diff --git a/output/H2/TDDFT/h2_scan_uhf.com b/output/H2/TDDFT/h2_scan_uhf.com deleted file mode 100644 index 728a551..0000000 --- a/output/H2/TDDFT/h2_scan_uhf.com +++ /dev/null @@ -1,10 +0,0 @@ -#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym scan - -h2 molecule - -0 1 -h -h 1 R - -R 0.5 70 0.05 - diff --git a/output/H2/TDDFT/h2_scan_uhf_bhhlyp.com b/output/H2/TDDFT/h2_scan_uhf_bhhlyp.com new file mode 100644 index 0000000..f41a141 --- /dev/null +++ b/output/H2/TDDFT/h2_scan_uhf_bhhlyp.com @@ -0,0 +1,10 @@ +#P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=full nosym scan + +h2 molecule + +0 1 +h +h 1 R + +R 0.5 70 0.05 + diff --git a/output/H2/TDDFT/h2_scan_uhf.log b/output/H2/TDDFT/h2_scan_uhf_bhhlyp.log similarity index 74% rename from output/H2/TDDFT/h2_scan_uhf.log rename to output/H2/TDDFT/h2_scan_uhf_bhhlyp.log index 3e464af..c078906 100644 --- a/output/H2/TDDFT/h2_scan_uhf.log +++ b/output/H2/TDDFT/h2_scan_uhf_bhhlyp.log @@ -2,8 +2,8 @@ Input=h2_scan_uhf.com Output=h2_scan_uhf.log Initial command: - /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-21052.inp" -scrdir="./" - Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 21053. + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-44185.inp" -scrdir="./" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44186. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. @@ -76,11 +76,11 @@ ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 - 11-Jan-2021 + 20-Jan-2021 ****************************************** ---------------------------------------------------------------------- - #P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nos - ym scan + #P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=full no + sym scan ---------------------------------------------------------------------- 1/38=1,60=1/1,8; 2/12=2,15=1,17=6,18=5,29=3,40=1/2; @@ -88,7 +88,7 @@ 4/13=-1/1; 5/5=2,38=5/2; 8/6=1,10=1,108=10/1; - 9/41=10,42=1,70=2/14; + 9/41=10,42=1/14; 6/7=3,18=1/1; 1/60=1/8(1); 99/9=1/99; @@ -97,10 +97,10 @@ 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=1,10=1,108=10/1; - 9/41=10,42=1,49=4,70=2/14; + 9/41=10,42=1,49=4/14; 1/60=1/8(-6); 99/9=1/99; - Leave Link 1 at Mon Jan 11 09:36:10 2021, MaxMem= 0 cpu: 0.0 + Leave Link 1 at Wed Jan 20 16:58:13 2021, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ----------- h2 molecule @@ -126,14 +126,14 @@ NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 - Leave Link 101 at Mon Jan 11 09:36:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 101 at Wed Jan 20 16:58:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 1 0.500000 70 0.0500 A total of 71 points will be computed. - Leave Link 108 at Mon Jan 11 09:36:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -156,7 +156,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 4011.6408023 4011.6408023 - Leave Link 202 at Mon Jan 11 09:36:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -170,7 +170,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:36:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -181,12 +181,12 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:36:11 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:36:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:36:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:58:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. @@ -202,7 +202,7 @@ Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01 Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= -7.07106781D-01 7.07106781D-01 Initial guess = 0.0000 = 0.0000 = 0.0000 = 1.0000 S= 0.6180 - Leave Link 401 at Mon Jan 11 09:36:12 2021, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Wed Jan 20 16:58:15 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -359,7 +359,7 @@ KE= 1.462387282779D+00 PE=-4.342505188712D+00 EE= 7.200701526921D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:36:14 2021, MaxMem= 33554432 cpu: 1.1 + Leave Link 502 at Wed Jan 20 16:58:17 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -371,10 +371,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12753973D+03 - Leave Link 801 at Mon Jan 11 09:36:15 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:58:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11900712. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -394,145 +394,148 @@ New state 5 was old state 8 New state 8 was old state 5 Excitation Energies [eV] at current iteration: - Root 1 : 13.714348032202330 - Root 2 : 14.853091418196220 - Root 3 : 15.207725221979460 - Root 4 : 16.818203066779360 - Root 5 : 19.069162175059010 - Root 6 : 19.069162175060700 - Root 7 : 21.857133386919110 - Root 8 : 21.857133386921840 - Root 9 : 22.181548878488570 - Root 10 : 25.134853086163940 - Root 11 : 28.870423162150320 - Root 12 : 29.223467569157700 - Root 13 : 29.223467569160470 - Root 14 : 29.827756077571230 - Root 15 : 29.827756077572620 - Root 16 : 30.014951204240620 - Root 17 : 33.339221051301710 - Root 18 : 36.311995323767140 - Root 19 : 37.605098887278920 - Root 20 : 38.281546200791980 - Root 21 : 46.097038443216650 - Root 22 : 49.303103262010170 - Root 23 : 49.885133915115080 - Root 24 : 49.885133915127770 - Root 25 : 53.480766223411510 - Root 26 : 53.480766223420230 - Root 27 : 56.866488795759640 - Root 28 : 56.866489219667440 - Root 29 : 58.744232861019190 - Root 30 : 58.744233142881480 - Root 31 : 62.966581190495130 - Root 32 : 64.964083533349130 - Root 33 : 64.964083533356930 - Root 34 : 65.252540045006160 - Root 35 : 66.486193132167320 - Root 36 : 66.486193132172270 - Root 37 : 73.487244838608550 - Root 38 : 73.487245725744200 - Root 39 : 74.550573212399510 - Root 40 : 74.550574925257140 - Iteration 2 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.012999672815301 - Root 2 not converged, maximum delta is 0.019100365583758 - Root 3 not converged, maximum delta is 0.007533565158528 - Root 4 not converged, maximum delta is 0.013067007833098 - Root 5 not converged, maximum delta is 0.013485340520215 - Root 6 not converged, maximum delta is 0.013485340520236 - Root 7 not converged, maximum delta is 0.456656548443185 - Root 8 not converged, maximum delta is 0.456656548443151 - Root 9 not converged, maximum delta is 0.020768253701507 - Root 10 not converged, maximum delta is 0.014386634852251 + Root 1 : 13.799078583165220 + Root 2 : 14.903875127090720 + Root 3 : 15.256280104554720 + Root 4 : 16.907528101945680 + Root 5 : 19.140319961841410 + Root 6 : 19.140319961843030 + Root 7 : 21.928381441167310 + Root 8 : 21.928381441170050 + Root 9 : 22.276882773142060 + Root 10 : 25.256528148198810 + Root 11 : 28.893894003389090 + Root 12 : 29.230742898594830 + Root 13 : 29.230742898597620 + Root 14 : 29.828321540214770 + Root 15 : 29.828321540216150 + Root 16 : 30.034322667702030 + Root 17 : 33.376516548403400 + Root 18 : 36.428531350709920 + Root 19 : 37.618593307161820 + Root 20 : 38.296762653077030 + Root 21 : 46.150934558799340 + Root 22 : 49.390550814883570 + Root 23 : 49.938030708086070 + Root 24 : 49.938030708098370 + Root 25 : 53.537324546341150 + Root 26 : 53.537324546350030 + Root 27 : 56.890711370044950 + Root 28 : 56.890711786020950 + Root 29 : 58.744552781581150 + Root 30 : 58.744553063877570 + Root 31 : 62.991338419611140 + Root 32 : 64.977506096746070 + Root 33 : 64.977506096753730 + Root 34 : 65.278280880439870 + Root 35 : 66.487421197853980 + Root 36 : 66.487421197858910 + Root 37 : 73.498793669909940 + Root 38 : 73.498794572374090 + Root 39 : 74.550994696393930 + Root 40 : 74.550996409450280 + Iteration 2 Dimension 80 NMult 40 NNew 40 + CISAX will form 40 AO SS matrices at one time. + NMat= 40 NSing= 40 JSym2X= 0. + Root 1 not converged, maximum delta is 0.006864696208016 + Root 2 not converged, maximum delta is 0.011141594290318 + Root 3 not converged, maximum delta is 0.004606077254310 + Root 4 not converged, maximum delta is 0.008309790498454 + Root 5 not converged, maximum delta is 0.004860901115806 + Root 6 not converged, maximum delta is 0.004860901115807 + Root 7 not converged, maximum delta is 0.005248665480318 + Root 8 not converged, maximum delta is 0.005248665480314 + Root 9 not converged, maximum delta is 0.012662308368363 + Root 10 not converged, maximum delta is 0.009558721706700 Excitation Energies [eV] at current iteration: - Root 1 : 13.698659405347710 Change is -0.015688626854621 - Root 2 : 14.821423905689600 Change is -0.031667512506623 - Root 3 : 15.201951956495480 Change is -0.005773265483983 - Root 4 : 16.800149657888240 Change is -0.018053408891120 - Root 5 : 19.057096058654770 Change is -0.012066116404241 - Root 6 : 19.057096058656610 Change is -0.012066116404084 - Root 7 : 21.844807691418090 Change is -0.012325695501021 - Root 8 : 21.844807691418430 Change is -0.012325695503408 - Root 9 : 22.143235431905120 Change is -0.038313446583454 - Root 10 : 25.113126145118700 Change is -0.021726941045245 - Iteration 3 Dimension 80 NMult 60 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 80 NE2= 303584 trying DSYEV. + Root 1 : 13.791355516163590 Change is -0.007723067001630 + Root 2 : 14.885274597549370 Change is -0.018600529541353 + Root 3 : 15.252586960043520 Change is -0.003693144511209 + Root 4 : 16.895848353165250 Change is -0.011679748780438 + Root 5 : 19.133632785658900 Change is -0.006687176182512 + Root 6 : 19.133632785660510 Change is -0.006687176182521 + Root 7 : 21.920343481339210 Change is -0.008037959828096 + Root 8 : 21.920343481341980 Change is -0.008037959828075 + Root 9 : 22.253533833119410 Change is -0.023348940022656 + Root 10 : 25.241907561032440 Change is -0.014620587166372 + Root 11 : 28.881850101224670 Change is -0.012043902164412 + Root 12 : 29.224920502193160 Change is -0.005822396401667 + Root 13 : 29.224920502195920 Change is -0.005822396401697 + Root 14 : 29.826636533237280 Change is -0.001685006977490 + Root 15 : 29.826636533238650 Change is -0.001685006977502 + Root 16 : 30.026615363732460 Change is -0.007707303969575 + Root 17 : 33.235762406844980 Change is -0.140754141558420 + Root 18 : 36.421608215770470 Change is -0.006923134939453 + Root 19 : 37.560154997611470 Change is -0.058438309550353 + Root 20 : 38.276277706173860 Change is -0.020484946903176 + Root 21 : 45.942530673177030 Change is -0.208403885622304 + Root 22 : 49.377092568260790 Change is -0.013458246622773 + Root 23 : 49.792857825455690 Change is -0.145172882630371 + Root 24 : 49.792857825467750 Change is -0.145172882630625 + Root 25 : 53.528551638057690 Change is -0.008772908283458 + Root 26 : 53.528551638066700 Change is -0.008772908283325 + Root 27 : 56.867788545944130 Change is -0.022922824100816 + Root 28 : 56.867789128821860 Change is -0.022922657199094 + Root 29 : 58.739267711732100 Change is -0.005285069849045 + Root 30 : 58.739268004298000 Change is -0.005285059579569 + Root 31 : 62.855046479376670 Change is -0.136291940234459 + Root 32 : 64.875521097730240 Change is -0.101984999015823 + Root 33 : 64.875521097737850 Change is -0.101984999015883 + Root 34 : 65.211006994222500 Change is -0.067273886217354 + Root 35 : 66.448176772452110 Change is -0.039244425401853 + Root 36 : 66.448176772457030 Change is -0.039244425401865 + Root 37 : 73.480897056207570 Change is -0.017896613702383 + Root 38 : 73.480897989413050 Change is -0.017896582961033 + Root 39 : 74.539691415214450 Change is -0.011303281179478 + Root 40 : 74.539693122374970 Change is -0.011303287075303 + Iteration 3 Dimension 90 NMult 80 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.134759843327846 - Root 6 not converged, maximum delta is 0.134759843327858 - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.479190248898478 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.479190248898509 + Root 5 not converged, maximum delta is 0.115024851840073 + Root 6 not converged, maximum delta is 0.115024851840076 + Root 7 not converged, maximum delta is 0.007826721158048 + Root 8 not converged, maximum delta is 0.007826721158054 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 13.698648622577580 Change is -0.000010782770130 - Root 2 : 14.821362912220020 Change is -0.000060993469575 - Root 3 : 15.201951316457730 Change is -0.000000640037749 - Root 4 : 16.800107646676530 Change is -0.000042011211719 - Root 5 : 19.057078896056440 Change is -0.000017162598335 - Root 6 : 19.057078896058060 Change is -0.000017162598553 - Root 7 : 21.844786394591220 Change is -0.000021296827209 - Root 8 : 21.844786394593910 Change is -0.000021296824179 - Root 9 : 22.143194300928640 Change is -0.000041130976482 - Root 10 : 25.113120986742100 Change is -0.000005158376594 - Iteration 4 Dimension 82 NMult 80 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 not converged, maximum delta is 0.280920058960322 - Root 6 not converged, maximum delta is 0.280920058960364 - Root 7 not converged, maximum delta is 0.046275398572970 - Root 8 not converged, maximum delta is 0.046275398572963 - Root 9 has converged. - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : 13.698648622577540 Change is -0.000000000000039 - Root 2 : 14.821362912219580 Change is -0.000000000000444 - Root 3 : 15.201951316457040 Change is -0.000000000000692 - Root 4 : 16.800107646676660 Change is 0.000000000000133 - Root 5 : 19.057078895634850 Change is -0.000000000421587 - Root 6 : 19.057078895635170 Change is -0.000000000422892 - Root 7 : 21.844786394591260 Change is 0.000000000000042 - Root 8 : 21.844786394594000 Change is 0.000000000000085 - Root 9 : 22.143194300928220 Change is -0.000000000000417 - Root 10 : 25.113120986741260 Change is -0.000000000000846 + Root 1 : 13.791354878713920 Change is -0.000000637449665 + Root 2 : 14.885273846950910 Change is -0.000000750598464 + Root 3 : 15.252586896767420 Change is -0.000000063276098 + Root 4 : 16.895848256984660 Change is -0.000000096180583 + Root 5 : 19.133631984442000 Change is -0.000000801216896 + Root 6 : 19.133631984443530 Change is -0.000000801216981 + Root 7 : 21.920343322748610 Change is -0.000000158590606 + Root 8 : 21.920343322751340 Change is -0.000000158590639 + Root 9 : 22.253531144498310 Change is -0.000002688621098 + Root 10 : 25.241907325244320 Change is -0.000000235788117 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 @@ -540,26 +543,26 @@ state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 0.8973 0.8052 0.2999 + 3 0.0000 0.0000 0.9297 0.8643 0.3230 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.7793 0.6747 0.0000 1.0625 0.5687 - 8 0.6747 -0.7793 0.0000 1.0625 0.5687 + 7 0.9348 0.5214 0.0000 1.1457 0.6153 + 8 -0.5214 0.9348 0.0000 1.1457 0.6153 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.6692 0.4478 0.2755 + 10 0.0000 0.0000 0.7281 0.5301 0.3278 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.4986 0.2486 0.2967 + 3 0.0000 0.0000 -0.4615 0.2130 0.2534 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 -0.5838 -0.5055 0.0000 0.5964 0.4953 - 8 -0.5055 0.5838 0.0000 0.5964 0.4953 + 7 -0.6405 -0.3573 0.0000 0.5379 0.4452 + 8 0.3573 -0.6405 0.0000 0.5379 0.4452 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 -0.6202 0.3847 0.2779 + 10 0.0000 0.0000 -0.5776 0.3337 0.2398 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -568,22 +571,22 @@ 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 - 7 0.2388 -0.2758 0.0000 - 8 -0.2758 -0.2388 0.0000 + 7 0.1688 -0.3026 0.0000 + 8 0.3026 0.1688 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.4711 0.0000 0.0000 0.0000 - 4 -0.6452 -0.6452 -0.5919 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4361 0.0000 0.0000 0.0000 + 4 -0.6050 -0.6050 -0.5445 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 -0.2758 -0.2388 - 8 0.0000 0.0000 0.0000 0.0000 -0.2388 0.2758 + 7 0.0000 0.0000 0.0000 0.0000 -0.3026 -0.1688 + 8 0.0000 0.0000 0.0000 0.0000 0.1688 -0.3026 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 -0.5860 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.5458 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -606,89 +609,87 @@ 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 - 7 -131.6058 131.6058 0.0000 0.0000 - 8 131.6058 -131.6058 0.0000 0.0000 + 7 -111.5823 111.5823 0.0000 0.0000 + 8 111.5823 -111.5823 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.4474 0.4474 0.2983 + 3 0.0000 0.0000 -0.4291 0.4291 0.2861 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 -0.4550 -0.3411 0.0000 0.7960 0.5307 - 8 -0.3411 -0.4550 0.0000 0.7960 0.5307 + 7 -0.5987 -0.1863 0.0000 0.7850 0.5234 + 8 -0.1863 -0.5987 0.0000 0.7850 0.5234 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 -0.4150 0.4150 0.2767 + 10 0.0000 0.0000 -0.4206 0.4206 0.2804 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 13.6986 eV 90.51 nm f=0.0000 =2.000 - 1A -> 2A -0.68194 - 1A -> 6A -0.18516 - 1B -> 2B 0.68194 - 1B -> 6B 0.18516 + Excited State 1: 3.000-?Sym 13.7914 eV 89.90 nm f=0.0000 =2.000 + 1A -> 2A -0.68354 + 1A -> 6A -0.17642 + 1B -> 2B 0.68354 + 1B -> 6B 0.17642 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.598277240327 + Total Energy, E(CIS) = -0.594870347954 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 3.000-?Sym 14.8214 eV 83.65 nm f=0.0000 =2.000 - 1A -> 3A -0.70175 - 1B -> 3B 0.70175 + Excited State 2: 3.000-?Sym 14.8853 eV 83.29 nm f=0.0000 =2.000 + 1A -> 3A -0.70166 + 1B -> 3B 0.70166 Excited state symmetry could not be determined. - Excited State 3: 1.000-?Sym 15.2020 eV 81.56 nm f=0.2999 =0.000 - 1A -> 2A 0.70719 - 1B -> 2B 0.70719 + Excited State 3: 1.000-?Sym 15.2526 eV 81.29 nm f=0.3230 =0.000 + 1A -> 2A 0.70684 + 1B -> 2B 0.70684 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 16.8001 eV 73.80 nm f=0.0000 =0.000 - 1A -> 3A 0.70756 - 1B -> 3B 0.70756 + Excited State 4: 1.000-?Sym 16.8958 eV 73.38 nm f=0.0000 =0.000 + 1A -> 3A 0.70663 + 1B -> 3B 0.70663 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 19.0571 eV 65.06 nm f=0.0000 =2.000 - 1A -> 4A 0.67046 - 1A -> 5A 0.21884 - 1B -> 4B 0.54495 - 1B -> 5B -0.44771 + Excited State 5: 3.000-?Sym 19.1336 eV 64.80 nm f=0.0000 =2.000 + 1A -> 4A -0.32576 + 1A -> 5A -0.62507 + 1B -> 5B 0.70074 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 19.0571 eV 65.06 nm f=0.0000 =2.000 - 1A -> 4A -0.21884 - 1A -> 5A 0.67046 - 1B -> 4B -0.44771 - 1B -> 5B -0.54495 + Excited State 6: 3.000-?Sym 19.1336 eV 64.80 nm f=0.0000 =2.000 + 1A -> 4A 0.62507 + 1A -> 5A -0.32576 + 1B -> 4B 0.70074 Excited state symmetry could not be determined. - Excited State 7: 1.000-?Sym 21.8448 eV 56.76 nm f=0.5687 =0.000 - 1A -> 4A 0.17769 - 1A -> 5A 0.68491 - 1B -> 5B 0.70263 + Excited State 7: 1.000-?Sym 21.9203 eV 56.56 nm f=0.6153 =0.000 + 1A -> 5A 0.70622 + 1B -> 4B 0.22457 + 1B -> 5B 0.67046 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 21.8448 eV 56.76 nm f=0.5687 =0.000 - 1A -> 4A -0.68491 - 1A -> 5A 0.17769 - 1B -> 4B 0.70263 + Excited State 8: 1.000-?Sym 21.9203 eV 56.56 nm f=0.6153 =0.000 + 1A -> 4A 0.70622 + 1B -> 4B -0.67046 + 1B -> 5B 0.22457 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 22.1432 eV 55.99 nm f=0.0000 =2.000 - 1A -> 2A -0.18797 - 1A -> 6A 0.67565 - 1B -> 2B 0.18797 - 1B -> 6B -0.67565 + Excited State 9: 3.000-?Sym 22.2535 eV 55.71 nm f=0.0000 =2.000 + 1A -> 2A -0.18035 + 1A -> 6A 0.67738 + 1B -> 2B 0.18035 + 1B -> 6B -0.67738 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 25.1131 eV 49.37 nm f=0.2755 =0.000 - 1A -> 6A 0.70768 - 1B -> 6B 0.70768 + Excited State 10: 1.000-?Sym 25.2419 eV 49.12 nm f=0.3278 =0.000 + 1A -> 6A 0.70691 + 1B -> 6B 0.70691 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 9.7 + Leave Link 914 at Wed Jan 20 16:58:27 2021, MaxMem= 33554432 cpu: 9.