Guess energy: -116.837914524518 ==> Begin SCF Iterations <== Iter energy dE RMS |[F,P]| ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 0.00105887856719 0.00011552531918 0.00000000000000 0.00000000000001 2 -0.00105887856719 0.00000000000000 0.00211383656401 0.00000000000000 0.00000000000000 3 -0.00011552531918 -0.00211383656401 0.00000000000000 -0.00000000000000 0.00000000000000 4 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 5 -0.00000000000001 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 6 0.02948833491091 -0.06868398438885 -0.06636101810202 -0.00000000000000 0.08614494112552 7 0.02948833491091 -0.06868398438886 -0.06636101810202 0.00000000000000 -0.08614494112556 6 7 1 -0.02948833491091 -0.02948833491091 2 0.06868398438885 0.06868398438886 3 0.06636101810202 0.06636101810202 4 0.00000000000000 -0.00000000000000 5 -0.08614494112552 0.08614494112556 6 -0.00000000000000 -0.00000000000000 7 0.00000000000000 0.00000000000000 0 -73.226880190015 43.611034334503 0.037704098895 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 0.00062223237466 0.00536058104287 0.00000000000000 0.00000000000001 2 -0.00062223237466 0.00000000000000 -0.13214437753381 -0.00000000000001 0.00000000000001 3 -0.00536058104287 0.13214437753381 0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 0.00000000000001 0.00000000000000 -0.00000000000000 0.00000000000000 5 -0.00000000000001 -0.00000000000001 0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.00136144815390 -0.01880595139142 0.12711793140567 -0.00000000000001 -0.18097860119468 7 0.00136144815390 -0.01880595139142 0.12711793140569 0.00000000000003 0.18097860119478 6 7 1 -0.00136144815390 -0.00136144815390 2 0.01880595139142 0.01880595139142 3 -0.12711793140567 -0.12711793140569 4 0.00000000000001 -0.00000000000003 5 0.18097860119468 -0.18097860119478 6 -0.00000000000000 0.00000000000000 7 -0.00000000000000 -0.00000000000000 1 -73.362990265269 -0.136110075254 0.068817042077 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 0.00124567597894 0.00294132750198 -0.00000000000000 0.00000000000000 2 -0.00124567597894 -0.00000000000000 -0.00017215329128 -0.00000000000000 0.00000000000000 3 -0.00294132750198 0.00017215329128 -0.00000000000000 -0.00000000000000 0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 5 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 6 0.01979460720212 -0.06919027391049 -0.16063852247803 0.00000000000000 0.20136536273629 7 0.01979460720212 -0.06919027391050 -0.16063852247801 -0.00000000000001 -0.20136536273636 6 7 1 -0.01979460720212 -0.01979460720212 2 0.06919027391049 0.06919027391050 3 0.16063852247803 0.16063852247801 4 -0.00000000000000 0.00000000000001 5 -0.20136536273629 0.20136536273636 6 -0.00000000000000 0.00000000000000 7 -0.00000000000000 0.00000000000000 2 -73.553585133343 -0.190594868074 0.076418280252 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 0.00069221202714 0.00623530169110 0.00000000000001 0.00000000000001 2 -0.00069221202714 -0.00000000000000 -0.01279398415567 -0.00000000000000 0.00000000000000 3 -0.00623530169110 0.01279398415567 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000001 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 5 -0.00000000000001 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.00723132303171 -0.02317685783105 -0.07511754563167 -0.00000000000000 0.07920782713243 7 0.00723132303170 -0.02317685783105 -0.07511754563165 -0.00000000000000 -0.07920782713244 6 7 1 -0.00723132303171 -0.00723132303170 2 0.02317685783105 0.02317685783105 3 0.07511754563167 0.07511754563165 4 0.00000000000000 0.00000000000000 5 -0.07920782713243 0.07920782713244 6 0.00000000000000 0.00000000000000 7 -0.00000000000000 0.00000000000000 3 -74.464883669436 -0.911298536093 0.032080900797 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 0.00094784227137 0.00377880028191 0.00000000000000 0.00000000000000 2 -0.00094784227137 -0.00000000000000 0.00488042350146 0.00000000000000 -0.00000000000000 3 -0.00377880028191 -0.00488042350146 0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 5 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 6 0.00658786989700 -0.01595905358493 -0.09754541873479 -0.00000000000000 0.10664551903376 7 0.00658786989700 -0.01595905358494 -0.09754541873476 -0.00000000000001 -0.10664551903377 6 7 1 -0.00658786989700 -0.00658786989700 2 0.01595905358493 0.01595905358494 3 0.09754541873479 0.09754541873476 4 0.00000000000000 0.00000000000001 5 -0.10664551903376 0.10664551903377 6 0.00000000000000 0.00000000000000 7 -0.00000000000000 0.00000000000000 4 -74.429023374665 0.035860294771 0.041606480071 