
Iter=14 L=6 resetting norm
1986
0 0.249284885295520 -0.000000000000006 0.000211708263722 -0.000000000000013 -0.001989356910201
1987
1 -0.000000000000000 0.253459738083368 -0.000000000000116 -0.000893614967241 0.000000000000105
1988
2 -0.000000000000029 -0.000000000000000 1.124091570119695 -0.000000000023677 -0.533142207214779
1989
3 -0.000000000000000 -0.000000000000492 -0.000000000023912 0.643556670919373 0.000000000018092
1990
4 0.000052178065109 -0.000000000000002 -0.532882788487781 0.000000000017894 2.211677001301489
1991
5 -0.000000000000001 0.000021190489663 0.000000000024793 0.520147392922427 -0.000000000033473
1996
1 -0.000683070985808
1999
4 -0.000000000033288
2001
Root EOM Energy Delta E Res. Norm Conv?
2002
Norm of residual vector 0 before precondition 0.0000155327552
2003
Norm of residual vector 0 after precondition 0.0000155327552
2004
1 0.2492849446 5.93e-08 1.55e-05 N
2005
Norm of residual vector af preconditioning 0.0000079397012
2006
Norm of final new C in schmidt_add(): 1.000000000000001
2007
Norm of residual vector 1 before precondition 0.0000185477916
2008
Norm of residual vector 1 after precondition 0.0000185477916
2009
2 0.2534597246 -1.35e-08 1.85e-05 N
2010
Norm of residual vector af preconditioning 0.0000112622597
2011
Norm of final new C in schmidt_add(): 0.999999999999997
2012
Iter=15 L=8 resetting norm
2020
0 0.249284885295520 -0.000000000000006 0.000211708263722 -0.000000000000013 -0.001989356910201
2021
1 -0.000000000000000 0.253459738083368 -0.000000000000116 -0.000893614967241 0.000000000000105
2022
2 -0.000000000000029 -0.000000000000000 1.124091570119695 -0.000000000023677 -0.533142207214779
2023
3 -0.000000000000000 -0.000000000000492 -0.000000000023912 0.643556670919373 0.000000000018092
2024
4 0.000052178065109 -0.000000000000002 -0.532882788487781 0.000000000017894 2.211677001301489
2025
5 -0.000000000000001 0.000021190489663 0.000000000024793 0.520147392922427 -0.000000000033473
2026
6 0.000008730641605 -0.000000000000002 0.037639090172109 0.000000000003360 0.653303403550854
2027
7 -0.000000000000004 -0.000007556934016 0.000000000020976 -0.060469871451362 -0.000000000173109
2031
0 0.000000000000076 0.000455957374370 -0.000000000000223
2032
1 -0.000683070985808 0.000000000000111 0.000552051717209
2033
2 0.000000000025061 0.036435886406626 0.000000000020831
2034
3 0.519321612264675 0.000000000003670 -0.060099330275304
2035
4 -0.000000000033288 0.654874063987567 -0.000000000173364
2036
5 1.741060203645215 -0.000000000167554 -0.894902494863054
2037
6 -0.000000000167425 1.779045206139156 -0.000000000057383
2038
7 -0.894761182318553 -0.000000000057969 1.748821807082813
2039
Root EOM Energy Delta E Res. Norm Conv?
2040
Norm of residual vector 0 before precondition 0.0000061147618
2041
Norm of residual vector 0 after precondition 0.0000061147618
2042
1 0.2492849571 1.25e-08 6.11e-06 N
2043
Norm of residual vector af preconditioning 0.0000029846666
2044
Norm of final new C in schmidt_add(): 1.000000000000001
2045
Norm of residual vector 1 before precondition 0.0000124172126
2046
Norm of residual vector 1 after precondition 0.0000124172126
2047
2 0.2534597043 -2.03e-08 1.24e-05 N
2048
Norm of residual vector af preconditioning 0.0000061894521
2049
Norm of final new C in schmidt_add(): 0.999999999999999
2050
Iter=16 L=10 resetting norm
2058
0 0.249284885295520 -0.000000000000006 0.000211708263722 -0.000000000000013 -0.001989356910201
2059
1 -0.000000000000000 0.253459738083368 -0.000000000000116 -0.000893614967241 0.000000000000105
2060
2 -0.000000000000029 -0.000000000000000 1.124091570119695 -0.000000000023677 -0.533142207214779
2061
3 -0.000000000000000 -0.000000000000492 -0.000000000023912 0.643556670919373 0.000000000018092
2062
4 0.000052178065109 -0.000000000000002 -0.532882788487781 0.000000000017894 2.211677001301489
2063
5 -0.000000000000001 0.000021190489663 0.000000000024793 0.520147392922427 -0.000000000033473
2064
6 0.000008730641605 -0.000000000000002 0.037639090172109 0.000000000003360 0.653303403550854
2065
7 -0.000000000000004 -0.000007556934016 0.000000000020976 -0.060469871451362 -0.000000000173109
2066
8 -0.000010302914390 -0.000000000000000 0.084249563041303 0.000000000037934 -0.277073315527597
2067
9 0.000000000000001 0.000002694758892 -0.000000000019464 0.175667312760937 0.000000000044395
2071
0 0.000000000000076 0.000455957374370 -0.000000000000223 0.001955681728470 -0.000000000000870
2072
1 -0.000683070985808 0.000000000000111 0.000552051717209 0.000000000000131 -0.001203441105791
2073
2 0.000000000025061 0.036435886406626 0.000000000020831 0.083654788573417 -0.000000000019068
2074
3 0.519321612264675 0.000000000003670 -0.060099330275304 0.000000000038219 0.176443885987099
2075
4 -0.000000000033288 0.654874063987567 -0.000000000173364 -0.277009390479671 0.000000000044045
2076
5 1.741060203645215 -0.000000000167554 -0.894902494863054 0.000000000017587 0.215755274360311
2077
6 -0.000000000167425 1.779045206139156 -0.000000000057383 0.705456224087535 -0.000000000087273
2078
7 -0.894761182318553 -0.000000000057969 1.748821807082813 0.000000000046082 0.610640554153840
2079
8 0.000000000017233 0.706140664962251 0.000000000046773 1.979912996380593 -0.000000000022061
2080
9 0.215178467097522 -0.000000000087656 0.610786681848406 -0.000000000022173 1.949851460921805
2081
Root EOM Energy Delta E Res. Norm Conv?