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. @@ -4646,12 +4647,12 @@ 69 V 27.195758 31.089449 70 V 34.032972 38.949153 Total kinetic energy from orbitals= 1.462387282779D+00 - Leave Link 601 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 601 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 1 1.039349 - Leave Link 108 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -4674,7 +4675,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 3315.4056217 3315.4056217 - Leave Link 202 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -4688,7 +4689,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:36:25 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -4699,14 +4700,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:58:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -4723,7 +4724,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16975620431149 - Leave Link 401 at Mon Jan 11 09:36:26 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:58:29 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -4835,7 +4836,7 @@ KE= 1.379080751325D+00 PE=-4.171638370660D+00 EE= 6.971131170851D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:36:27 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:58:30 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -4847,10 +4848,10 @@ **** Warning!!: The largest beta MO coefficient is 0.11483966D+03 - Leave Link 801 at Mon Jan 11 09:36:27 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:58:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -4862,121 +4863,116 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 5 was old state 6 - New state 6 was old state 5 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 12.949940559110240 - Root 2 : 14.485877754531140 - Root 3 : 14.687489313078250 - Root 4 : 16.498622382426750 - Root 5 : 18.536417258824630 - Root 6 : 18.536417258834020 - Root 7 : 21.358353857505890 - Root 8 : 21.358353857512440 - Root 9 : 21.488312915734750 - Root 10 : 24.749875854129740 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001429428938270 - Root 2 not converged, maximum delta is 0.007882625572619 - Root 3 not converged, maximum delta is 0.005771314314376 - Root 4 not converged, maximum delta is 0.012213464218385 - Root 5 not converged, maximum delta is 0.124439419684782 - Root 6 not converged, maximum delta is 0.124439419684740 - Root 7 not converged, maximum delta is 0.154530993417122 - Root 8 not converged, maximum delta is 0.154530993417061 - Root 9 not converged, maximum delta is 0.024490347110954 - Root 10 not converged, maximum delta is 0.038961931780753 + Root 1 : 13.075843057330870 + Root 2 : 14.549249154449840 + Root 3 : 14.770971360653760 + Root 4 : 16.602324230131260 + Root 5 : 18.614454714256900 + Root 6 : 18.614454714265670 + Root 7 : 21.436195797061330 + Root 8 : 21.436195797068170 + Root 9 : 21.629525755822580 + Root 10 : 25.106229875979780 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.011607554220354 + Root 2 not converged, maximum delta is 0.008027719414978 + Root 3 not converged, maximum delta is 0.019613707399301 + Root 4 not converged, maximum delta is 0.011952868498934 + Root 5 not converged, maximum delta is 0.001748717306800 + Root 6 not converged, maximum delta is 0.001748717306790 + Root 7 not converged, maximum delta is 0.001703032064774 + Root 8 not converged, maximum delta is 0.001703032064567 + Root 9 not converged, maximum delta is 0.034965083861786 + Root 10 not converged, maximum delta is 0.089934182030193 Excitation Energies [eV] at current iteration: - Root 1 : 12.948593494483210 Change is -0.001347064627028 - Root 2 : 14.454795692829790 Change is -0.031082061701353 - Root 3 : 14.680243392327950 Change is -0.007245920750299 - Root 4 : 16.437245650708170 Change is -0.061376731718577 - Root 5 : 18.535814127486590 Change is -0.000603131338044 - Root 6 : 18.535814127494920 Change is -0.000603131339104 - Root 7 : 21.357231513497440 Change is -0.001122344008456 - Root 8 : 21.357231513503350 Change is -0.001122344009084 - Root 9 : 21.373828148628780 Change is -0.114484767105966 - Root 10 : 24.508100060691060 Change is -0.241775793438683 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 13.064226750074110 Change is -0.011616307256763 + Root 2 : 14.517516114246170 Change is -0.031733040203674 + Root 3 : 14.741427037401810 Change is -0.029544323251956 + Root 4 : 16.532986999745090 Change is -0.069337230386171 + Root 5 : 18.613813546006920 Change is -0.000641168249983 + Root 6 : 18.613813546015750 Change is -0.000641168249920 + Root 7 : 21.434781550227320 Change is -0.001414246834012 + Root 8 : 21.434781550234180 Change is -0.001414246833985 + Root 9 : 21.494233671080650 Change is -0.135292084741930 + Root 10 : 24.657838037194150 Change is -0.448391838785632 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 not converged, maximum delta is 0.002231671458969 + Root 2 not converged, maximum delta is 0.002159241594596 Root 3 has converged. - Root 4 not converged, maximum delta is 0.001944434686885 - New state 5 was old state 6 - Root 5 not converged, maximum delta is 0.494180169986830 - New state 6 was old state 5 - Root 6 not converged, maximum delta is 0.494180169987066 - Root 7 not converged, maximum delta is 0.457119884121079 - Root 8 not converged, maximum delta is 0.457119884120833 - Root 9 not converged, maximum delta is 0.001214666838556 - Root 10 not converged, maximum delta is 0.003777622443982 + Root 4 not converged, maximum delta is 0.001846250882316 + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 has converged. + Root 9 not converged, maximum delta is 0.002807436897880 + Root 10 not converged, maximum delta is 0.001566303791530 Excitation Energies [eV] at current iteration: - Root 1 : 12.948592765723220 Change is -0.000000728759984 - Root 2 : 14.454574040359160 Change is -0.000221652470632 - Root 3 : 14.680238907466460 Change is -0.000004484861487 - Root 4 : 16.437038251940750 Change is -0.000207398767415 - Root 5 : 18.535813481974860 Change is -0.000000645520059 - Root 6 : 18.535813481976700 Change is -0.000000645509890 - Root 7 : 21.357230368138150 Change is -0.000001145359286 - Root 8 : 21.357230368142370 Change is -0.000001145360978 - Root 9 : 21.373520752188310 Change is -0.000307396440472 - Root 10 : 24.507480558605760 Change is -0.000619502085294 - Iteration 4 Dimension 68 NMult 60 NNew 8 - CISAX will form 8 AO SS matrices at one time. - NMat= 8 NSing= 8 JSym2X= 0. - DSYEVD-2 returned Info= 137 IAlg= 4 N= 68 NDim= 68 NE2= 357157 trying DSYEV. + Root 1 : 13.064198157490050 Change is -0.000028592584059 + Root 2 : 14.517276409379830 Change is -0.000239704866336 + Root 3 : 14.741419726788390 Change is -0.000007310613422 + Root 4 : 16.532707397831660 Change is -0.000279601913425 + Root 5 : 18.613808768531410 Change is -0.000004777475514 + Root 6 : 18.613808768540230 Change is -0.000004777475523 + Root 7 : 21.434779275813390 Change is -0.000002274413921 + Root 8 : 21.434779275820260 Change is -0.000002274413921 + Root 9 : 21.493794492592790 Change is -0.000439178487865 + Root 10 : 24.657261446944250 Change is -0.000576590249896 + Iteration 4 Dimension 34 NMult 30 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.273612531669648 - Root 6 not converged, maximum delta is 0.273612531669850 - Root 7 not converged, maximum delta is 0.108584206353012 - Root 8 not converged, maximum delta is 0.108584206352810 + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 12.948592765559270 Change is -0.000000000163960 - Root 2 : 14.454571921096170 Change is -0.000002119262985 - Root 3 : 14.680238906896800 Change is -0.000000000569662 - Root 4 : 16.437036824893400 Change is -0.000001427047354 - Root 5 : 18.535813481309330 Change is -0.000000000665530 - Root 6 : 18.535813481317870 Change is -0.000000000658823 - Root 7 : 21.357230368068840 Change is -0.000000000069309 - Root 8 : 21.357230368075030 Change is -0.000000000067349 - Root 9 : 21.373520729810390 Change is -0.000000022377921 - Root 10 : 24.507480514126660 Change is -0.000000044479100 + Root 1 : 13.064198150333250 Change is -0.000000007156801 + Root 2 : 14.517274209912400 Change is -0.000002199467428 + Root 3 : 14.741419726360910 Change is -0.000000000427475 + Root 4 : 16.532704595628630 Change is -0.000002802203032 + Root 5 : 18.613808768531400 Change is -0.000000000000006 + Root 6 : 18.613808768540240 Change is 0.000000000000015 + Root 7 : 21.434779275813400 Change is 0.000000000000006 + Root 8 : 21.434779275820270 Change is 0.000000000000009 + Root 9 : 21.493791686174020 Change is -0.000002806418764 + Root 10 : 24.657261279554570 Change is -0.000000167389682 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.004 Y2= 0.004 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 @@ -4984,26 +4980,26 @@ state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 0.9490 0.9006 0.3239 + 3 0.0000 0.0000 0.9865 0.9732 0.3515 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.7830 0.7092 0.0000 1.1160 0.5839 - 8 0.7092 -0.7830 0.0000 1.1160 0.5839 + 7 1.0201 0.4060 0.0000 1.2055 0.6331 + 8 -0.4060 1.0201 0.0000 1.2055 0.6331 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.6737 0.4539 0.2725 + 10 0.0000 0.0000 0.7417 0.5501 0.3323 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.5092 0.2592 0.3204 + 3 0.0000 0.0000 -0.4687 0.2197 0.2704 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 -0.5705 -0.5168 0.0000 0.5925 0.5033 - 8 -0.5168 0.5705 0.0000 0.5925 0.5033 + 7 -0.6790 -0.2702 0.0000 0.5341 0.4520 + 8 0.2702 -0.6790 0.0000 0.5341 0.4520 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 -0.6094 0.3714 0.2749 + 10 0.0000 0.0000 -0.5656 0.3199 0.2353 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -5012,22 +5008,22 @@ 4 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 - 7 0.2685 -0.2965 0.0000 - 8 -0.2965 -0.2685 0.0000 + 7 0.1404 -0.3529 0.0000 + 8 0.3529 0.1404 0.0000 9 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.5292 0.0000 0.0000 0.0000 - 4 -0.6617 -0.6617 -0.6048 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.4872 0.0000 0.0000 0.0000 + 4 -0.6210 -0.6210 -0.5558 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 -0.2965 -0.2685 - 8 0.0000 0.0000 0.0000 0.0000 -0.2685 0.2965 + 7 0.0000 0.0000 0.0000 0.0000 -0.3529 -0.1404 + 8 0.0000 0.0000 0.0000 0.0000 0.1404 -0.3529 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 -0.6334 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 -0.5878 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -5050,92 +5046,96 @@ 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 - 7 -148.6904 148.6904 0.0000 0.0000 - 8 148.6904 -148.6904 0.0000 0.0000 + 7 -101.3099 101.3099 0.0000 0.0000 + 8 101.3099 -101.3099 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.4832 0.4832 0.3221 + 3 0.0000 0.0000 -0.4624 0.4624 0.3083 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 - 7 -0.4467 -0.3665 0.0000 0.8132 0.5421 - 8 -0.3665 -0.4467 0.0000 0.8132 0.5421 + 7 -0.6927 -0.1097 0.0000 0.8024 0.5349 + 8 -0.1097 -0.6927 0.0000 0.8024 0.5349 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 -0.4106 0.4106 0.2737 + 10 0.0000 0.0000 -0.4195 0.4195 0.2797 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 12.9486 eV 95.75 nm f=0.0000 =2.000 - 1A -> 2A -0.67937 - 1A -> 6A -0.19550 - 1B -> 2B 0.67937 - 1B -> 6B 0.19550 + Excited State 1: 3.000-?Sym 13.0642 eV 94.90 nm f=0.0000 =2.000 + 1A -> 2A -0.68125 + 1A -> 6A -0.18515 + 1B -> 2B 0.68125 + 1B -> 6B 0.18515 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.657452074016 + Total Energy, E(CIS) = -0.653203654114 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 3.000-?Sym 14.4546 eV 85.78 nm f=0.0000 =2.000 - 1A -> 3A -0.70204 - 1B -> 3B 0.70204 + Excited State 2: 3.000-?Sym 14.5173 eV 85.40 nm f=0.0000 =2.000 + 1A -> 3A -0.70192 + 1B -> 3B 0.70192 Excited state symmetry could not be determined. - Excited State 3: 1.000-?Sym 14.6802 eV 84.46 nm f=0.3239 =0.000 - 1A -> 2A 0.70742 - 1B -> 2B 0.70742 + Excited State 3: 1.000-?Sym 14.7414 eV 84.11 nm f=0.3515 =0.000 + 1A -> 2A 0.70688 + 1B -> 2B 0.70688 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 16.4370 eV 75.43 nm f=0.0000 =0.000 - 1A -> 3A 0.70758 - 1B -> 3B 0.70758 + Excited State 4: 1.000-?Sym 16.5327 eV 74.99 nm f=0.0000 =0.000 + 1A -> 3A 0.70664 + 1B -> 3B 0.70664 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 18.5358 eV 66.89 nm f=0.0000 =2.000 - 1A -> 4A 0.54084 - 1A -> 5A 0.45288 - 1B -> 5B -0.70506 + Excited State 5: 3.000-?Sym 18.6138 eV 66.61 nm f=0.0000 =2.000 + 1A -> 4A -0.40362 + 1A -> 5A -0.57798 + 1B -> 4B 0.16233 + 1B -> 5B 0.68602 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 18.5358 eV 66.89 nm f=0.0000 =2.000 - 1A -> 4A 0.45288 - 1A -> 5A -0.54084 - 1B -> 4B 0.70506 + Excited State 6: 3.000-?Sym 18.6138 eV 66.61 nm f=0.0000 =2.000 + 1A -> 4A 0.57798 + 1A -> 5A -0.40362 + 1B -> 4B 0.68602 + 1B -> 5B -0.16233 Excited state symmetry could not be determined. - Excited State 7: 1.000-?Sym 21.3572 eV 58.05 nm f=0.5839 =0.000 - 1A -> 4A 0.48768 - 1A -> 5A 0.51273 - 1B -> 5B 0.70526 + Excited State 7: 1.000-?Sym 21.4348 eV 57.84 nm f=0.6331 =0.000 + 1A -> 4A 0.27739 + 1A -> 5A 0.65038 + 1B -> 4B 0.30041 + 1B -> 5B 0.64008 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 21.3572 eV 58.05 nm f=0.5839 =0.000 - 1A -> 4A -0.51273 - 1A -> 5A 0.48768 - 1B -> 4B 0.70526 + Excited State 8: 1.000-?Sym 21.4348 eV 57.84 nm f=0.6331 =0.000 + 1A -> 4A 0.65038 + 1A -> 5A -0.27739 + 1B -> 4B -0.64008 + 1B -> 5B 0.30041 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 21.3735 eV 58.01 nm f=0.0000 =2.000 - 1A -> 2A -0.19768 - 1A -> 6A 0.67354 - 1B -> 2B 0.19768 - 1B -> 6B -0.67354 + Excited State 9: 3.000-?Sym 21.4938 eV 57.68 nm f=0.0000 =2.000 + 1A -> 2A -0.18887 + 1A -> 6A 0.67557 + 1B -> 2B 0.18887 + 1B -> 6B -0.67557 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 24.5075 eV 50.59 nm f=0.2725 =0.000 - 1A -> 6A 0.70798 - 1B -> 6B 0.70798 + Excited State 10: 1.000-?Sym 24.6573 eV 50.28 nm f=0.3323 =0.000 + 1A -> 6A 0.70696 + 1B -> 6B 0.70696 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 8.9 + Leave Link 914 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 2 1.133836 - Leave Link 108 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -5158,7 +5158,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 - Leave Link 202 at Mon Jan 11 09:36:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -5172,7 +5172,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -5183,14 +5183,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:58:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:58:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -5207,7 +5207,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18340119273254 - Leave Link 401 at Mon Jan 11 09:36:37 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:58:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -5309,7 +5309,7 @@ KE= 1.305271482560D+00 PE=-4.015801903896D+00 EE= 6.755111548827D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:36:39 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:58:39 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -5321,10 +5321,10 @@ **** Warning!!: The largest beta MO coefficient is 0.93256562D+02 - Leave Link 801 at Mon Jan 11 09:36:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:58:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -5336,119 +5336,120 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 7 was old state 9 New state 8 was old state 7 New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : 12.198840382986740 - Root 2 : 14.137663169693170 - Root 3 : 14.182047936368730 - Root 4 : 16.140665704009360 - Root 5 : 18.054728418810170 - Root 6 : 18.054728418823760 - Root 7 : 20.618914974418780 - Root 8 : 20.903066132713870 - Root 9 : 20.903066132727520 - Root 10 : 