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 0.00085293534563 0.00350425370357 -0.00000000000000 0.00000000000000 2 -0.00085293534563 -0.00000000000000 0.00469458604071 -0.00000000000000 -0.00000000000000 3 -0.00350425370357 -0.00469458604071 0.00000000000000 -0.00000000000000 -0.00000000000000 4 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 5 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 6 0.00554474357148 -0.01216453441054 -0.08049600814685 -0.00000000000000 0.08800635827175 7 0.00554474357148 -0.01216453441055 -0.08049600814682 -0.00000000000000 -0.08800635827176 6 7 1 -0.00554474357148 -0.00554474357148 2 0.01216453441054 0.01216453441055 3 0.08049600814685 0.08049600814682 4 0.00000000000000 0.00000000000000 5 -0.08800635827175 0.08800635827176 6 0.00000000000000 0.00000000000000 7 -0.00000000000000 -0.00000000000000 5 -74.456614357821 -0.027590983157 0.034310669154 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 0.00001734231438 0.00022542782844 0.00000000000000 0.00000000000001 2 -0.00001734231438 0.00000000000000 -0.00088137460889 -0.00000000000000 0.00000000000000 3 -0.00022542782844 0.00088137460889 0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 5 -0.00000000000001 -0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 6 0.00013987485284 -0.00046366963789 0.00108163787825 -0.00000000000000 0.00030560805752 7 0.00013987485284 -0.00046366963789 0.00108163787825 0.00000000000000 -0.00030560805753 6 7 1 -0.00013987485284 -0.00013987485284 2 0.00046366963789 0.00046366963789 3 -0.00108163787825 -0.00108163787825 4 0.00000000000000 -0.00000000000000 5 -0.00030560805752 0.00030560805753 6 -0.00000000000000 0.00000000000000 7 -0.00000000000000 -0.00000000000000 6 -74.511256860259 -0.054642502438 0.000395057332 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 0.00002367578487 0.00008791201234 0.00000000000000 0.00000000000001 2 -0.00002367578487 0.00000000000000 0.00034437725273 -0.00000000000000 0.00000000000000 3 -0.00008791201234 -0.00034437725273 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 0.00000000000000 5 -0.00000000000001 -0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000000 6 0.00013122136556 -0.00021288992121 -0.00269918125519 -0.00000000000000 0.00416895318397 7 0.00013122136556 -0.00021288992121 -0.00269918125519 0.00000000000000 -0.00416895318397 6 7 1 -0.00013122136556 -0.00013122136556 2 0.00021288992121 0.00021288992121 3 0.00269918125519 0.00269918125519 4 0.00000000000000 -0.00000000000000 5 -0.00416895318397 0.00416895318397 6 0.00000000000000 0.00000000000000 7 -0.00000000000000 -0.00000000000000 7 -74.511195829728 0.000061030531 0.001422608516 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 -0.00004062422003 -0.00011765214861 0.00000000000000 0.00000000000000 2 0.00004062422003 0.00000000000000 -0.00083156771876 0.00000000000000 0.00000000000000 3 0.00011765214861 0.00083156771876 -0.00000000000000 0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 -0.00023470449761 0.00043181993807 0.00605494030428 0.00000000000000 -0.00653085441517 7 -0.00023470449762 0.00043181993807 0.00605494030428 -0.00000000000000 0.00653085441518 6 7 1 0.00023470449761 0.00023470449762 2 -0.00043181993807 -0.00043181993807 3 -0.00605494030428 -0.00605494030428 4 -0.00000000000000 0.00000000000000 5 0.00653085441517 -0.00653085441518 6 -0.00000000000000 0.00000000000000 7 -0.00000000000000 0.00000000000000 8 -74.511030534112 0.000165295616 0.002554059030 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 -0.00003954833316 -0.00012224762122 0.00000000000000 0.00000000000000 2 0.00003954833316 0.00000000000000 -0.00075419547755 0.00000000000000 0.00000000000000 3 0.00012224762122 0.00075419547755 0.00000000000000 0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 -0.00000000000000 5 -0.00000000000000 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 -0.00023331043509 0.00045567556289 0.00585781776703 0.00000000000000 -0.00624930062782 7 -0.00023331043510 0.00045567556289 0.00585781776703 -0.00000000000000 0.00624930062783 6 7 1 0.00023331043509 0.00023331043510 2 -0.00045567556289 -0.00045567556289 3 -0.00585781776703 -0.00585781776703 4 -0.00000000000000 0.00000000000000 5 0.00624930062782 -0.00624930062783 6 0.00000000000000 0.00000000000000 7 -0.00000000000000 0.00000000000000 9 -74.511052613564 -0.000022079452 0.002456520203 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 -0.00003956955183 -0.00012234519025 0.00000000000000 0.00000000000001 2 0.00003956955183 -0.00000000000000 -0.00075438282826 0.00000000000000 0.00000000000000 3 0.00012234519025 0.00075438282826 -0.00000000000000 