2082
Norm of residual vector 0 before precondition 0.0000020325477
2083
Norm of residual vector 0 after precondition 0.0000020325477
2084
1 0.2492849532 -3.86e-09 2.03e-06 N
2085
Norm of residual vector af preconditioning 0.0000010368450
2086
Norm of final new C in schmidt_add(): 1.000000000000000
2087
Norm of residual vector 1 before precondition 0.0000057452742
2088
Norm of residual vector 1 after precondition 0.0000057452742
2089
2 0.2534596877 -1.66e-08 5.75e-06 N
2090
Norm of residual vector af preconditioning 0.0000026645723
2091
Norm of final new C in schmidt_add(): 1.000000000000003
2092
Iter=17 L=12 resetting norm
2100
0 0.249284885295520 -0.000000000000006 0.000211708263722 -0.000000000000013 -0.001989356910201
2101
1 -0.000000000000000 0.253459738083368 -0.000000000000116 -0.000893614967241 0.000000000000105
2102
2 -0.000000000000029 -0.000000000000000 1.124091570119695 -0.000000000023677 -0.533142207214779
2103
3 -0.000000000000000 -0.000000000000492 -0.000000000023912 0.643556670919373 0.000000000018092
2104
4 0.000052178065109 -0.000000000000002 -0.532882788487781 0.000000000017894 2.211677001301489
2105
5 -0.000000000000001 0.000021190489663 0.000000000024793 0.520147392922427 -0.000000000033473
2106
6 0.000008730641605 -0.000000000000002 0.037639090172109 0.000000000003360 0.653303403550854
2107
7 -0.000000000000004 -0.000007556934016 0.000000000020976 -0.060469871451362 -0.000000000173109
2108
8 -0.000010302914390 -0.000000000000000 0.084249563041303 0.000000000037934 -0.277073315527597
2109
9 0.000000000000001 0.000002694758892 -0.000000000019464 0.175667312760937 0.000000000044395
2110
10 0.000004171046225 -0.000000000000001 -0.083443091156880 -0.000000000004998 0.118630436212723
2111
11 0.000000000000002 0.000000199864585 -0.000000000047660 -0.022433244693922 0.000000000081169
2115
0 0.000000000000076 0.000455957374370 -0.000000000000223 0.001955681728470 -0.000000000000870
2116
1 -0.000683070985808 0.000000000000111 0.000552051717209 0.000000000000131 -0.001203441105791
2117
2 0.000000000025061 0.036435886406626 0.000000000020831 0.083654788573417 -0.000000000019068
2118
3 0.519321612264675 0.000000000003670 -0.060099330275304 0.000000000038219 0.176443885987099
2119
4 -0.000000000033288 0.654874063987567 -0.000000000173364 -0.277009390479671 0.000000000044045
2120
5 1.741060203645215 -0.000000000167554 -0.894902494863054 0.000000000017587 0.215755274360311
2121
6 -0.000000000167425 1.779045206139156 -0.000000000057383 0.705456224087535 -0.000000000087273
2122
7 -0.894761182318553 -0.000000000057969 1.748821807082813 0.000000000046082 0.610640554153840
2123
8 0.000000000017233 0.706140664962251 0.000000000046773 1.979912996380593 -0.000000000022061
2124
9 0.215178467097522 -0.000000000087656 0.610786681848406 -0.000000000022173 1.949851460921805
2125
10 0.000000000071785 -0.009321494727884 -0.000000000212514 0.740351802911472 -0.000000000124152
2126
11 -0.181105965732851 0.000000000022818 0.262861202748785 0.000000000093735 -0.596124476088467
2130
0 0.000560636884281 0.000000000000729
2131
1 0.000000000000427 0.001430843431572
2132
2 -0.083432310516911 -0.000000000048048
2133
3 -0.000000000005550 -0.022920362697940
2134
4 0.118958680641421 0.000000000081746
2135
5 0.000000000071110 -0.180563665572236
2136
6 -0.011001984298324 0.000000000022364
2137
7 -0.000000000212849 0.264421626265488
2138
8 0.739939529340480 0.000000000093457
2139
9 -0.000000000123420 -0.595965899455145
2140
10 1.780971251164478 -0.000000000147175
2141
11 -0.000000000147623 2.143849418964004
2142
Root EOM Energy Delta E Res. Norm Conv?