23.908977201611180 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001682697784090 - Root 2 not converged, maximum delta is 0.005868727836523 - Root 3 not converged, maximum delta is 0.003259524779407 - Root 4 not converged, maximum delta is 0.009156197272397 - Root 5 not converged, maximum delta is 0.004142685674684 - Root 6 not converged, maximum delta is 0.004142685674680 - Root 7 not converged, maximum delta is 0.025249798746973 - Root 8 not converged, maximum delta is 0.005124868181527 - Root 9 not converged, maximum delta is 0.005124868181545 - Root 10 not converged, maximum delta is 0.024554450943058 - Excitation Energies [eV] at current iteration: - Root 1 : 12.197319942170000 Change is -0.001520440816747 - Root 2 : 14.118114339115420 Change is -0.019548830577751 - Root 3 : 14.178738546619250 Change is -0.003309389749489 - Root 4 : 16.103301544539140 Change is -0.037364159470226 - Root 5 : 18.054357556200980 Change is -0.000370862609195 - Root 6 : 18.054357556214680 Change is -0.000370862609080 - Root 7 : 20.587127385747200 Change is -0.031787588671575 - Root 8 : 20.902576640875680 Change is -0.000489491838195 - Root 9 : 20.902576640889390 Change is -0.000489491838128 - Root 10 : 23.824853584215850 Change is -0.084123617395333 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 not converged, maximum delta is 0.001643769398945 - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001369702613726 - Root 5 not converged, maximum delta is 0.204243406319608 - Root 6 not converged, maximum delta is 0.204243406319472 - Root 7 not converged, maximum delta is 0.001039878678179 - Root 8 not converged, maximum delta is 0.111474001017779 - Root 9 not converged, maximum delta is 0.111474001017768 - Root 10 not converged, maximum delta is 0.002410528609385 - Excitation Energies [eV] at current iteration: - Root 1 : 12.197319245817260 Change is -0.000000696352739 - Root 2 : 14.117966759857070 Change is -0.000147579258347 - Root 3 : 14.178735513910170 Change is -0.000003032709076 - Root 4 : 16.103183985936570 Change is -0.000117558602572 - Root 5 : 18.054357174571110 Change is -0.000000381629863 - Root 6 : 18.054357174582370 Change is -0.000000381632310 - Root 7 : 20.586922745703020 Change is -0.000204640044183 - Root 8 : 20.902575009026140 Change is -0.000001631849539 - Root 9 : 20.902575009038780 Change is -0.000001631850608 - Root 10 : 23.824422621865340 Change is -0.000430962350508 - Iteration 4 Dimension 70 NMult 60 NNew 10 + Root 1 : 12.347498121669470 + Root 2 : 14.199649094789630 + Root 3 : 14.260268360126010 + Root 4 : 16.238841391208950 + Root 5 : 18.134026702188080 + Root 6 : 18.134026702200880 + Root 7 : 20.769140482480560 + Root 8 : 20.982573039860810 + Root 9 : 20.982573039873950 + Root 10 : 24.099309106961520 + Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.008410890995558 + Root 2 not converged, maximum delta is 0.006612736716834 + Root 3 not converged, maximum delta is 0.009856021599992 + Root 4 not converged, maximum delta is 0.008203005992642 + Root 5 not converged, maximum delta is 0.001788512943078 + Root 6 not converged, maximum delta is 0.001788512943021 + Root 7 not converged, maximum delta is 0.019888263230434 + Root 8 not converged, maximum delta is 0.001400205591483 + Root 9 not converged, maximum delta is 0.001400205591364 + Root 10 not converged, maximum delta is 0.033552720533559 + Excitation Energies [eV] at current iteration: + Root 1 : 12.340433865204520 Change is -0.007064256464959 + Root 2 : 14.179620701408630 Change is -0.020028393381010 + Root 3 : 14.252270036364870 Change is -0.007998323761139 + Root 4 : 16.198795692777200 Change is -0.040045698431751 + Root 5 : 18.133486843123600 Change is -0.000539859064486 + Root 6 : 18.133486843136440 Change is -0.000539859064443 + Root 7 : 20.715305074933510 Change is -0.053835407547049 + Root 8 : 20.981777489990410 Change is -0.000795549870402 + Root 9 : 20.981777490003580 Change is -0.000795549870363 + Root 10 : 23.995765833801090 Change is -0.103543273160437 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001409619651045 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001326862600701 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.002928600314521 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003841488277069 + Excitation Energies [eV] at current iteration: + Root 1 : 12.340403184154700 Change is -0.000030681049819 + Root 2 : 14.179480047943460 Change is -0.000140653465165 + Root 3 : 14.252262970114430 Change is -0.000007066250440 + Root 4 : 16.198651366061790 Change is -0.000144326715409 + Root 5 : 18.133482940017320 Change is -0.000003903106272 + Root 6 : 18.133482940030150 Change is -0.000003903106293 + Root 7 : 20.714875381691380 Change is -0.000429693242124 + Root 8 : 20.981776024742470 Change is -0.000001465247945 + Root 9 : 20.981776024755620 Change is -0.000001465247966 + Root 10 : 23.994997102626490 Change is -0.000768731174600 + Iteration 4 Dimension 34 NMult 30 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.195521202504224 - Root 6 not converged, maximum delta is 0.195521202504110 + Root 5 has converged. + Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.115095961202292 - Root 9 not converged, maximum delta is 0.115095961202446 + Root 8 not converged, maximum delta is 0.002108766814218 + Root 9 not converged, maximum delta is 0.002108766814220 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 12.197319245603730 Change is -0.000000000213528 - Root 2 : 14.117965483295900 Change is -0.000001276561169 - Root 3 : 14.178735513796370 Change is -0.000000000113795 - Root 4 : 16.103183193505050 Change is -0.000000792431523 - Root 5 : 18.054357173786740 Change is -0.000000000784373 - Root 6 : 18.054357173792430 Change is -0.000000000789940 - Root 7 : 20.586922734731380 Change is -0.000000010971637 - Root 8 : 20.902575006533300 Change is -0.000000002492842 - Root 9 : 20.902575006547070 Change is -0.000000002491703 - Root 10 : 23.824422593791920 Change is -0.000000028073424 + Root 1 : 12.340403182270890 Change is -0.000000001883808 + Root 2 : 14.179478516857120 Change is -0.000001531086340 + Root 3 : 14.252262969698180 Change is -0.000000000416252 + Root 4 : 16.198649870589420 Change is -0.000001495472362 + Root 5 : 18.133482940017310 Change is -0.000000000000009 + Root 6 : 18.133482940030130 Change is -0.000000000000015 + Root 7 : 20.714874335255770 Change is -0.000001046435614 + Root 8 : 20.981776024742450 Change is -0.000000000000018 + Root 9 : 20.981776024755610 Change is -0.000000000000006 + Root 10 : 23.994996186997330 Change is -0.000000915629159 + Convergence on energies, max DE= 1.53D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.005 Y2= 0.005 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 @@ -5456,26 +5457,26 @@ state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 1.0007 1.0013 0.3478 + 3 0.0000 0.0000 1.0439 1.0898 0.3805 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 1.0583 0.2199 0.0000 1.1683 0.5983 - 9 0.2199 -1.0583 0.0000 1.1683 0.5983 - 10 0.0000 0.0000 0.6734 0.4534 0.2647 + 8 1.0993 0.2362 0.0000 1.2642 0.6499 + 9 -0.2362 1.0993 0.0000 1.2642 0.6499 + 10 0.0000 0.0000 0.7511 0.5642 0.3317 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.5184 0.2687 0.3438 + 3 0.0000 0.0000 -0.4744 0.2251 0.2865 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7507 -0.1560 0.0000 0.5879 0.5102 - 9 -0.1560 0.7507 0.0000 0.5879 0.5102 - 10 0.0000 0.0000 -0.5923 0.3509 0.2672 + 8 -0.7115 -0.1529 0.0000 0.5296 0.4579 + 9 0.1529 -0.7115 0.0000 0.5296 0.4579 + 10 0.0000 0.0000 -0.5478 0.3000 0.2268 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -5485,21 +5486,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 0.0885 -0.4256 0.0000 - 9 -0.4256 -0.0885 0.0000 + 8 0.0867 -0.4034 0.0000 + 9 0.4034 0.0867 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.5877 0.0000 0.0000 0.0000 - 4 -0.6781 -0.6781 -0.6170 0.0000 0.0000 0.0000 + 3 0.0000 0.0000 -0.5379 0.0000 0.0000 0.0000 + 4 -0.6369 -0.6369 -0.5664 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 -0.4256 -0.0885 - 9 0.0000 0.0000 0.0000 0.0000 -0.0885 0.4256 - 10 0.0000 0.0000 -0.6716 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.4034 -0.0867 + 9 0.0000 0.0000 0.0000 0.0000 0.0867 -0.4034 + 10 0.0000 0.0000 -0.6211 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -5523,93 +5524,95 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 -66.1964 66.1964 0.0000 0.0000 - 9 66.1964 -66.1964 0.0000 0.0000 + 8 -67.3725 67.3725 0.0000 0.0000 + 9 67.3725 -67.3725 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 - 3 0.0000 0.0000 -0.5187 0.5187 0.3458 + 3 0.0000 0.0000 -0.4953 0.4953 0.3302 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7945 -0.0343 0.0000 0.8288 0.5525 - 9 -0.0343 -0.7945 0.0000 0.8288 0.5525 - 10 0.0000 0.0000 -0.3989 0.3989 0.2659 + 8 -0.7821 -0.0361 0.0000 0.8182 0.5455 + 9 -0.0361 -0.7821 0.0000 0.8182 0.5455 + 10 0.0000 0.0000 -0.4114 0.4114 0.2743 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 12.1973 eV 101.65 nm f=0.0000 =2.000 - 1A -> 2A -0.67658 - 1A -> 6A -0.20610 - 1B -> 2B 0.67658 - 1B -> 6B 0.20610 + Excited State 1: 3.000-?Sym 12.3404 eV 100.47 nm f=0.0000 =2.000 + 1A -> 2A -0.67873 + 1A -> 6A -0.19402 + 1B -> 2B 0.67873 + 1B -> 6B 0.19402 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.704813998205 + Total Energy, E(CIS) = -0.699555760058 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 3.000-?Sym 14.1180 eV 87.82 nm f=0.0000 =2.000 - 1A -> 3A -0.70231 - 1B -> 3B 0.70231 + Excited State 2: 3.000-?Sym 14.1795 eV 87.44 nm f=0.0000 =2.000 + 1A -> 3A -0.70216 + 1B -> 3B 0.70216 Excited state symmetry could not be determined. - Excited State 3: 1.000-?Sym 14.1787 eV 87.44 nm f=0.3478 =0.000 - 1A -> 2A 0.70760 - 1B -> 2B 0.70760 + Excited State 3: 1.000-?Sym 14.2523 eV 86.99 nm f=0.3805 =0.000 + 1A -> 2A 0.70683 + 1B -> 2B 0.70683 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 16.1032 eV 76.99 nm f=0.0000 =0.000 - 1A -> 3A 0.70761 - 1B -> 3B 0.70761 + Excited State 4: 1.000-?Sym 16.1986 eV 76.54 nm f=0.0000 =0.000 + 1A -> 3A 0.70665 + 1B -> 3B 0.70665 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 18.0544 eV 68.67 nm f=0.0000 =2.000 - 1A -> 5A 0.70548 - 1B -> 4B -0.69100 - 1B -> 5B -0.14256 + Excited State 5: 3.000-?Sym 18.1335 eV 68.37 nm f=0.0000 =2.000 + 1A -> 4A -0.38332 + 1A -> 5A -0.59177 + 1B -> 4B 0.49516 + 1B -> 5B 0.50193 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 18.0544 eV 68.67 nm f=0.0000 =2.000 - 1A -> 4A -0.70548 - 1B -> 4B -0.14256 - 1B -> 5B 0.69100 + Excited State 6: 3.000-?Sym 18.1335 eV 68.37 nm f=0.0000 =2.000 + 1A -> 4A -0.59177 + 1A -> 5A 0.38332 + 1B -> 4B -0.50193 + 1B -> 5B 0.49516 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 20.5869 eV 60.22 nm f=0.0000 =2.000 - 1A -> 2A -0.20778 - 1A -> 6A 0.67092 - 1B -> 2B 0.20778 - 1B -> 6B -0.67092 + Excited State 7: 3.000-?Sym 20.7149 eV 59.85 nm f=0.0000 =2.000 + 1A -> 2A -0.19772 + 1A -> 6A 0.67332 + 1B -> 2B 0.19772 + 1B -> 6B -0.67332 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 20.9026 eV 59.32 nm f=0.5983 =0.000 - 1A -> 4A 0.44748 - 1A -> 5A 0.54820 - 1B -> 4B 0.43879 - 1B -> 5B 0.55518 + Excited State 8: 1.000-?Sym 20.9818 eV 59.09 nm f=0.6499 =0.000 + 1A -> 4A 0.44342 + 1A -> 5A 0.55075 + 1B -> 4B 0.44215 + 1B -> 5B 0.55177 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 20.9026 eV 59.32 nm f=0.5983 =0.000 - 1A -> 4A 0.54820 - 1A -> 5A -0.44748 - 1B -> 4B -0.55518 - 1B -> 5B 0.43879 + Excited State 9: 1.000-?Sym 20.9818 eV 59.09 nm f=0.6499 =0.000 + 1A -> 4A -0.55075 + 1A -> 5A 0.44342 + 1B -> 4B 0.55177 + 1B -> 5B -0.44215 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 23.8244 eV 52.04 nm f=0.2647 =0.000 - 1A -> 6A 0.70821 - 1B -> 6B 0.70821 + Excited State 10: 1.000-?Sym 23.9950 eV 51.67 nm f=0.3317 =0.000 + 1A -> 6A 0.70692 + 1B -> 6B 0.70692 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 9.0 + Leave Link 914 at Wed Jan 20 16:58:45 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 3 1.228322 - Leave Link 108 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:58:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -5632,7 +5635,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2373.7519540 2373.7519540 - Leave Link 202 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -5646,7 +5649,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -5657,14 +5660,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:36:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -5681,7 +5684,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18977491972860 - Leave Link 401 at Mon Jan 11 09:36:50 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:58:46 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -5783,7 +5786,7 @@ KE= 1.239752497184D+00 PE=-3.873429167175D+00 EE= 6.551788681806D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:36:51 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 16:58:47 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -5795,10 +5798,10 @@ **** Warning!!: The largest beta MO coefficient is 0.99871353D+02 - Leave Link 801 at Mon Jan 11 09:36:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:58:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -5810,147 +5813,145 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 2 was old state 3 New state 3 was old state 2 - New state 5 was old state 6 - New state 6 was old state 5 Excitation Energies [eV] at current iteration: - Root 1 : 11.447024401290030 - Root 2 : 13.701762150198900 - Root 3 : 13.824732824844020 - Root 4 : 15.824871414537390 - Root 5 : 17.610680838371780 - Root 6 : 17.610680838375180 - Root 7 : 19.843018702073460 - Root 8 : 20.479097747768760 - Root 9 : 20.479097747776070 - Root 10 : 23.135730163765330 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.002265250954509 - Root 2 not converged, maximum delta is 0.003975677666564 - Root 3 not converged, maximum delta is 0.004730715941028 - Root 4 not converged, maximum delta is 0.007092205631434 - Root 5 not converged, maximum delta is 0.083824502455256 - Root 6 not converged, maximum delta is 0.083824502455244 - Root 7 not converged, maximum delta is 0.012900650475276 - Root 8 not converged, maximum delta is 0.204458570535936 - Root 9 not converged, maximum delta is 0.204458570535902 - Root 10 not converged, maximum delta is 0.019113973020564 + Root 1 : 11.624912294563860 + Root 2 : 13.793053568862740 + Root 3 : 13.885898902195880 + Root 4 : 15.921076673898410 + Root 5 : 17.690936436709120 + Root 6 : 17.690936436712850 + Root 7 : 20.080972251079370 + Root 8 : 20.559842406042520 + Root 9 : 20.559842406049340 + Root 10 : 23.484857011105250 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.005356132427318 + Root 2 not converged, maximum delta is 0.005449365837024 + Root 3 not converged, maximum delta is 0.006466336103709 + Root 4 not converged, maximum delta is 0.006359799957262 + Root 5 not converged, maximum delta is 0.006769956334574 + Root 6 not converged, maximum delta is 0.006769956334550 + Root 7 not converged, maximum delta is 0.032411175061309 + Root 8 not converged, maximum delta is 0.002309648569747 + Root 9 not converged, maximum delta is 0.002309648569745 + Root 10 not converged, maximum delta is 0.040208629549166 Excitation Energies [eV] at current iteration: - Root 1 : 11.445163820702730 Change is -0.001860580587303 - Root 2 : 13.696482984803770 Change is -0.005279165395130 - Root 3 : 13.810341648617400 Change is -0.014391176226623 - Root 4 : 15.798123380836400 Change is -0.026748033700987 - Root 5 : 17.610515039125470 Change is -0.000165799246310 - Root 6 : 17.610515039128810 Change is -0.000165799246368 - Root 7 : 19.805504596159910 Change is -0.037514105913544 - Root 8 : 20.478902108231950 Change is -0.000195639536809 - Root 9 : 20.478902108237740 Change is -0.000195639538335 - Root 10 : 23.085738018646810 Change is -0.049992145118521 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 11.620732371732180 Change is -0.004179922831680 + Root 2 : 13.784378341803390 Change is -0.008675227059349 + Root 3 : 13.870692894899200 Change is -0.015206007296685 + Root 4 : 15.893320653690460 Change is -0.027756020207948 + Root 5 : 17.690472365579210 Change is -0.000464071129907 + Root 6 : 17.690472365582960 Change is -0.000464071129898 + Root 7 : 19.939171661931380 Change is -0.141800589147991 + Root 8 : 20.559413023096240 Change is -0.000429382946276 + Root 9 : 20.559413023103030 Change is -0.000429382946306 + Root 10 : 23.276673966612360 Change is -0.208183044492894 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001409112251044 - Root 4 not converged, maximum delta is 0.001133405439451 - Root 5 not converged, maximum delta is 0.291601895688912 - Root 6 not converged, maximum delta is 0.291601895688940 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.125610295293251 - Root 9 not converged, maximum delta is 0.125610295293252 - Root 10 not converged, maximum delta is 0.001250074183833 + Root 3 not converged, maximum delta is 0.001068264463164 + Root 4 not converged, maximum delta is 0.001063499101692 + Root 5 not converged, maximum delta is 0.001368477705049 + Root 6 not converged, maximum delta is 0.001368477705049 + Root 7 not converged, maximum delta is 0.002550173436674 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002283693827177 Excitation Energies [eV] at current iteration: - Root 1 : 11.445162647688880 Change is -0.000001173013856 - Root 2 : 13.696481220690180 Change is -0.000001764113594 - Root 3 : 13.810225498395700 Change is -0.000116150221702 - Root 4 : 15.798041282368620 Change is -0.000082098467780 - Root 5 : 17.610514813451030 Change is -0.000000225674440 - Root 6 : 17.610514813452550 Change is -0.000000225676259 - Root 7 : 19.805437733226710 Change is -0.000066862933204 - Root 8 : 20.478901547192870 Change is -0.000000561039079 - Root 9 : 20.478901547199810 Change is -0.000000561037934 - Root 10 : 23.085616379202130 Change is -0.000121639444677 - Iteration 4 Dimension 67 NMult 60 NNew 7 - CISAX will form 7 AO SS matrices at one time. - NMat= 7 NSing= 7 JSym2X= 0. + Root 1 : 11.620725806848220 Change is -0.000006564883969 + Root 2 : 13.784374185468610 Change is -0.000004156334775 + Root 3 : 13.870584811936090 Change is -0.000108082963107 + Root 4 : 15.893226418582800 Change is -0.000094235107669 + Root 5 : 17.690469172109970 Change is -0.000003193469245 + Root 6 : 17.690469172113670 Change is -0.000003193469282 + Root 7 : 19.938520819516800 Change is -0.000650842414585 + Root 8 : 20.559412076248570 Change is -0.000000946847672 + Root 9 : 20.559412076255420 Change is -0.000000946847614 + Root 10 : 23.276220647408320 Change is -0.000453319204042 + Iteration 4 Dimension 36 NMult 30 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.119199618905985 - Root 6 not converged, maximum delta is 0.119199618905881 + Root 5 has converged. + Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.269227384556819 - Root 9 not converged, maximum delta is 0.269227384556711 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 11.445162647689020 Change is 0.000000000000137 - Root 2 : 13.696481220648280 Change is -0.000000000041893 - Root 3 : 13.810224651203060 Change is -0.000000847192634 - Root 4 : 15.798040656726840 Change is -0.000000625641787 - Root 5 : 17.610514813410390 Change is -0.000000000040639 - Root 6 : 17.610514813411340 Change is -0.000000000041207 - Root 7 : 19.805437733226650 Change is -0.000000000000063 - Root 8 : 20.478901545571800 Change is -0.000000001621070 - Root 9 : 20.478901545577300 Change is -0.000000001622505 - Root 10 : 23.085616351533320 Change is -0.000000027668809 + Root 1 : 11.620725805051810 Change is -0.000000001796401 + Root 2 : 13.784374185468400 Change is -0.000000000000211 + Root 3 : 13.870583595774240 Change is -0.000001216161855 + Root 4 : 15.893225408036420 Change is -0.000001010546378 + Root 5 : 17.690469170386980 Change is -0.000000001722986 + Root 6 : 17.690469170390720 Change is -0.000000001722950 + Root 7 : 19.938520137107550 Change is -0.000000682409251 + Root 8 : 20.559412076185970 Change is -0.000000000062603 + Root 9 : 20.559412076192770 Change is -0.000000000062651 + Root 10 : 23.276218467466630 Change is -0.000002179941687 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.0521 1.1070 0.3715 + 2 0.0000 0.0000 1.1019 1.2142 0.4100 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 1.0555 -0.3243 0.0000 1.2193 0.6117 - 9 -0.3243 -1.0555 0.0000 1.2193 0.6117 - 10 0.0000 0.0000 0.6685 0.4469 0.2528 + 8 1.1488 0.0418 0.0000 1.3214 0.6656 + 9 -0.0418 1.1488 0.0000 1.3214 0.6656 + 10 0.0000 0.0000 0.7568 0.5727 0.3266 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5263 0.2770 0.3668 + 2 0.0000 0.0000 -0.4787 0.2292 0.3016 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7297 0.2242 0.0000 0.5827 0.5161 - 9 0.2242 0.7297 0.0000 0.5827 0.5161 - 10 0.0000 0.0000 -0.5704 0.3253 0.2556 + 8 -0.7238 -0.0263 0.0000 0.5246 0.4629 + 9 0.0263 -0.7238 0.0000 0.5246 0.4629 + 10 0.0000 0.0000 -0.5255 0.2762 0.2152 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -5960,21 +5961,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 -0.1377 -0.4481 0.0000 - 9 -0.4481 0.1377 0.0000 + 8 0.0162 -0.4446 0.0000 + 9 0.4446 0.0162 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6464 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5880 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.6941 -0.6941 -0.6291 0.0000 0.0000 0.0000 + 4 -0.6525 -0.6525 -0.5768 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 -0.4481 0.1377 - 9 0.0000 0.0000 0.0000 0.0000 0.1377 0.4481 - 10 0.0000 0.0000 -0.7006 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.4446 -0.0162 + 9 0.0000 0.0000 0.0000 0.0000 0.0162 -0.4446 + 10 0.0000 0.0000 -0.6455 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -5998,93 +5999,95 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 102.7578 -102.7578 0.0000 0.0000 - 9 -102.7578 102.7578 0.0000 0.0000 + 8 -13.1265 13.1265 0.0000 0.0000 + 9 13.1265 -13.1265 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5537 0.5537 0.3691 + 2 0.0000 0.0000 -0.5275 0.5275 0.3517 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7702 -0.0727 0.0000 0.8429 0.5619 - 9 -0.0727 -0.7702 0.0000 0.8429 0.5619 - 10 0.0000 0.0000 -0.3813 0.3813 0.2542 + 8 -0.8315 -0.0011 0.0000 0.8326 0.5551 + 9 -0.0011 -0.8315 0.0000 0.8326 0.5551 + 10 0.0000 0.0000 -0.3977 0.3977 0.2651 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 11.4452 eV 108.33 nm f=0.0000 =2.000 - 1A -> 2A -0.67376 - 1A -> 6A 0.21643 - 1B -> 2B 0.67376 - 1B -> 6B -0.21643 + Excited State 1: 3.000-?Sym 11.6207 eV 106.69 nm f=0.0000 =2.000 + 1A -> 2A -0.67613 + 1A -> 6A 0.20253 + 1B -> 2B 0.67613 + 1B -> 6B -0.20253 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.743777012999 + Total Energy, E(CIS) = -0.737325185401 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 13.6965 eV 90.52 nm f=0.3715 =0.000 - 1A -> 2A 0.70775 - 1B -> 2B 0.70775 + Excited State 2: 1.000-?Sym 13.7844 eV 89.95 nm f=0.4100 =0.000 + 1A -> 2A 0.70667 + 1B -> 2B 0.70667 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 13.8102 eV 89.78 nm f=0.0000 =2.000 - 1A -> 3A -0.70257 - 1B -> 3B 0.70257 + Excited State 3: 3.000-?Sym 13.8706 eV 89.39 nm f=0.0000 =2.000 + 1A -> 3A -0.70239 + 1B -> 3B 0.70239 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 15.7980 eV 78.48 nm f=0.0000 =0.000 - 1A -> 3A 0.70763 - 1B -> 3B 0.70763 + Excited State 4: 1.000-?Sym 15.8932 eV 78.01 nm f=0.0000 =0.000 + 1A -> 3A 0.70666 + 1B -> 3B 0.70666 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 17.6105 eV 70.40 nm f=0.0000 =2.000 - 1A -> 4A 0.33097 - 1A -> 5A 0.62326 - 1B -> 4B -0.70534 + Excited State 5: 3.000-?Sym 17.6905 eV 70.09 nm f=0.0000 =2.000 + 1A -> 4A -0.67939 + 1A -> 5A -0.18895 + 1B -> 4B 0.46925 + 1B -> 5B -0.52638 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 17.6105 eV 70.40 nm f=0.0000 =2.000 - 1A -> 4A -0.62326 - 1A -> 5A 0.33097 - 1B -> 5B -0.70534 + Excited State 6: 3.000-?Sym 17.6905 eV 70.09 nm f=0.0000 =2.000 + 1A -> 4A -0.18895 + 1A -> 5A 0.67939 + 1B -> 4B -0.52638 + 1B -> 5B -0.46925 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 19.8054 eV 62.60 nm f=0.0000 =2.000 - 1A -> 2A -0.21768 - 1A -> 6A -0.66799 - 1B -> 2B 0.21768 - 1B -> 6B 0.66799 + Excited State 7: 3.000-?Sym 19.9385 eV 62.18 nm f=0.0000 =2.000 + 1A -> 2A -0.20639 + 1A -> 6A -0.67082 + 1B -> 2B 0.20639 + 1B -> 6B 0.67082 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 20.4789 eV 60.54 nm f=0.6117 =0.000 - 1A -> 4A 0.66686 - 1A -> 5A 0.23687 - 1B -> 4B 0.50672 - 1B -> 5B -0.49400 + Excited State 8: 1.000-?Sym 20.5594 eV 60.31 nm f=0.6656 =0.000 + 1A -> 4A 0.55171 + 1A -> 5A 0.44222 + 1B -> 4B 0.64023 + 1B -> 5B -0.30009 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 20.4789 eV 60.54 nm f=0.6117 =0.000 - 1A -> 4A 0.23687 - 1A -> 5A -0.66686 - 1B -> 4B -0.49400 - 1B -> 5B -0.50672 + Excited State 9: 1.000-?Sym 20.5594 eV 60.31 nm f=0.6656 =0.000 + 1A -> 4A -0.44222 + 1A -> 5A 0.55171 + 1B -> 4B 0.30009 + 1B -> 5B 0.64023 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 23.0856 eV 53.71 nm f=0.2528 =0.000 - 1A -> 6A -0.70838 - 1B -> 6B -0.70838 + Excited State 10: 1.000-?Sym 23.2762 eV 53.27 nm f=0.3266 =0.000 + 1A -> 6A -0.70678 + 1B -> 6B -0.70678 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 9.0 + Leave Link 914 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 4 1.322808 - Leave Link 108 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -6107,7 +6110,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114 - Leave Link 202 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -6121,7 +6124,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -6132,14 +6135,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:37:01 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -6156,7 +6159,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.19105777159445 - Leave Link 401 at Mon Jan 11 09:37:02 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -6258,7 +6261,7 @@ KE= 1.181480668312D+00 PE=-3.743109917852D+00 EE= 6.360282630617D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:37:03 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:58:56 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -6270,10 +6273,10 @@ **** Warning!!: The largest beta MO coefficient is 0.96796583D+02 - Leave Link 801 at Mon Jan 11 09:37:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:58:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -6285,147 +6288,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 5 was old state 6 - New state 6 was old state 5 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 10.695845987831400 - Root 2 : 13.244797364296370 - Root 3 : 13.540530266308690 - Root 4 : 15.539459519573740 - Root 5 : 17.202152862640650 - Root 6 : 17.202152862645820 - Root 7 : 19.155258648270460 - Root 8 : 20.084496859133790 - Root 9 : 20.084496859138210 - Root 10 : 22.463960769300790 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.002795149431994 - Root 2 not converged, maximum delta is 0.004686243365842 - Root 3 not converged, maximum delta is 0.004090083574751 - Root 4 not converged, maximum delta is 0.005506544619864 - Root 5 not converged, maximum delta is 0.296084493197052 - Root 6 not converged, maximum delta is 0.296084493197013 - Root 7 not converged, maximum delta is 0.016329862562023 - Root 8 not converged, maximum delta is 0.146502581894249 - Root 9 not converged, maximum delta is 0.146502581894256 - Root 10 not converged, maximum delta is 0.016628332599202 + Root 1 : 10.910987834013320 + Root 2 : 13.371969489538560 + Root 3 : 13.601206645592550 + Root 4 : 15.634760046515140 + Root 5 : 17.283003083507510 + Root 6 : 17.283003083512360 + Root 7 : 19.539222715435180 + Root 8 : 20.166141173511440 + Root 9 : 20.166141173516190 + Root 10 : 23.347155887933190 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.003804627253966 + Root 2 not converged, maximum delta is 0.013429576549232 + Root 3 not converged, maximum delta is 0.006279434119029 + Root 4 not converged, maximum delta is 0.005326462978630 + Root 5 not converged, maximum delta is 0.002511621453215 + Root 6 not converged, maximum delta is 0.002511621453212 + Root 7 not converged, maximum delta is 0.052658831743864 + Root 8 not converged, maximum delta is 0.001186979757077 + Root 9 not converged, maximum delta is 0.001186979757154 + Root 10 not converged, maximum delta is 0.092573591615029 Excitation Energies [eV] at current iteration: - Root 1 : 10.693575172573890 Change is -0.002270815257513 - Root 2 : 13.234230788684930 Change is -0.010566575611438 - Root 3 : 13.529375657080710 Change is -0.011154609227981 - Root 4 : 15.519401916728870 Change is -0.020057602844873 - Root 5 : 17.202059556865060 Change is -0.000093305775593 - Root 6 : 17.202059556868520 Change is -0.000093305777306 - Root 7 : 19.064775035876920 Change is -0.090483612393545 - Root 8 : 20.084373135686300 Change is -0.000123723447485 - Root 9 : 20.084373135690160 Change is -0.000123723448053 - Root 10 : 22.346237444375930 Change is -0.117723324924864 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 10.906989925069990 Change is -0.003997908943335 + Root 2 : 13.338872659944210 Change is -0.033096829594351 + Root 3 : 13.588602003582350 Change is -0.012604642010203 + Root 4 : 15.614218161814810 Change is -0.020541884700332 + Root 5 : 17.282558380365240 Change is -0.000444703142278 + Root 6 : 17.282558380370060 Change is -0.000444703142299 + Root 7 : 19.203133188232870 Change is -0.336089527202315 + Root 8 : 20.165855871864840 Change is -0.000285301646598 + Root 9 : 20.165855871869580 Change is -0.000285301646613 + Root 10 : 22.557735908160480 Change is -0.789419979772718 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001288313348594 - Root 4 not converged, maximum delta is 0.001106569858790 - Root 5 not converged, maximum delta is 0.375402784836833 - Root 6 not converged, maximum delta is 0.375402784836695 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.218863599898553 - Root 9 not converged, maximum delta is 0.218863599898656 - Root 10 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001459775781581 + Root 6 not converged, maximum delta is 0.001459775781586 + Root 7 not converged, maximum delta is 0.004319806477344 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002460416499621 Excitation Energies [eV] at current iteration: - Root 1 : 10.693573081332350 Change is -0.000002091241544 - Root 2 : 13.234226837986800 Change is -0.000003950698129 - Root 3 : 13.529276044169250 Change is -0.000099612911464 - Root 4 : 15.519336810099020 Change is -0.000065106629848 - Root 5 : 17.202059228325570 Change is -0.000000328539482 - Root 6 : 17.202059228330630 Change is -0.000000328537887 - Root 7 : 19.064662293289980 Change is -0.000112742586936 - Root 8 : 20.084372426366740 Change is -0.000000709319560 - Root 9 : 20.084372426371100 Change is -0.000000709319056 - Root 10 : 22.346175451442280 Change is -0.000061992933645 - Iteration 4 Dimension 64 NMult 60 NNew 4 + Root 1 : 10.906984198098880 Change is -0.000005726971110 + Root 2 : 13.338853280351030 Change is -0.000019379593178 + Root 3 : 13.588509385365280 Change is -0.000092618217071 + Root 4 : 15.614148329319180 Change is -0.000069832495628 + Root 5 : 17.282555476343080 Change is -0.000002904022155 + Root 6 : 17.282555476347900 Change is -0.000002904022168 + Root 7 : 19.200785401211090 Change is -0.002347787021784 + Root 8 : 20.165855292913340 Change is -0.000000578951499 + Root 9 : 20.165855292918010 Change is -0.000000578951565 + Root 10 : 22.556680403304500 Change is -0.001055504855971 + Iteration 4 Dimension 34 NMult 30 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.488056423048645 - Root 6 not converged, maximum delta is 0.488056423048416 + Root 5 has converged. + Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.483448276311169 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.483448276311357 + Root 8 not converged, maximum delta is 0.001322139151148 + Root 9 not converged, maximum delta is 0.001322139151149 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 10.693573081332320 Change is -0.000000000000030 - Root 2 : 13.234226837986470 Change is -0.000000000000335 - Root 3 : 13.529275413881590 Change is -0.000000630287661 - Root 4 : 15.519336230007100 Change is -0.000000580091919 - Root 5 : 17.202059228327130 Change is 0.000000000001550 - Root 6 : 17.202059228329060 Change is -0.000000000001574 - Root 7 : 19.064662293289920 Change is -0.000000000000069 - Root 8 : 20.084372426368770 Change is -0.000000000002329 - Root 9 : 20.084372426369060 Change is 0.000000000002317 - Root 10 : 22.346175451442040 Change is -0.000000000000239 + Root 1 : 10.906984197818820 Change is -0.000000000280058 + Root 2 : 13.338853240352420 Change is -0.000000039998606 + Root 3 : 13.588509385365360 Change is 0.000000000000079 + Root 4 : 15.614148329319150 Change is -0.000000000000030 + Root 5 : 17.282555474740590 Change is -0.000000001602494 + Root 6 : 17.282555474745330 Change is -0.000000001602572 + Root 7 : 19.200779645486780 Change is -0.000005755724300 + Root 8 : 20.165855292909630 Change is -0.000000000003707 + Root 9 : 20.165855292914390 Change is -0.000000000003625 + Root 10 : 22.556679003128750 Change is -0.000001400175760 + Convergence on energies, max DE= 5.76D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.1038 1.2183 0.3950 + 2 0.0000 0.0000 1.1608 1.3476 0.4404 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7936 -0.7993 0.0000 1.2687 0.6243 - 9 0.7993 -0.7936 0.0000 1.2687 0.6243 - 10 0.0000 0.0000 0.6596 0.4350 0.2382 + 8 1.1703 0.0846 0.0000 1.3769 0.6802 + 9 -0.0846 1.1703 0.0000 1.3769 0.6802 + 10 0.0000 0.0000 0.7593 0.5765 0.3186 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5332 0.2843 0.3897 + 2 0.0000 0.0000 -0.4819 0.2322 0.3158 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.5351 0.5390 0.0000 0.5769 0.5210 - 9 -0.5390 0.5351 0.0000 0.5769 0.5210 - 10 0.0000 0.0000 -0.5454 0.2974 0.2415 + 8 -0.7187 -0.0519 0.0000 0.5193 0.4671 + 9 0.0519 -0.7187 0.0000 0.5193 0.4671 + 10 0.0000 0.0000 -0.5007 0.2507 0.2016 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -6435,21 +6435,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 -0.3565 0.3539 0.0000 - 9 -0.3539 -0.3565 0.0000 + 8 0.0343 -0.4754 0.0000 + 9 0.4754 0.0343 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7053 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6374 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7096 -0.7096 -0.6414 0.0000 0.0000 0.0000 + 4 -0.6677 -0.6677 -0.5871 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.3539 0.3565 - 9 0.0000 0.0000 0.0000 0.0000 -0.3565 0.3539 - 10 0.0000 0.0000 -0.7214 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.4754 -0.0343 + 9 0.0000 0.0000 0.0000 0.0000 0.0343 -0.4754 + 10 0.0000 0.0000 -0.6623 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -6473,95 +6473,91 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 -200.0619 200.0619 0.0000 0.0000 - 9 200.0619 -200.0619 0.0000 0.0000 + 8 -28.4287 28.4287 0.0000 0.0000 + 9 28.4287 -28.4287 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5885 0.5885 0.3924 + 2 0.0000 0.0000 -0.5594 0.5594 0.3729 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.4247 -0.4308 0.0000 0.8555 0.5703 - 9 -0.4308 -0.4247 0.0000 0.8555 0.5703 - 10 0.0000 0.0000 -0.3597 0.3597 0.2398 + 8 -0.8412 -0.0044 0.0000 0.8456 0.5637 + 9 -0.0044 -0.8412 0.0000 0.8456 0.5637 + 10 0.0000 0.0000 -0.3801 0.3801 0.2534 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 10.6936 eV 115.94 nm f=0.0000 =2.000 - 1A -> 2A -0.67130 - 1A -> 6A 0.22565 - 1B -> 2B 0.67130 - 1B -> 6B -0.22565 + Excited State 1: 3.000-?Sym 10.9070 eV 113.67 nm f=0.0000 =2.000 + 1A -> 2A -0.67375 + 1A -> 6A 0.20989 + 1B -> 2B 0.67375 + 1B -> 6B -0.20989 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.776651948810 + Total Energy, E(CIS) = -0.768809234247 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 13.2342 eV 93.68 nm f=0.3950 =0.000 - 1A -> 2A 0.70787 - 1B -> 2B 0.70787 + Excited State 2: 1.000-?Sym 13.3389 eV 92.95 nm f=0.4404 =0.000 + 1A -> 2A 0.70637 + 1B -> 2B 0.70637 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 13.5293 eV 91.64 nm f=0.0000 =2.000 - 1A -> 3A -0.70282 - 1B -> 3B 0.70282 + Excited State 3: 3.000-?Sym 13.5885 eV 91.24 nm f=0.0000 =2.000 + 1A -> 3A -0.70263 + 1B -> 3B 0.70263 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 15.5193 eV 79.89 nm f=0.0000 =0.000 - 1A -> 3A 0.70765 - 1B -> 3B 0.70765 + Excited State 4: 1.000-?Sym 15.6141 eV 79.41 nm f=0.0000 =0.000 + 1A -> 3A 0.70667 + 1B -> 3B 0.70667 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 17.2021 eV 72.08 nm f=0.0000 =2.000 - 1A -> 4A 0.32153 - 1A -> 5A 0.62833 - 1B -> 4B -0.60550 - 1B -> 5B -0.36271 + Excited State 5: 3.000-?Sym 17.2826 eV 71.74 nm f=0.0000 =2.000 + 1A -> 5A -0.70155 + 1B -> 4B 0.70482 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 17.2021 eV 72.08 nm f=0.0000 =2.000 - 1A -> 4A 0.62833 - 1A -> 5A -0.32153 - 1B -> 4B 0.36271 - 1B -> 5B -0.60550 + Excited State 6: 3.000-?Sym 17.2826 eV 71.74 nm f=0.0000 =2.000 + 1A -> 4A 0.70155 + 1B -> 5B -0.70482 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 19.0647 eV 65.03 nm f=0.0000 =2.000 - 1A -> 2A -0.22638 - 1A -> 6A -0.66527 - 1B -> 2B 0.22638 - 1B -> 6B 0.66527 + Excited State 7: 3.000-?Sym 19.2008 eV 64.57 nm f=0.0000 =2.000 + 1A -> 2A -0.21394 + 1A -> 6A -0.66853 + 1B -> 2B 0.21394 + 1B -> 6B 0.66853 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 20.0844 eV 61.73 nm f=0.6243 =0.000 - 1A -> 4A -0.66290 - 1A -> 5A -0.24779 - 1B -> 4B -0.20304 - 1B -> 5B -0.67795 + Excited State 8: 1.000-?Sym 20.1659 eV 61.48 nm f=0.6802 =0.000 + 1A -> 4A 0.33663 + 1A -> 5A 0.62179 + 1B -> 4B 0.59796 + 1B -> 5B 0.37734 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 20.0844 eV 61.73 nm f=0.6243 =0.000 - 1A -> 4A -0.24779 - 1A -> 5A 0.66290 - 1B -> 4B 0.67795 - 1B -> 5B -0.20304 + Excited State 9: 1.000-?Sym 20.1659 eV 61.48 nm f=0.6802 =0.000 + 1A -> 4A 0.62179 + 1A -> 5A -0.33663 + 1B -> 4B -0.37734 + 1B -> 5B 0.59796 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 22.3462 eV 55.48 nm f=0.2382 =0.000 - 1A -> 6A -0.70849 - 1B -> 6B -0.70849 + Excited State 10: 1.000-?Sym 22.5567 eV 54.97 nm f=0.3186 =0.000 + 1A -> 6A -0.70651 + 1B -> 6B -0.70651 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 8.4 + Leave Link 914 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 5 1.417295 - Leave Link 108 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -6584,7 +6580,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1782.9514677 1782.9514677 - Leave Link 202 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -6598,7 +6594,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:37:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -6609,14 +6605,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.2 + Leave Link 302 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -6633,7 +6629,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18876175709692 - Leave Link 401 at Mon Jan 11 09:37:13 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:03 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -6735,7 +6731,7 @@ KE= 1.129557408133D+00 PE=-3.623587189396D+00 EE= 6.179726706459D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:37:14 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:59:04 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -6747,10 +6743,10 @@ **** Warning!!: The largest beta MO coefficient is 0.90130299D+02 - Leave Link 801 at Mon Jan 11 09:37:14 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -6762,145 +6758,145 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 9.946711519688296 - Root 2 : 12.803472000230480 - Root 3 : 13.281015112461810 - Root 4 : 15.278431748952570 - Root 5 : 16.826872542677280 - Root 6 : 16.826872542682560 - Root 7 : 18.487143225405340 - Root 8 : 19.717315533090980 - Root 9 : 19.717315533095930 - Root 10 : 21.780385263760060 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.002638126874314 - Root 2 not converged, maximum delta is 0.004368870229262 - Root 3 not converged, maximum delta is 0.003627540279521 - Root 4 not converged, maximum delta is 0.004402272976733 - Root 5 not converged, maximum delta is 0.219987028718361 - Root 6 not converged, maximum delta is 0.219987028718334 - Root 7 not converged, maximum delta is 0.018453400928691 - Root 8 not converged, maximum delta is 0.428541559494410 - Root 9 not converged, maximum delta is 0.428541559494304 - Root 10 not converged, maximum delta is 0.015638773033140 + Root 1 : 10.205578032210020 + Root 2 : 12.952082637559990 + Root 3 : 13.340901240085170 + Root 4 : 15.372959031834060 + Root 5 : 16.908041057355210 + Root 6 : 16.908041057359800 + Root 7 : 18.863086401077920 + Root 8 : 19.799544267124680 + Root 9 : 19.799544267131120 + Root 10 : 22.747300877318970 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.004282326251409 + Root 2 not converged, maximum delta is 0.015107201198816 + Root 3 not converged, maximum delta is 0.006123279421420 + Root 4 not converged, maximum delta is 0.004565739191609 + Root 5 not converged, maximum delta is 0.001656638897949 + Root 6 not converged, maximum delta is 0.001656638897904 + Root 7 not converged, maximum delta is 0.048956057224821 + Root 8 not converged, maximum delta is 0.001456156362328 + Root 9 not converged, maximum delta is 0.001456156362330 + Root 10 not converged, maximum delta is 0.094271884194822 Excitation Energies [eV] at current iteration: - Root 1 : 9.944580516165438 Change is -0.002131003522860 - Root 2 : 12.791675141770320 Change is -0.011796858460160 - Root 3 : 13.272684297076450 Change is -0.008330815385358 - Root 4 : 15.263830146143900 Change is -0.014601602808669 - Root 5 : 16.826759697929530 Change is -0.000112844747745 - Root 6 : 16.826759697933620 Change is -0.000112844748939 - Root 7 : 18.382784242652330 Change is -0.104358982753006 - Root 8 : 19.717175294452730 Change is -0.000140238638257 - Root 9 : 19.717175294454130 Change is -0.000140238641804 - Root 10 : 21.638627673281340 Change is -0.141757590478713 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 10.201498163292330 Change is -0.004079868917685 + Root 2 : 12.915783667031050 Change is -0.036298970528939 + Root 3 : 13.330799413186620 Change is -0.010101826898548 + Root 4 : 15.358140978347380 Change is -0.014818053486679 + Root 5 : 16.907532168201520 Change is -0.000508889153693 + Root 6 : 16.907532168206070 Change is -0.000508889153726 + Root 7 : 18.523201755404930 Change is -0.339884645672991 + Root 8 : 19.799303141617610 Change is -0.000241125507072 + Root 9 : 19.799303141624060 Change is -0.000241125507054 + Root 10 : 21.870556324650390 Change is -0.876744552668571 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 806870 trying DSYEV. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001186612219048 + Root 3 has converged. Root 4 has converged. - New state 5 was old state 6 - Root 5 not converged, maximum delta is 0.353241723228167 - New state 6 was old state 5 - Root 6 not converged, maximum delta is 0.353241723228208 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.474161348357387 - Root 9 not converged, maximum delta is 0.474161348357299 - Root 10 has converged. + Root 5 not converged, maximum delta is 0.001141940027512 + Root 6 not converged, maximum delta is 0.001141940027515 + Root 7 not converged, maximum delta is 0.004160360183715 + Root 8 not converged, maximum delta is 0.002120702895148 + Root 9 not converged, maximum delta is 0.002120702895138 + Root 10 not converged, maximum delta is 0.002608887652221 Excitation Energies [eV] at current iteration: - Root 1 : 9.944579492461305 Change is -0.000001023704134 - Root 2 : 12.791673351375870 Change is -0.000001790394452 - Root 3 : 13.272600200811380 Change is -0.000084096265063 - Root 4 : 15.263783328084920 Change is -0.000046818058977 - Root 5 : 16.826759551275900 Change is -0.000000146657725 - Root 6 : 16.826759551276190 Change is -0.000000146653338 - Root 7 : 18.382726657195800 Change is -0.000057585456531 - Root 8 : 19.717174789754870 Change is -0.000000504697852 - Root 9 : 19.717174789759730 Change is -0.000000504694399 - Root 10 : 21.638604961967820 Change is -0.000022711313523 - Iteration 4 Dimension 64 NMult 60 NNew 4 + Root 1 : 10.201490543860720 Change is -0.000007619431610 + Root 2 : 12.915757670209820 Change is -0.000025996821225 + Root 3 : 13.330717939561750 Change is -0.000081473624878 + Root 4 : 15.358086533036070 Change is -0.000054445311310 + Root 5 : 16.907528689329830 Change is -0.000003478871684 + Root 6 : 16.907528689334440 Change is -0.000003478871629 + Root 7 : 18.520278121835830 Change is -0.002923633569099 + Root 8 : 19.799302532400500 Change is -0.000000609217102 + Root 9 : 19.799302532407020 Change is -0.000000609217042 + Root 10 : 21.869343296688280 Change is -0.001213027962115 + Iteration 4 Dimension 34 NMult 30 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.132536352716771 - Root 6 not converged, maximum delta is 0.132536352716813 + Root 5 not converged, maximum delta is 0.002353487978371 + Root 6 not converged, maximum delta is 0.002353487978380 Root 7 has converged. - Root 8 not converged, maximum delta is 0.113673581571254 - Root 9 not converged, maximum delta is 0.113673581571275 + Root 8 not converged, maximum delta is 0.002446494927280 + Root 9 not converged, maximum delta is 0.002446494927279 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 9.944579492461592 Change is 0.000000000000289 - Root 2 : 12.791673351376280 Change is 0.000000000000418 - Root 3 : 13.272599721223460 Change is -0.000000479587928 - Root 4 : 15.263783328084960 Change is 0.000000000000036 - Root 5 : 16.826759551266420 Change is -0.000000000009483 - Root 6 : 16.826759551268650 Change is -0.000000000007544 - Root 7 : 18.382726657195860 Change is 0.000000000000060 - Root 8 : 19.717174788188440 Change is -0.000000001566431 - Root 9 : 19.717174788193020 Change is -0.000000001566712 - Root 10 : 21.638604961968080 Change is 0.000000000000260 + Root 1 : 10.201490543383540 Change is -0.000000000477183 + Root 2 : 12.915757595723140 Change is -0.000000074486685 + Root 3 : 13.330717939561740 Change is -0.000000000000002 + Root 4 : 15.358086533036160 Change is 0.000000000000085 + Root 5 : 16.907528686821420 Change is -0.000000002508410 + Root 6 : 16.907528686826030 Change is -0.000000002508413 + Root 7 : 18.520270138846010 Change is -0.000007982989818 + Root 8 : 19.799302532399860 Change is -0.000000000000647 + Root 9 : 19.799302532406310 Change is -0.000000000000713 + Root 10 : 21.869338547560720 Change is -0.000004749127564 + Convergence on energies, max DE= 7.98D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.011 Y2= 0.011 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.1556 1.3355 0.4185 + 2 0.0000 0.0000 1.2211 1.4910 0.4718 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 1.1451 -0.0715 0.0000 1.3165 0.6359 - 9 -0.0715 -1.1451 0.0000 1.3165 0.6359 - 10 0.0000 0.0000 0.6465 0.4180 0.2216 + 8 1.1628 0.2798 0.0000 1.4304 0.6939 + 9 -0.2798 1.1628 0.0000 1.4304 0.6939 + 10 0.0000 0.0000 0.7588 0.5757 0.3085 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5394 0.2909 0.4126 + 2 0.0000 0.0000 -0.4842 0.2344 0.3292 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7539 0.0471 0.0000 0.5706 0.5250 - 9 0.0471 0.7539 0.0000 0.5706 0.5250 - 10 0.0000 0.0000 -0.5184 0.2687 0.2253 + 8 -0.6968 -0.1676 0.0000 0.5136 0.4706 + 9 0.1676 -0.6968 0.0000 0.5136 0.4706 + 10 0.0000 0.0000 -0.4742 0.2249 0.1866 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -6910,21 +6906,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 -0.0334 -0.5343 0.0000 - 9 -0.5343 0.0334 0.0000 + 8 0.1188 -0.4938 0.0000 + 9 0.4938 0.1188 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7644 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6862 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7245 -0.7245 -0.6535 0.0000 0.0000 0.0000 + 4 -0.6823 -0.6823 -0.5977 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 -0.5343 0.0334 - 9 0.0000 0.0000 0.0000 0.0000 0.0334 0.5343 - 10 0.0000 0.0000 -0.7347 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.4938 -0.1188 + 9 0.0000 0.0000 0.0000 0.0000 0.1188 -0.4938 + 10 0.0000 0.0000 -0.6721 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -6948,93 +6944,95 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 27.0190 -27.0190 0.0000 0.0000 - 9 -27.0190 27.0190 0.0000 0.0000 + 8 -97.6940 97.6940 0.0000 0.0000 + 9 97.6940 -97.6940 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6233 0.6233 0.4155 + 2 0.0000 0.0000 -0.5912 0.5912 0.3941 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.8634 -0.0034 0.0000 0.8667 0.5778 - 9 -0.0034 -0.8634 0.0000 0.8667 0.5778 - 10 0.0000 0.0000 -0.3352 0.3352 0.2234 + 8 -0.8103 -0.0469 0.0000 0.8572 0.5714 + 9 -0.0469 -0.8103 0.0000 0.8572 0.5714 + 10 0.0000 0.0000 -0.3598 0.3598 0.2399 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 9.9446 eV 124.68 nm f=0.0000 =2.000 - 1A -> 2A -0.66954 - 1A -> 6A 0.23312 - 1B -> 2B 0.66954 - 1B -> 6B -0.23312 + Excited State 1: 3.000-?Sym 10.2015 eV 121.54 nm f=0.0000 =2.000 + 1A -> 2A -0.67188 + 1A -> 6A 0.21549 + 1B -> 2B 0.67188 + 1B -> 6B -0.21549 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.805030911456 + Total Energy, E(CIS) = -0.795589603647 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 12.7917 eV 96.93 nm f=0.4185 =0.000 - 1A -> 2A 0.70795 - 1B -> 2B 0.70795 + Excited State 2: 1.000-?Sym 12.9158 eV 95.99 nm f=0.4718 =0.000 + 1A -> 2A 0.70592 + 1B -> 2B 0.70592 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 13.2726 eV 93.41 nm f=0.0000 =2.000 - 1A -> 3A -0.70306 - 1B -> 3B 0.70306 + Excited State 3: 3.000-?Sym 13.3307 eV 93.01 nm f=0.0000 =2.000 + 1A -> 3A -0.70284 + 1B -> 3B 0.70284 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 15.2638 eV 81.23 nm f=0.0000 =0.000 - 1A -> 3A 0.70767 - 1B -> 3B 0.70767 + Excited State 4: 1.000-?Sym 15.3581 eV 80.73 nm f=0.0000 =0.000 + 1A -> 3A 0.70667 + 1B -> 3B 0.70667 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 16.8268 eV 73.68 nm f=0.0000 =2.000 - 1A -> 4A 0.29586 - 1A -> 5A 0.64096 - 1B -> 4B -0.66779 - 1B -> 5B 0.22897 + Excited State 5: 3.000-?Sym 16.9075 eV 73.33 nm f=0.0000 =2.000 + 1A -> 4A 0.11650 + 1A -> 5A -0.69569 + 1B -> 4B 0.42244 + 1B -> 5B -0.56489 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 16.8268 eV 73.68 nm f=0.0000 =2.000 - 1A -> 4A 0.64096 - 1A -> 5A -0.29586 - 1B -> 4B -0.22897 - 1B -> 5B -0.66779 + Excited State 6: 3.000-?Sym 16.9075 eV 73.33 nm f=0.0000 =2.000 + 1A -> 4A 0.69569 + 1A -> 5A 0.11650 + 1B -> 4B -0.56489 + 1B -> 5B -0.42244 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 18.3827 eV 67.45 nm f=0.0000 =2.000 - 1A -> 2A -0.23313 - 1A -> 6A -0.66320 - 1B -> 2B 0.23313 - 1B -> 6B 0.66320 + Excited State 7: 3.000-?Sym 18.5203 eV 66.95 nm f=0.0000 =2.000 + 1A -> 2A -0.21967 + 1A -> 6A -0.66682 + 1B -> 2B 0.21967 + 1B -> 6B 0.66682 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 19.7172 eV 62.88 nm f=0.6359 =0.000 - 1A -> 5A 0.70511 - 1B -> 4B 0.55169 - 1B -> 5B -0.44329 + Excited State 8: 1.000-?Sym 19.7993 eV 62.62 nm f=0.6939 =0.000 + 1A -> 4A 0.26513 + 1A -> 5A 0.65548 + 1B -> 4B 0.65705 + 1B -> 5B -0.26121 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 19.7172 eV 62.88 nm f=0.6359 =0.000 - 1A -> 4A -0.70511 - 1B -> 4B -0.44329 - 1B -> 5B -0.55169 + Excited State 9: 1.000-?Sym 19.7993 eV 62.62 nm f=0.6939 =0.000 + 1A -> 4A 0.65548 + 1A -> 5A -0.26513 + 1B -> 4B 0.26121 + 1B -> 5B 0.65705 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 21.6386 eV 57.30 nm f=0.2216 =0.000 - 1A -> 6A -0.70850 - 1B -> 6B -0.70850 + Excited State 10: 1.000-?Sym 21.8693 eV 56.69 nm f=0.3085 =0.000 + 1A -> 6A -0.70609 + 1B -> 6B -0.70609 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 8.4 + Leave Link 914 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 6 1.511781 - Leave Link 108 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -7057,7 +7055,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884 - Leave Link 202 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -7071,7 +7069,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -7082,14 +7080,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:37:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -7106,7 +7104,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.18395429093601 - Leave Link 401 at Mon Jan 11 09:37:24 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -7208,7 +7206,7 @@ KE= 1.083211082751D+00 PE=-3.513750118670D+00 EE= 6.009297940618D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:37:25 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:59:12 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -7220,10 +7218,10 @@ **** Warning!!: The largest beta MO coefficient is 0.81809454D+02 - Leave Link 