0.00000000000000 -0.00000000000000 4 -0.00000000000000 -0.00000000000000 -0.00000000000000 0.00000000000000 -0.00000000000000 5 -0.00000000000001 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 6 -0.00023345730551 0.00045607779731 0.00586094854717 0.00000000000000 -0.00625256689936 7 -0.00023345730552 0.00045607779731 0.00586094854718 -0.00000000000000 0.00625256689937 6 7 1 0.00023345730551 0.00023345730552 2 -0.00045607779731 -0.00045607779731 3 -0.00586094854717 -0.00586094854718 4 -0.00000000000000 0.00000000000000 5 0.00625256689936 -0.00625256689937 6 -0.00000000000000 0.00000000000000 7 -0.00000000000000 -0.00000000000000 10 -74.511052329069 0.000000284495 0.002457817744 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 0.00000020492808 -0.00000051816837 -0.00000000000000 -0.00000000000014 2 -0.00000020492808 0.00000000000000 0.00001200605996 -0.00000000000000 -0.00000000000031 3 0.00000051816837 -0.00001200605996 0.00000000000000 -0.00000000000000 0.00000000000015 4 0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000008 5 0.00000000000014 0.00000000000031 -0.00000000000015 0.00000000000008 0.00000000000000 6 0.00000004763670 0.00000594351669 -0.00001781927726 0.00000000000006 0.00002256109607 7 0.00000004763653 0.00000594351611 -0.00001781927790 -0.00000000000005 -0.00002256109680 6 7 1 -0.00000004763670 -0.00000004763653 2 -0.00000594351669 -0.00000594351611 3 0.00001781927726 0.00001781927790 4 -0.00000000000006 0.00000000000005 5 -0.00002256109607 0.00002256109680 6 -0.00000000000000 -0.00000000000013 7 0.00000000000013 0.00000000000000 11 -74.511322873032 -0.000270543963 0.000008732231 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 0.00000000000000 0.00000000169324 -0.00000002174265 0.00000000000000 0.00000000000002 2 -0.00000000169324 -0.00000000000000 0.00000022419500 -0.00000000000000 -0.00000000000011 3 0.00000002174265 -0.00000022419500 -0.00000000000000 -0.00000000000000 0.00000000000009 4 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000007 5 -0.00000000000002 0.00000000000011 -0.00000000000009 0.00000000000007 -0.00000000000000 6 -0.00000001844335 0.00000018394644 0.00000007997673 0.00000000000005 0.00000003350722 7 -0.00000001844332 0.00000018394623 0.00000007997650 -0.00000000000004 -0.00000003350748 6 7 1 0.00000001844335 0.00000001844332 2 -0.00000018394644 -0.00000018394623 3 -0.00000007997673 -0.00000007997650 4 -0.00000000000005 0.00000000000004 5 -0.00000003350722 0.00000003350748 6 -0.00000000000000 -0.00000000000008 7 0.00000000000008 -0.00000000000000 12 -74.511322876759 -0.000000003727 0.000000073991 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 -0.00000000001353 -0.00000000003014 0.00000000000000 0.00000000000001 2 0.00000000001353 0.00000000000000 -0.00000000033180 -0.00000000000000 -0.00000000000003 3 0.00000000003014 0.00000000033180 0.00000000000000 -0.00000000000000 0.00000000000005 4 -0.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000005 5 -0.00000000000001 0.00000000000003 -0.00000000000005 0.00000000000005 0.00000000000000 6 -0.00000000004962 -0.00000000005965 0.00000000108414 0.00000000000004 -0.00000000095700 7 -0.00000000004960 -0.00000000005972 0.00000000108407 -0.00000000000003 0.00000000095692 6 7 1 0.00000000004962 0.00000000004960 2 0.00000000005965 0.00000000005972 3 -0.00000000108414 -0.00000000108407 4 -0.00000000000004 0.00000000000003 5 0.00000000095700 -0.00000000095692 6 0.00000000000000 -0.00000000000005 7 0.00000000000005 0.00000000000000 13 -74.511322876760 -0.000000000000 0.000000000419 ## ST^{-1/2}(FDS - SDF)S^{-1/2} (Symmetry 0) ## Irrep: 1 Size: 7 x 7 1 2 3 4 5 1 -0.00000000000000 0.00000000000001 0.00000000000006 0.00000000000000 0.00000000000001 2 -0.00000000000001 0.00000000000000 0.00000000000038 -0.00000000000000 -0.00000000000001 3 -0.00000000000006 -0.00000000000038 0.00000000000000 -0.00000000000000 0.00000000000003 4 -0.00000000000000 0.00000000000000 0.00000000000000 -0.00000000000000 -0.00000000000004 5 -0.00000000000001 0.00000000000001 -0.00000000000003 0.00000000000004 0.00000000000000 6 0.00000000000007 0.00000000000011 -0.00000000000104 0.00000000000003 -0.00000000000086 7 0.00000000000006 0.00000000000008 -0.00000000000106 -0.00000000000003 0.00000000000084 6 7 1 -0.00000000000007 -0.00000000000006 2 -0.00000000000011 -0.00000000000008 3 0.00000000000104 0.00000000000106 4 -0.00000000000003 0.00000000000003 5 0.00000000000086 -0.00000000000084 6 0.00000000000000 -0.00000000000003 7 0.00000000000003 0.00000000000000 14 -74.511322876760 -0.000000000000 0.000000000000 SCF iterations converged! * SCF total energy: -74.511322876760