2143
Norm of residual vector 0 before precondition 0.0000010149482
2144
Norm of residual vector 0 after precondition 0.0000010149482
2145
1 0.2492849534 1.61e-10 1.01e-06 N
2146
Norm of residual vector af preconditioning 0.0000005225591
2147
Norm of final new C in schmidt_add(): 1.000000000000000
2148
Norm of residual vector 1 before precondition 0.0000023186069
2149
Norm of residual vector 1 after precondition 0.0000023186069
2150
2 0.2534596884 7.01e-10 2.32e-06 N
2151
Norm of residual vector af preconditioning 0.0000011366188
2152
Norm of final new C in schmidt_add(): 0.999999999999998
2153
Iter=18 L=14 resetting norm
2161
0 0.249284885295520 -0.000000000000006 0.000211708263722 -0.000000000000013 -0.001989356910201
2162
1 -0.000000000000000 0.253459738083368 -0.000000000000116 -0.000893614967241 0.000000000000105
2163
2 -0.000000000000029 -0.000000000000000 1.124091570119695 -0.000000000023677 -0.533142207214779
2164
3 -0.000000000000000 -0.000000000000492 -0.000000000023912 0.643556670919373 0.000000000018092
2165
4 0.000052178065109 -0.000000000000002 -0.532882788487781 0.000000000017894 2.211677001301489
2166
5 -0.000000000000001 0.000021190489663 0.000000000024793 0.520147392922427 -0.000000000033473
2167
6 0.000008730641605 -0.000000000000002 0.037639090172109 0.000000000003360 0.653303403550854
2168
7 -0.000000000000004 -0.000007556934016 0.000000000020976 -0.060469871451362 -0.000000000173109
2169
8 -0.000010302914390 -0.000000000000000 0.084249563041303 0.000000000037934 -0.277073315527597
2170
9 0.000000000000001 0.000002694758892 -0.000000000019464 0.175667312760937 0.000000000044395
2171
10 0.000004171046225 -0.000000000000001 -0.083443091156880 -0.000000000004998 0.118630436212723
2172
11 0.000000000000002 0.000000199864585 -0.000000000047660 -0.022433244693922 0.000000000081169
2173
12 0.000002245694066 0.000000000000002 0.004673201281733 0.000000000079617 0.188649813110523
2174
13 -0.000000000000000 -0.000001275510817 0.000000000043805 -0.052339166246934 0.000000000031401
2178
0 0.000000000000076 0.000455957374370 -0.000000000000223 0.001955681728470 -0.000000000000870
2179
1 -0.000683070985808 0.000000000000111 0.000552051717209 0.000000000000131 -0.001203441105791
2180
2 0.000000000025061 0.036435886406626 0.000000000020831 0.083654788573417 -0.000000000019068
2181
3 0.519321612264675 0.000000000003670 -0.060099330275304 0.000000000038219 0.176443885987099
2182
4 -0.000000000033288 0.654874063987567 -0.000000000173364 -0.277009390479671 0.000000000044045
2183
5 1.741060203645215 -0.000000000167554 -0.894902494863054 0.000000000017587 0.215755274360311
2184
6 -0.000000000167425 1.779045206139156 -0.000000000057383 0.705456224087535 -0.000000000087273
2185
7 -0.894761182318553 -0.000000000057969 1.748821807082813 0.000000000046082 0.610640554153840
2186
8 0.000000000017233 0.706140664962251 0.000000000046773 1.979912996380593 -0.000000000022061
2187
9 0.215178467097522 -0.000000000087656 0.610786681848406 -0.000000000022173 1.949851460921805
2188
10 0.000000000071785 -0.009321494727884 -0.000000000212514 0.740351802911472 -0.000000000124152
2189
11 -0.181105965732851 0.000000000022818 0.262861202748785 0.000000000093735 -0.596124476088467
2190
12 0.000000000167742 0.514473425849944 -0.000000000115321 0.244574692804595 0.000000000097299
2191
13 0.017382433451637 0.000000000171126 -0.390709273152759 -0.000000000142275 -0.546345830197434
2195
0 0.000560636884281 0.000000000000729 -0.000832895185945 -0.000000000001255
2196
1 0.000000000000427 0.001430843431572 -0.000000000002646 0.002088086514858
2197
2 -0.083432310516911 -0.000000000048048 0.005237673769801 0.000000000044807
2198
3 -0.000000000005550 -0.022920362697940 0.000000000080417 -0.053367369273954
2199
4 0.118958680641421 0.000000000081746 0.187131948465644 0.000000000029973
2200
5 0.000000000071110 -0.180563665572236 0.000000000167299 0.016563638856038
2201
6 -0.011001984298324 0.000000000022364 0.513539766400526 0.000000000170971
2202
7 -0.000000000212849 0.264421626265488 -0.000000000113317 -0.390841207466629
2203
8 0.739939529340480 0.000000000093457 0.244013082950794 -0.000000000142661
2204
9 -0.000000000123420 -0.595965899455145 0.000000000098352 -0.546814005088037
2205
10 1.780971251164478 -0.000000000147175 -0.906213159400381 -0.000000000268600
2206
11 -0.000000000147623 2.143849418964004 -0.000000000081189 -0.693132133311489
2207
12 -0.905115451029234 -0.000000000079900 2.295695893724949 0.000000000317950
2208
13 -0.000000000267439 -0.693377668402447 0.000000000318926 2.199774783469895
2209
Root EOM Energy Delta E Res. Norm Conv?