801 at Mon Jan 11 09:37:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -7235,145 +7233,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 9.202034599781287 - Root 2 : 12.377513718237560 - Root 3 : 13.043470765806980 - Root 4 : 15.037927607311410 - Root 5 : 16.482543811327380 - Root 6 : 16.482543811331400 - Root 7 : 17.856060622944420 - Root 8 : 19.375714998767760 - Root 9 : 19.375714998775700 - Root 10 : 21.091516679077770 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001941175780461 - Root 2 not converged, maximum delta is 0.003869994419630 - Root 3 not converged, maximum delta is 0.003797805551276 - Root 4 not converged, maximum delta is 0.003490026751292 - Root 5 not converged, maximum delta is 0.209803231968811 - Root 6 not converged, maximum delta is 0.209803231968848 - Root 7 not converged, maximum delta is 0.015326583474878 - Root 8 has converged. - Root 9 has converged. - Root 10 not converged, maximum delta is 0.013820028913632 + Root 1 : 9.511144363781751 + Root 2 : 12.538861776981900 + Root 3 : 13.102166961968570 + Root 4 : 15.131874678072350 + Root 5 : 16.563649873446530 + Root 6 : 16.563649873450280 + Root 7 : 18.138035930136760 + Root 8 : 19.458270207113230 + Root 9 : 19.458270207119880 + Root 10 : 21.836296454816140 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.005196509140133 + Root 2 not converged, maximum delta is 0.010784969243062 + Root 3 not converged, maximum delta is 0.006022140101740 + Root 4 not converged, maximum delta is 0.004644912642266 + Root 5 not converged, maximum delta is 0.001344994388099 + Root 6 not converged, maximum delta is 0.001344994388090 + Root 7 not converged, maximum delta is 0.037342636017343 + Root 8 not converged, maximum delta is 0.002254210479269 + Root 9 not converged, maximum delta is 0.002254210479271 + Root 10 not converged, maximum delta is 0.074259776378077 Excitation Energies [eV] at current iteration: - Root 1 : 9.200647542839961 Change is -0.001387056941326 - Root 2 : 12.367119810541880 Change is -0.010393907695678 - Root 3 : 13.037733146545480 Change is -0.005737619261507 - Root 4 : 15.028089940313280 Change is -0.009837666998131 - Root 5 : 16.482361109537710 Change is -0.000182701789665 - Root 6 : 16.482361109540740 Change is -0.000182701790662 - Root 7 : 17.759392170899330 Change is -0.096668452045089 - Root 8 : 19.375432539395750 Change is -0.000282459372005 - Root 9 : 19.375432539403720 Change is -0.000282459371981 - Root 10 : 20.966407693804200 Change is -0.125108985273571 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001072260765740 - Root 4 has converged. - Root 5 not converged, maximum delta is 0.057603584653498 - Root 6 not converged, maximum delta is 0.057603584653480 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.231650754835747 - Root 9 not converged, maximum delta is 0.231650754835814 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : 9.200646600616002 Change is -0.000000942223958 - Root 2 : 12.367117098774890 Change is -0.000002711766991 - Root 3 : 13.037666984814590 Change is -0.000066161730884 - Root 4 : 15.028055918997080 Change is -0.000034021316195 - Root 5 : 16.482360700439100 Change is -0.000000409098614 - Root 6 : 16.482360700441580 Change is -0.000000409099155 - Root 7 : 17.759308545739340 Change is -0.000083625159991 - Root 8 : 19.375432350165330 Change is -0.000000189230427 - Root 9 : 19.375432350171520 Change is -0.000000189232197 - Root 10 : 20.966356023425270 Change is -0.000051670378929 - Iteration 4 Dimension 64 NMult 56 NNew 8 - CISAX will form 8 AO SS matrices at one time. - NMat= 8 NSing= 8 JSym2X= 0. + Root 1 : 9.506998775266984 Change is -0.004145588514767 + Root 2 : 12.513684818645630 Change is -0.025176958336274 + Root 3 : 13.094730515455110 Change is -0.007436446513461 + Root 4 : 15.121710589964370 Change is -0.010164088107977 + Root 5 : 16.563155070513710 Change is -0.000494802932830 + Root 6 : 16.563155070517440 Change is -0.000494802932836 + Root 7 : 17.898756348747040 Change is -0.239279581389721 + Root 8 : 19.457888800031570 Change is -0.000381407081668 + Root 9 : 19.457888800038210 Change is -0.000381407081671 + Root 10 : 21.218362501511460 Change is -0.617933953304677 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - New state 5 was old state 6 - Root 5 not converged, maximum delta is 0.547699498170156 - New state 6 was old state 5 - Root 6 not converged, maximum delta is 0.547699498170131 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.003585323973339 + Root 8 not converged, maximum delta is 0.002300385529250 + Root 9 not converged, maximum delta is 0.002300385529252 + Root 10 not converged, maximum delta is 0.003042325594053 + Excitation Energies [eV] at current iteration: + Root 1 : 9.506990456628079 Change is -0.000008318638905 + Root 2 : 12.513663102652030 Change is -0.000021715993597 + Root 3 : 13.094663304351510 Change is -0.000067211103603 + Root 4 : 15.121671819682650 Change is -0.000038770281725 + Root 5 : 16.563151504166410 Change is -0.000003566347296 + Root 6 : 16.563151504170160 Change is -0.000003566347287 + Root 7 : 17.896933250474960 Change is -0.001823098272084 + Root 8 : 19.457888117031690 Change is -0.000000682999873 + Root 9 : 19.457888117038370 Change is -0.000000682999840 + Root 10 : 21.217416425123410 Change is -0.000946076388045 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.003031939550454 + Root 6 not converged, maximum delta is 0.003031939550458 Root 7 has converged. - Root 8 not converged, maximum delta is 0.028576116907176 - Root 9 not converged, maximum delta is 0.028576116907107 + Root 8 not converged, maximum delta is 0.002474019683233 + Root 9 not converged, maximum delta is 0.002474019683235 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 9.200646600616002 Change is 0.000000000000000 - Root 2 : 12.367117098774500 Change is -0.000000000000385 - Root 3 : 13.037666608952600 Change is -0.000000375861988 - Root 4 : 15.028055918997050 Change is -0.000000000000033 - Root 5 : 16.482360699539760 Change is -0.000000000901820 - Root 6 : 16.482360699542240 Change is -0.000000000896856 - Root 7 : 17.759308545739340 Change is 0.000000000000000 - Root 8 : 19.375431681750410 Change is -0.000000668414912 - Root 9 : 19.375431681755890 Change is -0.000000668415628 - Root 10 : 20.966356023425290 Change is 0.000000000000024 + Root 1 : 9.506990456263948 Change is -0.000000000364131 + Root 2 : 12.513663031180440 Change is -0.000000071471588 + Root 3 : 13.094663304351490 Change is -0.000000000000017 + Root 4 : 15.121671819682650 Change is 0.000000000000000 + Root 5 : 16.563151504166410 Change is 0.000000000000003 + Root 6 : 16.563151504170140 Change is -0.000000000000012 + Root 7 : 17.896927663220520 Change is -0.000005587254435 + Root 8 : 19.457888117031700 Change is 0.000000000000012 + Root 9 : 19.457888117038390 Change is 0.000000000000021 + Root 10 : 21.217410691612530 Change is -0.000005733510883 + Convergence on energies, max DE= 5.73D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.014 Y2= 0.014 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.005 Y2= 0.005 X2-Y2-1=-1.44D-15 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.006 Y2= 0.006 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.2075 1.4580 0.4418 + 2 0.0000 0.0000 1.2824 1.6444 0.5041 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.8760 0.7714 0.0000 1.3625 0.6468 - 9 0.7714 -0.8760 0.0000 1.3625 0.6468 - 10 0.0000 0.0000 0.6294 0.3962 0.2035 + 8 1.1693 0.3387 0.0000 1.4820 0.7065 + 9 -0.3387 1.1693 0.0000 1.4820 0.7065 + 10 0.0000 0.0000 0.7553 0.5705 0.2966 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5446 0.2966 0.4351 + 2 0.0000 0.0000 -0.4855 0.2357 0.3417 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.5637 -0.4963 0.0000 0.5641 0.5281 - 9 -0.4963 0.5637 0.0000 0.5641 0.5281 - 10 0.0000 0.0000 -0.4898 0.2399 0.2076 + 8 -0.6844 -0.1983 0.0000 0.5077 0.4734 + 9 0.1983 -0.6844 0.0000 0.5077 0.4734 + 10 0.0000 0.0000 -0.4466 0.1994 0.1705 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -7383,21 +7380,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 0.3752 -0.4261 0.0000 - 9 -0.4261 -0.3752 0.0000 + 8 0.1499 -0.5173 0.0000 + 9 0.5173 0.1499 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8233 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7339 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7389 -0.7389 -0.6652 0.0000 0.0000 0.0000 + 4 -0.6965 -0.6965 -0.6079 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 -0.4261 -0.3752 - 9 0.0000 0.0000 0.0000 0.0000 -0.3752 0.4261 - 10 0.0000 0.0000 -0.7405 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.5173 -0.1499 + 9 0.0000 0.0000 0.0000 0.0000 0.1499 -0.5173 + 10 0.0000 0.0000 -0.6751 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -7421,93 +7418,93 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 -232.4241 232.4241 0.0000 0.0000 - 9 232.4241 -232.4241 0.0000 0.0000 + 8 -123.9280 123.9280 0.0000 0.0000 + 9 123.9280 -123.9280 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6576 0.6576 0.4384 + 2 0.0000 0.0000 -0.6226 0.6226 0.4150 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.4938 -0.3829 0.0000 0.8767 0.5844 - 9 -0.3829 -0.4938 0.0000 0.8767 0.5844 - 10 0.0000 0.0000 -0.3083 0.3083 0.2055 + 8 -0.8003 -0.0672 0.0000 0.8675 0.5783 + 9 -0.0672 -0.8003 0.0000 0.8675 0.5783 + 10 0.0000 0.0000 -0.3373 0.3373 0.2249 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 9.2006 eV 134.76 nm f=0.0000 =2.000 - 1A -> 2A -0.66874 - 1A -> 6A 0.23857 - 1B -> 2B 0.66874 - 1B -> 6B -0.23857 + Excited State 1: 3.000-?Sym 9.5070 eV 130.41 nm f=0.0000 =2.000 + 1A -> 2A -0.67066 + 1A -> 6A 0.21903 + 1B -> 2B 0.67066 + 1B -> 6B -0.21903 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.830020175328 + Total Energy, E(CIS) = -0.818762245293 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 12.3671 eV 100.25 nm f=0.4418 =0.000 - 1A -> 2A 0.70799 - 1B -> 2B 0.70799 + Excited State 2: 1.000-?Sym 12.5137 eV 99.08 nm f=0.5041 =0.000 + 1A -> 2A 0.70529 + 1B -> 2B 0.70529 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 13.0377 eV 95.10 nm f=0.0000 =2.000 - 1A -> 3A -0.70327 - 1B -> 3B 0.70327 + Excited State 3: 3.000-?Sym 13.0947 eV 94.68 nm f=0.0000 =2.000 + 1A -> 3A -0.70304 + 1B -> 3B 0.70304 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 15.0281 eV 82.50 nm f=0.0000 =0.000 - 1A -> 3A 0.70769 - 1B -> 3B 0.70769 + Excited State 4: 1.000-?Sym 15.1217 eV 81.99 nm f=0.0000 =0.000 + 1A -> 3A 0.70668 + 1B -> 3B 0.70668 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 16.4824 eV 75.22 nm f=0.0000 =2.000 - 1A -> 4A -0.17179 - 1A -> 5A 0.68486 - 1B -> 4B -0.70159 + Excited State 5: 3.000-?Sym 16.5632 eV 74.86 nm f=0.0000 =2.000 + 1A -> 4A 0.40097 + 1A -> 5A -0.58044 + 1B -> 4B 0.62848 + 1B -> 5B -0.32049 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 16.4824 eV 75.22 nm f=0.0000 =2.000 - 1A -> 4A 0.68486 - 1A -> 5A 0.17179 - 1B -> 5B -0.70159 + Excited State 6: 3.000-?Sym 16.5632 eV 74.86 nm f=0.0000 =2.000 + 1A -> 4A 0.58044 + 1A -> 5A 0.40097 + 1B -> 4B -0.32049 + 1B -> 5B -0.62848 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 17.7593 eV 69.81 nm f=0.0000 =2.000 - 1A -> 2A -0.23761 - 1A -> 6A -0.66191 - 1B -> 2B 0.23761 - 1B -> 6B 0.66191 + Excited State 7: 3.000-?Sym 17.8969 eV 69.28 nm f=0.0000 =2.000 + 1A -> 2A -0.22328 + 1A -> 6A -0.66583 + 1B -> 2B 0.22328 + 1B -> 6B 0.66583 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 19.3754 eV 63.99 nm f=0.6468 =0.000 - 1A -> 4A 0.19933 - 1A -> 5A 0.67909 - 1B -> 4B 0.64667 - 1B -> 5B 0.28760 + Excited State 8: 1.000-?Sym 19.4579 eV 63.72 nm f=0.7065 =0.000 + 1A -> 4A -0.10880 + 1A -> 5A 0.69865 + 1B -> 4B 0.70691 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 19.3754 eV 63.99 nm f=0.6468 =0.000 - 1A -> 4A -0.67909 - 1A -> 5A 0.19933 - 1B -> 4B 0.28760 - 1B -> 5B -0.64667 + Excited State 9: 1.000-?Sym 19.4579 eV 63.72 nm f=0.7065 =0.000 + 1A -> 4A 0.69865 + 1A -> 5A 0.10880 + 1B -> 5B 0.70691 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 20.9664 eV 59.13 nm f=0.2035 =0.000 - 1A -> 6A -0.70843 - 1B -> 6B -0.70843 + Excited State 10: 1.000-?Sym 21.2174 eV 58.44 nm f=0.2966 =0.000 + 1A -> 6A -0.70549 + 1B -> 6B -0.70549 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:37:34 2021, MaxMem= 33554432 cpu: 8.5 + Leave Link 914 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 7 1.606267 - Leave Link 108 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -7530,7 +7527,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1388.1110042 1388.1110042 - Leave Link 202 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -7544,7 +7541,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -7555,14 +7552,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -7579,7 +7576,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.17740067130795 - Leave Link 401 at Mon Jan 11 09:37:35 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -7681,7 +7678,7 @@ KE= 1.041781442497D+00 PE=-3.412623987371D+00 EE= 5.848233946980D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:37:37 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:59:20 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -7693,10 +7690,10 @@ **** Warning!!: The largest beta MO coefficient is 0.68703114D+02 - Leave Link 801 at Mon Jan 11 09:37:37 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -7708,145 +7705,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 8.465572621817849 - Root 2 : 11.966776823209010 - Root 3 : 12.826028487638950 - Root 4 : 14.815768848137280 - Root 5 : 16.166863420878320 - Root 6 : 16.166863420885200 - Root 7 : 17.259422238695120 - Root 8 : 19.057695599291990 - Root 9 : 19.057695599303360 - Root 10 : 20.425581002138970 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001802808779092 - Root 2 not converged, maximum delta is 0.003363935647694 - Root 3 not converged, maximum delta is 0.003866565561684 - Root 4 not converged, maximum delta is 0.002933402529439 - Root 5 not converged, maximum delta is 0.133387769449143 - Root 6 not converged, maximum delta is 0.133387769449102 - Root 7 not converged, maximum delta is 0.013649682716220 - Root 8 not converged, maximum delta is 0.185556162613085 - Root 9 not converged, maximum delta is 0.185556162613041 - Root 10 not converged, maximum delta is 0.012839445273358 + Root 1 : 8.830798925952180 + Root 2 : 12.145809754624750 + Root 3 : 12.884152816512500 + Root 4 : 14.909115000710350 + Root 5 : 16.247683768425540 + Root 6 : 16.247683768431950 + Root 7 : 17.477221714778190 + Root 8 : 19.140336048125560 + Root 9 : 19.140336048137470 + Root 10 : 20.976318322803880 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.005779586385257 + Root 2 not converged, maximum delta is 0.006437859614945 + Root 3 not converged, maximum delta is 0.005938027869209 + Root 4 not converged, maximum delta is 0.004652475412062 + Root 5 not converged, maximum delta is 0.001568485228938 + Root 6 not converged, maximum delta is 0.001568485228810 + Root 7 not converged, maximum delta is 0.026237334580046 + Root 8 not converged, maximum delta is 0.001340582764721 + Root 9 not converged, maximum delta is 0.001340582764658 + Root 10 not converged, maximum delta is 0.053332677204953 Excitation Energies [eV] at current iteration: - Root 1 : 8.464501334469134 Change is -0.001071287348715 - Root 2 : 11.958735172282080 Change is -0.008041650926931 - Root 3 : 12.822372305486890 Change is -0.003656182152063 - Root 4 : 14.809643822070440 Change is -0.006125026066834 - Root 5 : 16.166580506940340 Change is -0.000282913937978 - Root 6 : 16.166580506946710 Change is -0.000282913938497 - Root 7 : 17.189838804319270 Change is -0.069583434375855 - Root 8 : 19.057172643048180 Change is -0.000522956243809 - Root 9 : 19.057172643057500 Change is -0.000522956245860 - Root 10 : 20.327359959381530 Change is -0.098221042757441 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 8.826629696572692 Change is -0.004169229379490 + Root 2 : 12.130991007927970 Change is -0.014818746696777 + Root 3 : 12.878241067774420 Change is -0.005911748738082 + Root 4 : 14.902375452573350 Change is -0.006739548137000 + Root 5 : 16.247162042422780 Change is -0.000521726002762 + Root 6 : 16.247162042429230 Change is -0.000521726002726 + Root 7 : 17.327271849578940 Change is -0.149949865199249 + Root 8 : 19.139653580342120 Change is -0.000682467783441 + Root 9 : 19.139653580354030 Change is -0.000682467783450 + Root 10 : 20.598995332840410 Change is -0.377322989963468 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.333093735747260 - Root 6 not converged, maximum delta is 0.333093735747203 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.184585362246227 - Root 9 not converged, maximum delta is 0.184585362246185 - Root 10 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.002926537242369 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002969871221857 Excitation Energies [eV] at current iteration: - Root 1 : 8.464500450165410 Change is -0.000000884303724 - Root 2 : 11.958731439018750 Change is -0.000003733263331 - Root 3 : 12.822322779247130 Change is -0.000049526239753 - Root 4 : 14.809618894755540 Change is -0.000024927314898 - Root 5 : 16.166580370720040 Change is -0.000000136220304 - Root 6 : 16.166580370721910 Change is -0.000000136224793 - Root 7 : 17.189769121178530 Change is -0.000069683140743 - Root 8 : 19.057171838992680 Change is -0.000000804055497 - Root 9 : 19.057171839003680 Change is -0.000000804053820 - Root 10 : 20.327274917845970 Change is -0.000085041535568 - Iteration 4 Dimension 62 NMult 60 NNew 2 + Root 1 : 8.826622302268232 Change is -0.000007394304459 + Root 2 : 12.130975888554610 Change