2210
Norm of residual vector 0 before precondition 0.0000004585518
2211
Norm of residual vector 0 after precondition 0.0000004585518
2212
1 0.2492849526 -7.44e-10 4.59e-07 Y
2213
Norm of residual vector 1 before precondition 0.0000008371733
2214
Norm of residual vector 1 after precondition 0.0000008371733
2215
2 0.2534596915 3.08e-09 8.37e-07 Y
669
2216
Collapsing to only 2 vector(s).
2219
1 2 3 4 5 6 7 8 9 10
2221
1 1.0000000 -0.0000000 0.0000000 -0.0005993 0.0000000 -0.0016275 0.0000000 0.0002014 -0.0000000 -0.0009340
2222
2 0.0000000 1.0000000 0.0068598 -0.0000000 -0.0018703 -0.0000000 -0.0015157 0.0000000 0.0007566 -0.0000000
2223
3 -0.0000233 0.0000000 -0.0000000 -0.1904227 -0.0000000 0.6926593 0.0000000 0.6105767 -0.0000000 -0.3216157
2224
4 -0.0000000 0.0000701 -0.7239781 0.0000000 0.5428725 -0.0000000 -0.3382152 0.0000000 -0.2268254 0.0000000
2225
5 -0.0000385 0.0000000 -0.0000000 -0.3665366 -0.0000000 0.3161915 -0.0000000 -0.0128695 0.0000000 0.7534759
2226
6 0.0000000 -0.0000607 0.5329574 -0.0000000 0.1567977 0.0000000 -0.3365295 0.0000000 -0.6510086 0.0000000
2227
7 0.0000138 -0.0000000 0.0000000 0.3943867 0.0000000 -0.3373185 0.0000000 0.5847030 0.0000000 -0.0164244
2228
8 0.0000000 -0.0000342 0.3907803 -0.0000000 0.4516753 0.0000000 -0.4147709 -0.0000000 0.3968404 -0.0000000
2229
9 -0.0000058 0.0000000 -0.0000000 -0.5577463 -0.0000000 -0.1076729 -0.0000000 -0.2273118 -0.0000000 -0.4547644
2230
10 -0.0000000 0.0000132 -0.1784226 0.0000000 -0.5477118 0.0000000 -0.2388224 0.0000000 -0.0905525 0.0000000
2231
11 0.0000024 -0.0000000 0.0000000 0.5373292 0.0000000 0.4188728 0.0000000 -0.2461403 0.0000000 0.1078442
2232
12 0.0000000 0.0000044 -0.0809773 0.0000000 -0.3600164 0.0000000 -0.4699969 0.0000000 -0.3016862 -0.0000000
2233
13 0.0000008 -0.0000000 0.0000000 0.2721128 0.0000000 0.3455602 0.0000000 -0.4158090 -0.0000000 -0.3318521
2234
14 0.0000000 0.0000015 -0.0257642 0.0000000 -0.2170016 0.0000000 -0.5677922 -0.0000000 0.5177266 -0.0000000
2238
1 -0.0000000 -0.0005651 -0.0003866 0.0000000
2239
2 0.0008419 -0.0000000 -0.0000000 -0.0001084
2240
3 -0.0000000 0.0492559 -0.0725021 0.0000000
2241
4 -0.1087699 0.0000000 -0.0000000 -0.0582929
2242
5 0.0000000 -0.2012432 0.3973729 -0.0000000
2243
6 -0.1692291 -0.0000000 -0.0000000 -0.3552181
2244
7 -0.0000000 -0.4041743 0.4735117 -0.0000000
2245
8 -0.1750540 0.0000000 0.0000000 0.5325207
2246
9 -0.0000000 -0.6375950 0.1052564 -0.0000000
2247
10 -0.7403970 0.0000000 0.0000000 0.2354574
2248
11 -0.0000000 -0.5880763 -0.3447203 0.0000000
2249
12 0.6087968 -0.0000000 0.0000000 0.4237598
2250
13 -0.0000000 0.2033634 0.6947760 -0.0000000
2251
14 0.1003235 0.0000000 -0.0000000 -0.5931536
2254
1 2 3 4 5 6 7 8 9 10
2256
1 1.0000000 -0.0000000 -0.0000000 0.0007147 0.0000000 0.0009032 0.0000000 -0.0003804 -0.0010897 0.0000000
2257
2 0.0000000 1.0000000 -0.0075532 0.0000000 0.0003815 -0.0000000 0.0000626 0.0000000 -0.0000000 -0.0005397
2258
3 -0.0000233 0.0000000 0.0000000 -0.3262331 0.0000000 -0.8423004 0.0000000 -0.3209996 -0.2679839 0.0000000
2259
4 -0.0000000 0.0000699 0.7305525 0.0000000 -0.5864955 0.0000000 -0.2991287 -0.0000000 0.0000000 0.0245821
2260
5 -0.0000383 0.0000000 -0.0000000 -0.4394738 -0.0000000 -0.1918451 -0.0000000 0.1984149 0.7532653 -0.0000000
2261
6 0.0000000 -0.0000605 -0.5334585 -0.0000000 -0.2239372 -0.0000000 -0.4930445 -0.0000000 -0.0000000 -0.1221533
2262
7 0.0000137 -0.0000000 -0.0000000 0.5546814 -0.0000000 -0.1035066 0.0000000 -0.5846494 0.1475002 0.0000000
2263
8 0.0000000 -0.0000340 -0.3884656 -0.0000000 -0.5477609 -0.0000000 -0.1847293 0.0000000 0.0000000 0.4275615
2264
9 -0.0000054 0.0000000 0.0000000 -0.5238355 0.0000000 0.3404413 -0.0000000 -0.1191821 -0.5020991 0.0000000
2265
10 -0.0000000 0.0000123 0.1626163 0.0000000 0.4903146 -0.0000000 -0.4427760 -0.0000000 0.0000000 0.7250345
2266
11 0.0000017 -0.0000000 -0.0000000 0.3440336 -0.0000000 -0.3565259 -0.0000000 0.7082170 -0.2948135 0.0000000
2267
12 0.0000000 0.0000035 0.0656388 0.0000000 0.2557825 -0.0000000 -0.6612516 -0.0000000 -0.0000000 -0.5253476
2271
1 -0.0000000 -0.0002943
2272
2 -0.0006503 -0.0000000
2273
3 0.0000000 0.0981824
2274
4 0.1781394 -0.0000000
2275
5 -0.0000000 -0.4061735
2276
6 0.6395949 -0.0000000
2277
7 -0.0000000 -0.5630391
2278
8 -0.5798831 0.0000000
2279
9 -0.0000000 -0.5849617
2280
10 0.0986785 0.0000000
2281
11 0.0000000 -0.4076640
2282
12 -0.4617169 -0.0000000
2285
1 2 3 4 5 6 7 8 9 10
2287
1 1.0000000 -0.0000000 0.0000000 -0.0005993 0.0000000 -0.0016275 0.0000000 0.0002014 -0.0000000 -0.0009340
2288
2 0.0000000 1.0000000 0.0068598 -0.0000000 -0.0018703 -0.0000000 -0.0015157 0.0000000 0.0007566 -0.0000000
2289
3 -0.0000233 0.0000000 -0.0000000 -0.1904227 -0.0000000 0.6926593 0.0000000 0.6105767 -0.0000000 -0.3216157
2290
4 -0.0000000 0.0000701 -0.7239781 0.0000000 0.5428725 -0.0000000 -0.3382152 0.0000000 -0.2268254 0.0000000
2291
5 -0.0000385 0.0000000 -0.0000000 -0.3665366 -0.0000000 0.3161915 -0.0000000 -0.0128695 0.0000000 0.7534759
2292
6 0.0000000 -0.0000607 0.5329574 -0.0000000 0.1567977 0.0000000 -0.3365295 0.0000000 -0.6510086 0.0000000
2293
7 0.0000138 -0.0000000 0.0000000 0.3943867 0.0000000 -0.3373185 0.0000000 0.5847030 0.0000000 -0.0164244
2294
8 0.0000000 -0.0000342 0.3907803 -0.0000000 0.4516753 0.0000000 -0.4147709 -0.0000000 0.3968404 -0.0000000
2295
9 -0.0000058 0.0000000 -0.0000000 -0.5577463 -0.0000000 -0.1076729 -0.0000000 -0.2273118 -0.0000000 -0.4547644
2296
10 -0.0000000 0.0000132 -0.1784226 0.0000000 -0.5477118 0.0000000 -0.2388224 0.0000000 -0.0905525 0.0000000
2297
11 0.0000024 -0.0000000 0.0000000 0.5373292 0.0000000 0.4188728 0.0000000 -0.2461403 0.0000000 0.1078442
2298
12 0.0000000 0.0000044 -0.0809773 0.0000000 -0.3600164 0.0000000 -0.4699969 0.0000000 -0.3016862 -0.0000000
2299
13 0.0000008 -0.0000000 0.0000000 0.2721128 0.0000000 0.3455602 0.0000000 -0.4158090 -0.0000000 -0.3318521
2300
14 0.0000000 0.0000015 -0.0257642 0.0000000 -0.2170016 0.0000000 -0.5677922 -0.0000000 0.5177266 -0.0000000
2304
1 -0.0000000 -0.0005651 -0.0003866 0.0000000
2305
2 0.0008419 -0.0000000 -0.0000000 -0.0001084
2306
3 -0.0000000 0.0492559 -0.0725021 0.0000000
2307
4 -0.1087699 0.0000000 -0.0000000 -0.0582929
2308
5 0.0000000 -0.2012432 0.3973729 -0.0000000
2309
6 -0.1692291 -0.0000000 -0.0000000 -0.3552181
2310
7 -0.0000000 -0.4041743 0.4735117 -0.0000000
2311
8 -0.1750540 0.0000000 0.0000000 0.5325207
2312
9 -0.0000000 -0.6375950 0.1052564 -0.0000000
2313
10 -0.7403970 0.0000000 0.0000000 0.2354574
2314
11 -0.0000000 -0.5880763 -0.3447203 0.0000000
2315
12 0.6087968 -0.0000000 0.0000000 0.4237598
2316
13 -0.0000000 0.2033634 0.6947760 -0.0000000
2317
14 0.1003235 0.0000000 -0.0000000 -0.5931536
671
2319
Procedure converged for 2 root(s).
672
Energy written to chkpt:Etot -150.9090140039
673
EOM CC2 R0 for root 0 = 0.00222231635
674
EOM CC2 R0 for root 1 = -0.00000000000
2320
Energy written to chkpt:Etot -150.9090140033
2321
EOM CC2 R0 for root 0 = -0.00222235788
2322
Norm with produced ROHF-like quantities = 1.0000000000
2327
pnum = 0 qnum = 1 irrep = 0
2330
Row and column dimensions for DPD Block:
2331
----------------------------------------
2332
Irrep: 0 row = 7 col = 29
2334
File 122 DPD File2: RIA 0 0
2336
----------------------------------------
2339
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
2341
0 ( 0) 0.005223455252914 0.000000000000039 -0.000000000000012 0.000800388929774 0.000000000000021 0.000105629350356 -0.000000000000014 -0.000000000000013 0.000263546456725
2342
1 ( 1) 0.000000000000015 0.001709567882642 -0.003050063119255 0.000000000000013 -0.000583390397353 -0.000000000000014 -0.001778040350650 -0.000723428569011 -0.000000000000036
2343
2 ( 2) -0.015701080017264 -0.000000000000104 0.000000000000043 -0.003529241467552 -0.000000000000092 -0.000902867109646 -0.000000000000010 -0.000000000000045 0.000982179520155
2344
3 ( 3) 0.000000000003921 -0.028996316782043 0.027940603619723 0.000000000000488 -0.007244602799283 0.000000000000067 -0.004330923094865 -0.001706959130718 -0.000000000000108
2345
4 ( 4) 0.032948063208666 -0.000000000000167 0.000000000000325 0.003893233183868 0.000000000000008 0.002481885531950 -0.000000000000051 -0.000000000000016 0.000731295037877
2346
5 ( 5) -0.000000000005233 0.029694754300759 -0.024620399553322 -0.000000000000602 0.007471732446857 -0.000000000000170 -0.000284546052717 0.002316985309561 0.000000000000116
2347
6 ( 6) -0.676945338457656 -0.000000000004435 0.000000000000799 -0.059498055050901 -0.000000000001721 -0.021205553357819 0.000000000000314 -0.000000000000336 0.000842036637223
2349
9 10 11 12 13 14 15 16 17
2350
( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) ( 17)
2352
0 ( 0) -0.000351444962074 0.000000000000005 0.000066704653573 -0.000892087867216 0.000000000000014 -0.000000000000004 0.000635519079760 -0.000000000000004 -0.000465007051453
2353
1 ( 1) 0.000000000000003 -0.000349085654744 0.000000000000005 -0.000000000000022 -0.001160458863521 0.000689936868462 0.000000000000002 0.000408879461276 -0.000000000000015
2354
2 ( 2) 0.000423062573603 -0.000000000000025 -0.000999385627624 0.001732820648757 -0.000000000000031 -0.000000000000000 -0.000727890726626 0.000000000000013 0.000485781599811
2355
3 ( 3) -0.000000000000139 -0.005918193269945 -0.000000000000083 -0.000000000000019 0.000585593017528 -0.001524041769540 0.000000000000099 0.002708704669072 -0.000000000000062
2356
4 ( 4) 0.001634417998355 -0.000000000000112 -0.000551810180955 -0.000831371005151 0.000000000000006 -0.000000000000002 0.000936977329372 0.000000000000017 -0.000325760724258
2357
5 ( 5) 0.000000000000185 0.006384227027722 0.000000000000123 0.000000000000056 0.001481604590600 -0.000086559587053 -0.000000000000109 -0.001584529083875 0.000000000000061
2358
6 ( 6) 0.005432613139361 -0.000000000000368 0.015959514444312 0.005412050327424 -0.000000000000100 -0.000000000000044 -0.014842199115480 0.000000000000190 0.007516524200193
2360
18 19 20 21 22 23 24 25 26
2361
( 18) ( 19) ( 20) ( 21) ( 22) ( 23) ( 24) ( 25) ( 26)
2363
0 ( 0) 0.000000000000007 0.000000000000004 0.000047010316882 0.000210756011640 -0.000036469915213 -0.000000000000003 -0.000641477314978 -0.000000000000005 -0.000000000000000
2364
1 ( 1) -0.000910702309075 0.000444645346143 0.000000000000001 -0.000000000000001 -0.000000000000000 0.000014292137391 0.000000000000003 -0.000060724363151 0.000154984070790
2365
2 ( 2) -0.000000000000017 0.000000000000009 0.000140887037535 0.000742173045390 0.001363774171388 0.000000000000039 -0.000530157811788 0.000000000000001 0.000000000000003
2366
3 ( 3) -0.001382446725528 0.000803044128871 -0.000000000000012 -0.000000000000017 0.000000000000042 -0.001287233354878 0.000000000000010 -0.000088599323687 -0.001435844887507
2367
4 ( 4) -0.000000000000001 0.000000000000003 -0.000863059835482 0.000617519460928 -0.000737762894307 -0.000000000000025 -0.001804842236108 -0.000000000000000 -0.000000000000021
2368
5 ( 5) 0.000643044088691 0.000309703132659 0.000000000000014 0.000000000000023 0.000000000000024 -0.001269654024512 -0.000000000000013 -0.000460203301978 0.001590438599618
2369
6 ( 6) -0.000000000000264 -0.000000000000021 0.003129174566278 0.002250449668726 -0.000815669958776 -0.000000000000011 -0.000238670676687 0.000000000000002 -0.000000000000022
2374
0 ( 0) -0.000054363985828 0.000000000000000
2375
1 ( 1) -0.000000000000002 -0.000070217194585
2376
2 ( 2) 0.000508105644591 -0.000000000000001
2377
3 ( 3) 0.000000000000007 0.000257322877653
2378
4 ( 4) -0.000374275017663 0.000000000000003
2379
5 ( 5) -0.000000000000011 -0.000150077997024
2380
6 ( 6) 0.001927787433196 -0.000000000000006
2381
EOM CC2 R0 for root 1 = 0.00000000000
2382
Norm with produced ROHF-like quantities = 1.0000000000
2387
pnum = 0 qnum = 1 irrep = 0
2390
Row and column dimensions for DPD Block:
2391
----------------------------------------
2392
Irrep: 0 row = 7 col = 29
2394
File 122 DPD File2: RIA 0 1
2396
----------------------------------------
2399
( 0) ( 1) ( 2) ( 3) ( 4) ( 5) ( 6) ( 7) ( 8)
2401
0 ( 0) -0.000000000000045 0.006492579520933 0.002674579126749 -0.000000000000058 0.002294512402686 0.000000000000006 -0.001407236815665 -0.001414570718328 -0.000000000000048
2402
1 ( 1) -0.001237376927134 -0.000000000000017 -0.000000000000000 -0.001815299334729 -0.000000000000051 0.001507082240974 -0.000000000000008 0.000000000000002 0.000737283597457
2403
2 ( 2) 0.000000000000078 -0.007654530658859 -0.003384911995182 0.000000000000019 -0.000148809808919 0.000000000000065 -0.000080523179144 -0.003758710641230 -0.000000000000137
2404
3 ( 3) -0.015434981521835 0.000000000003006 0.000000000002101 0.004714365521329 0.000000000000393 -0.003027982293078 -0.000000000000127 0.000000000000079 0.000549092173729
2405
4 ( 4) -0.000000000000471 0.042925453168192 0.038457980017402 -0.000000000000102 0.005960329327714 -0.000000000000200 -0.007615832810606 0.002626019020439 0.000000000000050
2406
5 ( 5) 0.020530100116820 -0.000000000004116 -0.000000000002912 -0.002822319044052 -0.000000000000448 0.007301352921530 0.000000000000116 -0.000000000000084 0.000638657732781
2407
6 ( 6) 0.000000000003677 -0.555955455895650 -0.396077979525973 0.000000000001315 -0.049944221758157 0.000000000000556 0.032409213039979 -0.022493001504017 -0.000000000000601
2409
9 10 11 12 13 14 15 16 17
2410
( 9) ( 10) ( 11) ( 12) ( 13) ( 14) ( 15) ( 16) ( 17)
2412
0 ( 0) 0.000000000000011 -0.000134219053654 0.000000000000005 -0.000000000000001 -0.000409448015583 -0.001597951806550 -0.000000000000006 -0.000529552347449 0.000000000000003
2413
1 ( 1) 0.000686369479512 -0.000000000000010 0.000735023774618 0.001665295528057 -0.000000000000026 0.000000000000008 -0.000574334141412 0.000000000000007 0.000448080698180
2414
2 ( 2) -0.000000000000062 -0.002909971767143 0.000000000000022 -0.000000000000135 -0.005031281339619 -0.000504148938619 -0.000000000000001 0.001705683697012 -0.000000000000003
2415
3 ( 3) -0.001806808471357 -0.000000000000115 0.002111208860696 -0.004468022274667 0.000000000000136 0.000000000000039 -0.008702972600137 -0.000000000000050 -0.004034710433226
2416
4 ( 4) -0.000000000000065 -0.004581837933416 0.000000000000008 0.000000000000001 -0.000305132296118 -0.002236363029249 -0.000000000000079 -0.001508830232944 -0.000000000000066
2417
5 ( 5) 0.001360996310659 0.000000000000202 0.001418221372535 -0.001826394197951 0.000000000000021 -0.000000000000054 0.005548732381941 0.000000000000101 0.003102138714429
2418
6 ( 6) 0.000000000000328 0.031082241254615 -0.000000000000070 -0.000000000000112 -0.002765735011014 -0.004962016831502 -0.000000000000112 0.018056016430292 -0.000000000000168
2420
18 19 20 21 22 23 24 25 26
2421
( 18) ( 19) ( 20) ( 21) ( 22) ( 23) ( 24) ( 25) ( 26)
2423
0 ( 0) -0.000067158828921 0.003647315521676 0.000000000000002 0.000000000000006 0.000000000000005 -0.000141298018489 -0.000000000000008 -0.000215074356949 -0.000092774147663
2424
1 ( 1) -0.000000000000005 -0.000000000000026 -0.000014943780484 0.000424126014798 0.000581292524232 0.000000000000018 -0.001137590561616 -0.000000000000003 0.000000000000003
2425
2 ( 2) 0.000239164982251 0.003366710048881 -0.000000000000014 0.000000000000006 -0.000000000000169 0.004116458064213 -0.000000000000006 0.000294888184030 -0.001615120762984
2426
3 ( 3) 0.000000000000099 -0.000000000000039 -0.003385832300469 0.000218894429365 -0.004118081011373 -0.000000000000134 0.000256550129243 -0.000000000000015 0.000000000000052
2427
4 ( 4) -0.001823879059314 0.007812741606767 0.000000000000002 0.000000000000004 0.000000000000055 -0.001416766354523 -0.000000000000002 0.000197551853238 0.001132946179451
2428
5 ( 5) -0.000000000000098 0.000000000000036 0.000189350926615 0.000762245513662 -0.002543018134732 -0.000000000000123 -0.000377709468921 0.000000000000021 -0.000000000000052
2429
6 ( 6) -0.003735141710216 -0.001984665764055 -0.000000000000220 -0.000000000000050 0.000000000000070 -0.002253175398617 0.000000000000000 0.002277547335087 -0.004146471505716
2434
0 ( 0) 0.000000000000002 -0.000073874794143
2435
1 ( 1) 0.000244348517313 0.000000000000001
2436
2 ( 2) 0.000000000000013 -0.000207602360798
2437
3 ( 3) 0.001847695502033 -0.000000000000019
2438
4 ( 4) 0.000000000000022 -0.000014458776773
2439
5 ( 5) -0.003082455916618 0.000000000000023
2440
6 ( 6) 0.000000000000091 0.001750262140696
676
2442
Final Energetic Summary for Converged Roots of Irrep A
677
2443
Excitation Energy Total Energy
678
2444
(eV) (cm^-1) (au) (au)
679
EOM State 1 6.783 54711.7 0.2492849530 -150.9131887418
2445
EOM State 1 6.783 54711.7 0.2492849526 -150.9131887422
681
2447
Largest components of excited wave function #1:
2453
3 4 0 2 -0.0443371863
2454
4 3 2 0 -0.0443371863
2455
2 6 0 0 0.0340052838
2456
6 2 0 0 0.0340052838
2457
2 3 2 0 -0.0280576124
693
EOM State 2 6.897 55628.0 0.2534596909 -150.9090140039
2459
EOM State 2 6.897 55628.0 0.2534596915 -150.9090140033
695
2461
Largest components of excited wave function #2:
703
3 4 2 2 -0.0245536407
704
4 3 2 2 -0.0245536407
708
******************************************************************************
709
tstop called on chofreephra.local
710
Sun Feb 25 14:08:26 2007
712
user time = 32.08 seconds = 0.53 minutes
713
system time = 75.37 seconds = 1.26 minutes
714
total time = 83 seconds = 1.38 minutes
715
******************************************************************************
716
tstart called on chofreephra.local
717
Sun Feb 25 14:08:26 2007
2467
3 4 1 2 -0.0371377857
2468
4 3 2 1 -0.0371377857
2469
3 4 2 2 -0.0245536368
2470
4 3 2 2 -0.0245536368
2471
2 3 2 1 -0.0232126364
2474
Total # of sigma evaluations: 34
2475
******************************************************************************
2476
tstop called on augustus.chemistry.gatech.edu
2477
Wed Mar 12 18:36:29 2008
2479
user time = 2.42 seconds = 0.04 minutes
2480
system time = 1.20 seconds = 0.02 minutes
2481
total time = 4 seconds = 0.07 minutes
2482
******************************************************************************
2483
tstart called on augustus.chemistry.gatech.edu
2484
Wed Mar 12 18:36:29 2008
720
2487
**************************