is -0.000015119373366 + Root 3 : 12.878185883555420 Change is -0.000055184219005 + Root 4 : 14.902348955605730 Change is -0.000026496967613 + Root 5 : 16.247158332820590 Change is -0.000003709602187 + Root 6 : 16.247158332827030 Change is -0.000003709602199 + Root 7 : 17.326365905761630 Change is -0.000905943817310 + Root 8 : 19.139652547373360 Change is -0.000001032968757 + Root 9 : 19.139652547385210 Change is -0.000001032968811 + Root 10 : 20.598342092773810 Change is -0.000653240066608 + Iteration 4 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - New state 5 was old state 6 - Root 5 not converged, maximum delta is 0.214882616008311 - New state 6 was old state 5 - Root 6 not converged, maximum delta is 0.214882616008286 + Root 5 not converged, maximum delta is 0.002514556705129 + Root 6 not converged, maximum delta is 0.002514556705130 Root 7 has converged. - Root 8 not converged, maximum delta is 0.023286122517506 - Root 9 not converged, maximum delta is 0.023286122517499 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 8.464500450165371 Change is -0.000000000000038 - Root 2 : 11.958731439018390 Change is -0.000000000000350 - Root 3 : 12.822322779247100 Change is -0.000000000000033 - Root 4 : 14.809618894755940 Change is 0.000000000000396 - Root 5 : 16.166580370567890 Change is -0.000000000154020 - Root 6 : 16.166580370570050 Change is -0.000000000149993 - Root 7 : 17.189769121178510 Change is -0.000000000000015 - Root 8 : 19.057171835073730 Change is -0.000000003918951 - Root 9 : 19.057171835084390 Change is -0.000000003919286 - Root 10 : 20.327274917845810 Change is -0.000000000000160 + Root 1 : 8.826622301956110 Change is -0.000000000312122 + Root 2 : 12.130975838177850 Change is -0.000000050376754 + Root 3 : 12.878185883555380 Change is -0.000000000000033 + Root 4 : 14.902348955605730 Change is -0.000000000000009 + Root 5 : 16.247158332820580 Change is -0.000000000000009 + Root 6 : 16.247158332827020 Change is -0.000000000000006 + Root 7 : 17.326362670931430 Change is -0.000003234830199 + Root 8 : 19.139652547373360 Change is 0.000000000000000 + Root 9 : 19.139652547385260 Change is 0.000000000000051 + Root 10 : 20.598337330566480 Change is -0.000004762207328 + Convergence on energies, max DE= 4.76D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.019 Y2= 0.019 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.006 Y2= 0.006 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.007 Y2= 0.007 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.2589 1.5849 0.4643 + 2 0.0000 0.0000 1.3445 1.8076 0.5372 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 1.0797 0.4909 0.0000 1.4068 0.6568 - 9 0.4909 -1.0797 0.0000 1.4068 0.6568 - 10 0.0000 0.0000 0.6084 0.3701 0.1843 + 8 1.1511 0.4544 0.0000 1.5315 0.7181 + 9 -0.4544 1.1511 0.0000 1.5315 0.7181 + 10 0.0000 0.0000 0.7491 0.5612 0.2832 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5488 0.3012 0.4569 + 2 0.0000 0.0000 -0.4858 0.2360 0.3529 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.6795 -0.3089 0.0000 0.5572 0.5304 - 9 -0.3089 0.6795 0.0000 0.5572 0.5304 - 10 0.0000 0.0000 -0.4599 0.2115 0.1887 + 8 -0.6588 -0.2601 0.0000 0.5017 0.4755 + 9 0.2601 -0.6588 0.0000 0.5017 0.4755 + 10 0.0000 0.0000 -0.4180 0.1747 0.1539 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -7856,21 +7852,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 0.2481 -0.5458 0.0000 - 9 -0.5458 -0.2481 0.0000 + 8 0.2089 -0.5291 0.0000 + 9 0.5291 0.2089 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8816 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7803 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7529 -0.7529 -0.6760 0.0000 0.0000 0.0000 + 4 -0.7103 -0.7103 -0.6172 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 -0.5458 -0.2481 - 9 0.0000 0.0000 0.0000 0.0000 -0.2481 0.5458 - 10 0.0000 0.0000 -0.7387 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.5291 -0.2089 + 9 0.0000 0.0000 0.0000 0.0000 0.2089 -0.5291 + 10 0.0000 0.0000 -0.6714 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -7894,95 +7890,95 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 -189.4525 189.4525 0.0000 0.0000 - 9 189.4525 -189.4525 0.0000 0.0000 + 8 -170.0288 170.0288 0.0000 0.0000 + 9 170.0288 -170.0288 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6909 0.6909 0.4606 + 2 0.0000 0.0000 -0.6531 0.6531 0.4354 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7337 -0.1517 0.0000 0.8854 0.5903 - 9 -0.1517 -0.7337 0.0000 0.8854 0.5903 - 10 0.0000 0.0000 -0.2798 0.2798 0.1865 + 8 -0.7584 -0.1182 0.0000 0.8765 0.5844 + 9 -0.1182 -0.7584 0.0000 0.8765 0.5844 + 10 0.0000 0.0000 -0.3131 0.3131 0.2088 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 8.4645 eV 146.48 nm f=0.0000 =2.000 - 1A -> 2A -0.66904 - 1A -> 6A 0.24196 - 1B -> 2B 0.66904 - 1B -> 6B -0.24196 + Excited State 1: 3.000-?Sym 8.8266 eV 140.47 nm f=0.0000 =2.000 + 1A -> 2A -0.67015 + 1A -> 6A 0.22045 + 1B -> 2B 0.67015 + 1B -> 6B -0.22045 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.852393046937 + Total Energy, E(CIS) = -0.839085313172 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 11.9587 eV 103.68 nm f=0.4643 =0.000 - 1A -> 2A 0.70801 - 1B -> 2B 0.70801 + Excited State 2: 1.000-?Sym 12.1310 eV 102.20 nm f=0.5372 =0.000 + 1A -> 2A 0.70447 + 1B -> 2B 0.70447 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 12.8223 eV 96.69 nm f=0.0000 =2.000 - 1A -> 3A -0.70347 - 1B -> 3B 0.70347 + Excited State 3: 3.000-?Sym 12.8782 eV 96.27 nm f=0.0000 =2.000 + 1A -> 3A -0.70321 + 1B -> 3B 0.70321 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 14.8096 eV 83.72 nm f=0.0000 =0.000 - 1A -> 3A 0.70770 - 1B -> 3B 0.70770 + Excited State 4: 1.000-?Sym 14.9023 eV 83.20 nm f=0.0000 =0.000 + 1A -> 3A 0.70668 + 1B -> 3B 0.70668 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 16.1666 eV 76.69 nm f=0.0000 =2.000 - 1A -> 4A 0.69444 - 1A -> 5A -0.12830 - 1B -> 4B 0.63544 - 1B -> 5B -0.30809 + Excited State 5: 3.000-?Sym 16.2472 eV 76.31 nm f=0.0000 =2.000 + 1A -> 4A -0.64399 + 1A -> 5A -0.28827 + 1B -> 4B -0.34798 + 1B -> 5B 0.61378 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 16.1666 eV 76.69 nm f=0.0000 =2.000 - 1A -> 4A 0.12830 - 1A -> 5A 0.69444 - 1B -> 4B -0.30809 - 1B -> 5B -0.63544 + Excited State 6: 3.000-?Sym 16.2472 eV 76.31 nm f=0.0000 =2.000 + 1A -> 4A -0.28827 + 1A -> 5A 0.64399 + 1B -> 4B -0.61378 + 1B -> 5B -0.34798 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 17.1898 eV 72.13 nm f=0.0000 =2.000 - 1A -> 2A -0.23975 - 1A -> 6A -0.66147 - 1B -> 2B 0.23975 - 1B -> 6B 0.66147 + Excited State 7: 3.000-?Sym 17.3264 eV 71.56 nm f=0.0000 =2.000 + 1A -> 2A -0.22472 + 1A -> 6A -0.66558 + 1B -> 2B 0.22472 + 1B -> 6B 0.66558 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 19.0572 eV 65.06 nm f=0.6568 =0.000 - 1A -> 4A 0.54382 - 1A -> 5A 0.45297 - 1B -> 4B -0.16970 - 1B -> 5B 0.68711 + Excited State 8: 1.000-?Sym 19.1397 eV 64.78 nm f=0.7181 =0.000 + 1A -> 4A 0.56553 + 1A -> 5A 0.42441 + 1B -> 4B -0.20412 + 1B -> 5B 0.67697 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 19.0572 eV 65.06 nm f=0.6568 =0.000 - 1A -> 4A 0.45297 - 1A -> 5A -0.54382 - 1B -> 4B -0.68711 - 1B -> 5B -0.16970 + Excited State 9: 1.000-?Sym 19.1397 eV 64.78 nm f=0.7181 =0.000 + 1A -> 4A -0.42441 + 1A -> 5A 0.56553 + 1B -> 4B 0.67697 + 1B -> 5B 0.20412 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 20.3273 eV 60.99 nm f=0.1843 =0.000 - 1A -> 6A -0.70825 - 1B -> 6B -0.70825 + Excited State 10: 1.000-?Sym 20.5983 eV 60.19 nm f=0.2832 =0.000 + 1A -> 6A -0.70471 + 1B -> 6B -0.70471 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 8.2 + Leave Link 914 at Wed Jan 20 16:59:25 2021, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 8 1.700754 - Leave Link 108 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -8005,7 +8001,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1238.1607414 1238.1607414 - Leave Link 202 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -8019,7 +8015,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -8030,14 +8026,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:37:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -8054,7 +8050,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16965660282540 - Leave Link 401 at Mon Jan 11 09:37:48 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:26 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -8156,7 +8152,7 @@ KE= 1.004703890907D+00 PE=-3.319355927904D+00 EE= 5.695836847371D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:37:49 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:59:27 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -8168,10 +8164,10 @@ **** Warning!!: The largest beta MO coefficient is 0.53790010D+02 - Leave Link 801 at Mon Jan 11 09:37:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -8183,146 +8179,145 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 7.739595972901094 - Root 2 : 11.570353161574510 - Root 3 : 12.627021412452660 - Root 4 : 14.610376559615850 - Root 5 : 15.877569767783080 - Root 6 : 15.877569767788310 - Root 7 : 16.717850773765950 - Root 8 : 18.761164946707390 - Root 9 : 18.761164946721000 - Root 10 : 19.788502738392590 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001770334725498 - Root 2 not converged, maximum delta is 0.002691348510746 - Root 3 not converged, maximum delta is 0.003822067451885 - Root 4 not converged, maximum delta is 0.002812126528641 - Root 5 not converged, maximum delta is 0.498711190586736 - Root 6 not converged, maximum delta is 0.498711190586671 - Root 7 not converged, maximum delta is 0.011509883741501 - Root 8 not converged, maximum delta is 0.026253990276265 - Root 9 not converged, maximum delta is 0.026253990276283 - Root 10 not converged, maximum delta is 0.009784681624559 + Root 1 : 8.167255031668761 + Root 2 : 11.774858582230130 + Root 3 : 12.684418855620190 + Root 4 : 14.703120550000560 + Root 5 : 15.958124797055920 + Root 6 : 15.958124797061680 + Root 7 : 16.896352989409000 + Root 8 : 18.843491355620560 + Root 9 : 18.843491355633790 + Root 10 : 20.234033853624950 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.006018759636917 + Root 2 not converged, maximum delta is 0.004190501923166 + Root 3 not converged, maximum delta is 0.005812432521823 + Root 4 not converged, maximum delta is 0.004539397189747 + Root 5 not converged, maximum delta is 0.001483375060509 + Root 6 not converged, maximum delta is 0.001483375060351 + Root 7 not converged, maximum delta is 0.017803007001201 + Root 8 not converged, maximum delta is 0.001600114694838 + Root 9 not converged, maximum delta is 0.001600114694774 + Root 10 not converged, maximum delta is 0.036873452833156 Excitation Energies [eV] at current iteration: - Root 1 : 7.738704192426987 Change is -0.000891780474107 - Root 2 : 11.565029642631350 Change is -0.005323518943158 - Root 3 : 12.624946489806220 Change is -0.002074922646439 - Root 4 : 14.606916036503080 Change is -0.003460523112775 - Root 5 : 15.877174549817960 Change is -0.000395217965122 - Root 6 : 15.877174549818700 Change is -0.000395217969611 - Root 7 : 16.669711259327550 Change is -0.048139514438404 - Root 8 : 18.760424156301030 Change is -0.000740790406361 - Root 9 : 18.760424156314460 Change is -0.000740790406540 - Root 10 : 19.720775252947470 Change is -0.067727485445127 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 8.163619641485024 Change is -0.003635390183736 + Root 2 : 11.766420042464250 Change is -0.008438539765884 + Root 3 : 12.679671138664970 Change is -0.004747716955223 + Root 4 : 14.698566695501340 Change is -0.004553854499222 + Root 5 : 15.957325232201830 Change is -0.000799564854092 + Root 6 : 15.957325232207610 Change is -0.000799564854077 + Root 7 : 16.804757235609010 Change is -0.091595753799982 + Root 8 : 18.842637834607430 Change is -0.000853521013121 + Root 9 : 18.842637834620690 Change is -0.000853521013109 + Root 10 : 20.011565742561030 Change is -0.222468111063918 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - New state 5 was old state 6 - Root 5 not converged, maximum delta is 0.113126866949570 - New state 6 was old state 5 - Root 6 not converged, maximum delta is 0.113126866949573 - Root 7 not converged, maximum delta is 0.001436439981927 - Root 8 not converged, maximum delta is 0.064710948445326 - Root 9 not converged, maximum delta is 0.064710948445328 - Root 10 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.002206523461840 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002653349955277 Excitation Energies [eV] at current iteration: - Root 1 : 7.738703096856956 Change is -0.000001095570031 - Root 2 : 11.565027195035600 Change is -0.000002447595754 - Root 3 : 12.624904804266110 Change is -0.000041685540113 - Root 4 : 14.606894501338270 Change is -0.000021535164813 - Root 5 : 15.877174347899450 Change is -0.000000201919243 - Root 6 : 15.877174347900620 Change is -0.000000201917337 - Root 7 : 16.669598235111540 Change is -0.000113024216012 - Root 8 : 18.760422888521030 Change is -0.000001267779999 - Root 9 : 18.760422888534720 Change is -0.000001267779748 - Root 10 : 19.720711576232770 Change is -0.000063676714697 - Iteration 4 Dimension 63 NMult 60 NNew 3 - CISAX will form 3 AO SS matrices at one time. - NMat= 3 NSing= 3 JSym2X= 0. - DSYEVD-2 returned Info= 127 IAlg= 4 N= 63 NDim= 63 NE2= 385503 trying DSYEV. + Root 1 : 8.163617667042207 Change is -0.000001974442817 + Root 2 : 11.766410560367050 Change is -0.000009482097198 + Root 3 : 12.679626631737150 Change is -0.000044506927817 + Root 4 : 14.698548460426190 Change is -0.000018235075141 + Root 5 : 15.957321073617800 Change is -0.000004158584031 + Root 6 : 15.957321073623540 Change is -0.000004158584064 + Root 7 : 16.804355257187760 Change is -0.000401978421255 + Root 8 : 18.842636510667790 Change is -0.000001323939645 + Root 9 : 18.842636510681050 Change is -0.000001323939633 + Root 10 : 20.011126280944890 Change is -0.000439461616138 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.532002430666805 - Root 6 not converged, maximum delta is 0.532002430666804 + Root 5 not converged, maximum delta is 0.002345290776839 + Root 6 not converged, maximum delta is 0.002345290776842 Root 7 has converged. - Root 8 not converged, maximum delta is 0.073121758349842 - Root 9 not converged, maximum delta is 0.073121758349813 + Root 8 not converged, maximum delta is 0.002112436323326 + Root 9 not converged, maximum delta is 0.002112436323328 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 7.738703096556877 Change is -0.000000000300078 - Root 2 : 11.565027195035030 Change is -0.000000000000568 - Root 3 : 12.624904804266100 Change is -0.000000000000009 - Root 4 : 14.606894501338200 Change is -0.000000000000066 - Root 5 : 15.877174347782770 Change is -0.000000000116686 - Root 6 : 15.877174347788060 Change is -0.000000000112559 - Root 7 : 16.669598054968630 Change is -0.000000180142902 - Root 8 : 18.760422884257430 Change is -0.000000004263601 - Root 9 : 18.760422884270440 Change is -0.000000004264274 - Root 10 : 19.720711576232450 Change is -0.000000000000326 - Convergence achieved on expansion vectors. + Root 1 : 8.163617666933822 Change is -0.000000000108384 + Root 2 : 11.766410533271930 Change is -0.000000027095122 + Root 3 : 12.679626631737170 Change is 0.000000000000017 + Root 4 : 14.698548460426180 Change is -0.000000000000015 + Root 5 : 15.957321073617780 Change is -0.000000000000018 + Root 6 : 15.957321073623530 Change is -0.000000000000009 + Root 7 : 16.804353440356030 Change is -0.000001816831730 + Root 8 : 18.842636510667830 Change is 0.000000000000039 + Root 9 : 18.842636510681100 Change is 0.000000000000048 + Root 10 : 20.011122996115880 Change is -0.000003284829009 + Convergence on energies, max DE= 3.28D-06. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.024 Y2= 0.024 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.007 Y2= 0.007 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.007 Y2= 0.007 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.3096 1.7151 0.4859 + 2 0.0000 0.0000 1.4072 1.9802 0.5708 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 1.2015 -0.0744 0.0000 1.4493 0.6661 - 9 -0.0744 -1.2015 0.0000 1.4493 0.6661 - 10 0.0000 0.0000 0.5836 0.3406 0.1646 + 8 1.2520 -0.1066 0.0000 1.5789 0.7289 + 9 0.1066 1.2520 0.0000 1.5789 0.7289 + 10 0.0000 0.0000 0.7403 0.5481 0.2687 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5519 0.3046 0.4778 + 2 0.0000 0.0000 -0.4850 0.2352 0.3627 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.7403 0.0458 0.0000 0.5502 0.5320 - 9 0.0458 0.7403 0.0000 0.5502 0.5320 - 10 0.0000 0.0000 -0.4289 0.1840 0.1692 + 8 -0.7014 0.0597 0.0000 0.4955 0.4770 + 9 -0.0597 -0.7014 0.0000 0.4955 0.4770 + 10 0.0000 0.0000 -0.3888 0.1512 0.1370 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -8332,21 +8327,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 -0.0390 -0.6296 0.0000 - 9 -0.6296 0.0390 0.0000 + 8 -0.0508 -0.5964 0.0000 + 9 0.5964 -0.0508 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.9387 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8249 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7665 -0.7665 -0.6859 0.0000 0.0000 0.0000 + 4 -0.7238 -0.7238 -0.6255 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 -0.6296 0.0390 - 9 0.0000 0.0000 0.0000 0.0000 0.0390 0.6296 - 10 0.0000 0.0000 -0.7295 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.5964 0.0508 + 9 0.0000 0.0000 0.0000 0.0000 -0.0508 -0.5964 + 10 0.0000 0.0000 -0.6612 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -8370,91 +8365,91 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 33.1157 -33.1157 0.0000 0.0000 - 9 -33.1157 33.1157 0.0000 0.0000 + 8 44.9562 -44.9562 0.0000 0.0000 + 9 -44.9562 44.9562 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7228 0.7228 0.4819 + 2 0.0000 0.0000 -0.6825 0.6825 0.4550 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.8895 -0.0034 0.0000 0.8930 0.5953 - 9 -0.0034 -0.8895 0.0000 0.8930 0.5953 - 10 0.0000 0.0000 -0.2503 0.2503 0.1669 + 8 -0.8781 -0.0064 0.0000 0.8845 0.5897 + 9 -0.0064 -0.8781 0.0000 0.8845 0.5897 + 10 0.0000 0.0000 -0.2878 0.2878 0.1919 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 7.7387 eV 160.21 nm f=0.0000 =2.000 - 1A -> 2A -0.67052 - 1A -> 4A 0.24340 - 1B -> 2B 0.67052 - 1B -> 4B -0.24340 + Excited State 1: 3.000-?Sym 8.1636 eV 151.87 nm f=0.0000 =2.000 + 1A -> 2A -0.67034 + 1A -> 4A 0.21983 + 1B -> 2B 0.67034 + 1B -> 4B -0.21983 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.872701557800 + Total Energy, E(CIS) = -0.857086233988 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 11.5650 eV 107.21 nm f=0.4859 =0.000 - 1A -> 2A 0.70802 - 1B -> 2B 0.70802 + Excited State 2: 1.000-?Sym 11.7664 eV 105.37 nm f=0.5708 =0.000 + 1A -> 2A 0.70348 + 1B -> 2B 0.70348 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 12.6249 eV 98.21 nm f=0.0000 =2.000 - 1A -> 3A -0.70364 - 1B -> 3B 0.70364 + Excited State 3: 3.000-?Sym 12.6796 eV 97.78 nm f=0.0000 =2.000 + 1A -> 3A -0.70337 + 1B -> 3B 0.70337 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 14.6069 eV 84.88 nm f=0.0000 =0.000 - 1A -> 3A 0.70770 - 1B -> 3B 0.70770 + Excited State 4: 1.000-?Sym 14.6985 eV 84.35 nm f=0.0000 =0.000 + 1A -> 3A 0.70668 + 1B -> 3B 0.70668 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 15.8772 eV 78.09 nm f=0.0000 =2.000 - 1A -> 5A 0.70276 - 1B -> 5B 0.23392 - 1B -> 6B -0.66644 + Excited State 5: 3.000-?Sym 15.9573 eV 77.70 nm f=0.0000 =2.000 + 1A -> 5A -0.70562 + 1B -> 5B -0.30529 + 1B -> 6B 0.63620 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 15.8772 eV 78.09 nm f=0.0000 =2.000 - 1A -> 6A 0.70276 - 1B -> 5B -0.66644 - 1B -> 6B -0.23392 + Excited State 6: 3.000-?Sym 15.9573 eV 77.70 nm f=0.0000 =2.000 + 1A -> 6A 0.70562 + 1B -> 5B -0.63620 + 1B -> 6B -0.30529 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 16.6696 eV 74.38 nm f=0.0000 =2.000 - 1A -> 2A -0.23965 - 1A -> 4A -0.66183 - 1B -> 2B 0.23965 - 1B -> 4B 0.66183 + Excited State 7: 3.000-?Sym 16.8044 eV 73.78 nm f=0.0000 =2.000 + 1A -> 2A -0.22406 + 1A -> 4A -0.66604 + 1B -> 2B 0.22406 + 1B -> 4B 0.66604 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 18.7604 eV 66.09 nm f=0.6661 =0.000 - 1A -> 5A 0.70777 - 1B -> 5B -0.30142 - 1B -> 6B 0.64038 + Excited State 8: 1.000-?Sym 18.8426 eV 65.80 nm f=0.7289 =0.000 + 1A -> 5A 0.70685 + 1B -> 5B -0.31582 + 1B -> 6B 0.63263 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 18.7604 eV 66.09 nm f=0.6661 =0.000 - 1A -> 6A -0.70777 - 1B -> 5B -0.64038 - 1B -> 6B -0.30142 + Excited State 9: 1.000-?Sym 18.8426 eV 65.80 nm f=0.7289 =0.000 + 1A -> 6A 0.70685 + 1B -> 5B 0.63263 + 1B -> 6B 0.31582 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 19.7207 eV 62.87 nm f=0.1646 =0.000 - 1A -> 4A -0.70797 - 1B -> 4B -0.70797 + Excited State 10: 1.000-?Sym 20.0111 eV 61.96 nm f=0.2687 =0.000 + 1A -> 4A -0.70375 + 1B -> 4B -0.70375 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:37:58 2021, MaxMem= 33554432 cpu: 8.5 + Leave Link 914 at Wed Jan 20 16:59:34 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 9 1.795240 - Leave Link 108 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -8477,7 +8472,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400 - Leave Link 202 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -8491,7 +8486,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -8502,14 +8497,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -8526,7 +8521,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.16112941912777 - Leave Link 401 at Mon Jan 11 09:37:59 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:35 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -8628,7 +8623,7 @@ KE= 9.714940753042D-01 PE=-3.233198439829D+00 EE= 5.551470170101D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:38:01 2021, MaxMem= 33554432 cpu: 1.0 + Leave Link 502 at Wed Jan 20 16:59:37 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -8640,10 +8635,10 @@ **** Warning!!: The largest beta MO coefficient is 0.41570939D+02 - Leave Link 801 at Mon Jan 11 09:38:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -8655,145 +8650,145 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 7.025775010929017 - Root 2 : 11.188632255564450 - Root 3 : 12.445448862268520 - Root 4 : 14.421090381075810 - Root 5 : 15.612468525742060 - Root 6 : 15.612468525749870 - Root 7 : 16.231691090922090 - Root 8 : 18.484217640923880 - Root 9 : 18.484217640935280 - Root 10 : 19.194692237394850 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001333946619298 - Root 2 not converged, maximum delta is 0.002159722988263 - Root 3 not converged, maximum delta is 0.003836662486916 - Root 4 not converged, maximum delta is 0.002827637075987 - Root 5 not converged, maximum delta is 0.529574662194412 - Root 6 not converged, maximum delta is 0.529574662194388 - Root 7 not converged, maximum delta is 0.008843840951880 - Root 8 not converged, maximum delta is 0.001299272233348 - Root 9 not converged, maximum delta is 0.001299272233107 - Root 10 not converged, maximum delta is 0.007922422250854 + Root 1 : 7.524614970948802 + Root 2 : 11.424410182526610 + Root 3 : 12.501328395448780 + Root 4 : 14.512545948637080 + Root 5 : 15.692351751913490 + Root 6 : 15.692351751920800 + Root 7 : 16.383884467045620 + Root 8 : 18.565968087823560 + Root 9 : 18.565968087835850 + Root 10 : 19.588886247818370 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.005866281145506 + Root 2 not converged, maximum delta is 0.003109400412682 + Root 3 not converged, maximum delta is 0.005660550216471 + Root 4 not converged, maximum delta is 0.004305426689187 + Root 5 not converged, maximum delta is 0.001435374204141 + Root 6 not converged, maximum delta is 0.001435374203894 + Root 7 not converged, maximum delta is 0.012212174940307 + Root 8 not converged, maximum delta is 0.002637934923849 + Root 9 not converged, maximum delta is 0.002637934923854 + Root 10 not converged, maximum delta is 0.025254279426341 Excitation Energies [eV] at current iteration: - Root 1 : 7.025199652449942 Change is -0.000575358479076 - Root 2 : 11.184898323086400 Change is -0.003733932478052 - Root 3 : 12.444127307949400 Change is -0.001321554319117 - Root 4 : 14.418901545827530 Change is -0.002188835248283 - Root 5 : 15.612054567283350 Change is -0.000413958458716 - Root 6 : 15.612054567283720 Change is -0.000413958466154 - Root 7 : 16.195012549310340 Change is -0.036678541611752 - Root 8 : 18.483387675826850 Change is -0.000829965097030 - Root 9 : 18.483387675837700 Change is -0.000829965097577 - Root 10 : 19.147694144273270 Change is -0.046998093121577 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 7.520982926750351 Change is -0.003632044198451 + Root 2 : 11.419043138627500 Change is -0.005367043899113 + Root 3 : 12.497707705215500 Change is -0.003620690233277 + Root 4 : 14.509305507911890 Change is -0.003240440725192 + Root 5 : 15.691572294574630 Change is -0.000779457338860 + Root 6 : 15.691572294581950 Change is -0.000779457338848 + Root 7 : 16.327568997261460 Change is -0.056315469784160 + Root 8 : 18.565058983606360 Change is -0.000909104217205 + Root 9 : 18.565058983618640 Change is -0.000909104217214 + Root 10 : 19.456779678449970 Change is -0.132106569368391 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 806870 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.005693274859832 - Root 6 not converged, maximum delta is 0.005693274859815 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.128791462547445 - Root 9 not converged, maximum delta is 0.128791462547388 - Root 10 has converged. + Root 5 not converged, maximum delta is 0.001568955766831 + Root 6 not converged, maximum delta is 0.001568955766826 + Root 7 not converged, maximum delta is 0.001702458504331 + Root 8 not converged, maximum delta is 0.001465309253523 + Root 9 not converged, maximum delta is 0.001465309253527 + Root 10 not converged, maximum delta is 0.002203525165833 Excitation Energies [eV] at current iteration: - Root 1 : 7.025199232341865 Change is -0.000000420108077 - Root 2 : 11.184896596839880 Change is -0.000001726246526 - Root 3 : 12.444094894753230 Change is -0.000032413196173 - Root 4 : 14.418883191862140 Change is -0.000018353965380 - Root 5 : 15.612054250216440 Change is -0.000000317066910 - Root 6 : 15.612054250216800 Change is -0.000000317066919 - Root 7 : 16.194957920335260 Change is -0.000054628975076 - Root 8 : 18.483386944004530 Change is -0.000000731822318 - Root 9 : 18.483386944014530 Change is -0.000000731823167 - Root 10 : 19.147644111269800 Change is -0.000050033003468 - Iteration 4 Dimension 62 NMult 60 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : 7.520980564418466 Change is -0.000002362331885 + Root 2 : 11.419036755357580 Change is -0.000006383269920 + Root 3 : 12.497675525611630 Change is -0.000032179603871 + Root 4 : 14.509292326403840 Change is -0.000013181508050 + Root 5 : 15.691568222656580 Change is -0.000004071918050 + Root 6 : 15.691568222663900 Change is -0.000004071918053 + Root 7 : 16.327356414497200 Change is -0.000212582764261 + Root 8 : 18.565057971829300 Change is -0.000001011777059 + Root 9 : 18.565057971841530 Change is -0.000001011777111 + Root 10 : 19.456498064575360 Change is -0.000281613874617 + Iteration 4 Dimension 34 NMult 30 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - New state 5 was old state 6 - Root 5 not converged, maximum delta is 0.190070882443492 - New state 6 was old state 5 - Root 6 not converged, maximum delta is 0.190070882443524 + Root 5 not converged, maximum delta is 0.002520138859561 + Root 6 not converged, maximum delta is 0.002520138859562 Root 7 has converged. - Root 8 not converged, maximum delta is 0.249512446545140 - Root 9 not converged, maximum delta is 0.249512446545086 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 7.025199232341912 Change is 0.000000000000047 - Root 2 : 11.184896596839520 Change is -0.000000000000353 - Root 3 : 12.444094894753220 Change is -0.000000000000008 - Root 4 : 14.418883191862110 Change is -0.000000000000033 - Root 5 : 15.612054249438360 Change is -0.000000000778436 - Root 6 : 15.612054249442270 Change is -0.000000000774164 - Root 7 : 16.194957920335270 Change is 0.000000000000009 - Root 8 : 18.483386943808130 Change is -0.000000000196400 - Root 9 : 18.483386943812480 Change is -0.000000000202049 - Root 10 : 19.147644111269590 Change is -0.000000000000214 + Root 1 : 7.520980564271380 Change is -0.000000000147087 + Root 2 : 11.419036740607200 Change is -0.000000014750377 + Root 3 : 12.497675525611620 Change is -0.000000000000006 + Root 4 : 14.509292326403800 Change is -0.000000000000039 + Root 5 : 15.691568220245260 Change is -0.000000002411313 + Root 6 : 15.691568220252560 Change is -0.000000002411340 + Root 7 : 16.327355428325270 Change is -0.000000986171934 + Root 8 : 18.565057971801490 Change is -0.000000000027803 + Root 9 : 18.565057971813700 Change is -0.000000000027821 + Root 10 : 19.456496029539590 Change is -0.000002035035763 + Convergence on energies, max DE= 2.04D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.032 Y2= 0.032 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.009 Y2= 0.009 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.008 Y2= 0.008 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.3592 1.8475 0.5063 + 2 0.0000 0.0000 1.4703 2.1618 0.6048 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.8718 -0.8544 0.0000 1.4900 0.6747 - 9 0.8544 -0.8718 0.0000 1.4900 0.6747 - 10 0.0000 0.0000 0.5554 0.3085 0.1447 + 8 1.2359 0.3109 0.0000 1.6241 0.7387 + 9 -0.3109 1.2359 0.0000 1.6241 0.7387 + 10 0.0000 0.0000 0.7291 0.5316 0.2534 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5538 0.3067 0.4975 + 2 0.0000 0.0000 -0.4832 0.2334 0.3709 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.5263 0.5158 0.0000 0.5430 0.5329 - 9 -0.5158 0.5263 0.0000 0.5430 0.5329 - 10 0.0000 0.0000 -0.3974 0.1579 0.1496 + 8 -0.6783 -0.1706 0.0000 0.4892 0.4781 + 9 0.1706 -0.6783 0.0000 0.4892 0.4781 + 10 0.0000 0.0000 -0.3593 0.1291 0.1203 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -8803,21 +8798,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 -0.4630 0.4724 0.0000 - 9 -0.4724 -0.4630 0.0000 + 8 0.1531 -0.6089 0.0000 + 9 0.6089 0.1531 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.9943 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8674 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7798 -0.7798 -0.6947 0.0000 0.0000 0.0000 + 4 -0.7370 -0.7370 -0.6329 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.4724 0.4630 - 9 0.0000 0.0000 0.0000 0.0000 -0.4630 0.4724 - 10 0.0000 0.0000 -0.7134 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.6089 -0.1531 + 9 0.0000 0.0000 0.0000 0.0000 0.1531 -0.6089 + 10 0.0000 0.0000 -0.6450 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -8841,95 +8836,93 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 -285.4165 285.4165 0.0000 0.0000 - 9 285.4165 -285.4165 0.0000 0.0000 + 8 -133.8482 133.8482 0.0000 0.0000 + 9 133.8482 -133.8482 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7528 0.7528 0.5019 + 2 0.0000 0.0000 -0.7104 0.7104 0.4736 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.4588 -0.4407 0.0000 0.8995 0.5996 - 9 -0.4407 -0.4588 0.0000 0.8995 0.5996 - 10 0.0000 0.0000 -0.2207 0.2207 0.1471 + 8 -0.8384 -0.0530 0.0000 0.8914 0.5943 + 9 -0.0530 -0.8384 0.0000 0.8914 0.5943 + 10 0.0000 0.0000 -0.2619 0.2619 0.1746 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 7.0252 eV 176.48 nm f=0.0000 =2.000 - 1A -> 2A -0.67327 - 1A -> 4A 0.24315 - 1B -> 2B 0.67327 - 1B -> 4B -0.24315 + Excited State 1: 3.000-?Sym 7.5210 eV 164.85 nm f=0.0000 =2.000 + 1A -> 2A -0.67116 + 1A -> 4A 0.21734 + 1B -> 2B 0.67116 + 1B -> 4B -0.21734 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.891357374324 + Total Energy, E(CIS) = -0.873137744831 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 11.1849 eV 110.85 nm f=0.5063 =0.000 - 1A -> 2A 0.70806 - 1B -> 2B 0.70806 + Excited State 2: 1.000-?Sym 11.4190 eV 108.58 nm f=0.6048 =0.000 + 1A -> 2A 0.70232 + 1B -> 2B 0.70232 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 12.4441 eV 99.63 nm f=0.0000 =2.000 - 1A -> 3A -0.70380 - 1B -> 3B 0.70380 + Excited State 3: 3.000-?Sym 12.4977 eV 99.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70352 + 1B -> 3B 0.70352 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 14.4189 eV 85.99 nm f=0.0000 =0.000 - 1A -> 3A 0.70770 - 1B -> 3B 0.70770 + Excited State 4: 1.000-?Sym 14.5093 eV 85.45 nm f=0.0000 =0.000 + 1A -> 3A 0.70668 + 1B -> 3B 0.70668 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 15.6121 eV 79.42 nm f=0.0000 =2.000 - 1A -> 5A 0.67083 - 1A -> 6A 0.22131 - 1B -> 5B -0.51600 - 1B -> 6B -0.48243 + Excited State 5: 3.000-?Sym 15.6916 eV 79.01 nm f=0.0000 =2.000 + 1A -> 5A -0.69195 + 1A -> 6A 0.13881 + 1B -> 5B 0.68631 + 1B -> 6B 0.16443 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 15.6121 eV 79.42 nm f=0.0000 =2.000 - 1A -> 5A -0.22131 - 1A -> 6A 0.67083 - 1B -> 5B 0.48243 - 1B -> 6B -0.51600 + Excited State 6: 3.000-?Sym 15.6916 eV 79.01 nm f=0.0000 =2.000 + 1A -> 5A 0.13881 + 1A -> 6A 0.69195 + 1B -> 5B 0.16443 + 1B -> 6B -0.68631 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 16.1950 eV 76.56 nm f=0.0000 =2.000 - 1A -> 2A -0.23752 - 1A -> 4A -0.66291 - 1B -> 2B 0.23752 - 1B -> 4B 0.66291 + Excited State 7: 3.000-?Sym 16.3274 eV 75.94 nm f=0.0000 =2.000 + 1A -> 2A -0.22151 + 1A -> 4A -0.66713 + 1B -> 2B 0.22151 + 1B -> 4B 0.66713 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 18.4834 eV 67.08 nm f=0.6747 =0.000 - 1A -> 5A -0.63579 - 1A -> 6A -0.31101 - 1B -> 5B -0.44654 - 1B -> 6B -0.54914 + Excited State 8: 1.000-?Sym 18.5651 eV 66.78 nm f=0.7387 =0.000 + 1A -> 5A 0.70515 + 1B -> 5B 0.66196 + 1B -> 6B 0.24854 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 18.4834 eV 67.08 nm f=0.6747 =0.000 - 1A -> 5A 0.31101 - 1A -> 6A -0.63579 - 1B -> 5B 0.54914 - 1B -> 6B -0.44654 + Excited State 9: 1.000-?Sym 18.5651 eV 66.78 nm f=0.7387 =0.000 + 1A -> 6A 0.70515 + 1B -> 5B -0.24854 + 1B -> 6B 0.66196 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 19.1476 eV 64.75 nm f=0.1447 =0.000 - 1A -> 4A -0.70761 - 1B -> 4B -0.70761 + Excited State 10: 1.000-?Sym 19.4565 eV 63.72 nm f=0.2534 =0.000 + 1A -> 4A -0.70264 + 1B -> 4B -0.70264 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 8.2 + Leave Link 914 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 10 1.889726 - Leave Link 108 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -8952,7 +8945,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006 - Leave Link 202 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -8966,7 +8959,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -8977,14 +8970,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -9001,7 +8994,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.15211954595764 - Leave Link 401 at Mon Jan 11 09:38:10 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -9103,7 +9096,7 @@ KE= 9.417342738110D-01 PE=-3.153493621944D+00 EE= 5.414552557660D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:38:12 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:59:46 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -9115,10 +9108,10 @@ **** Warning!!: The largest beta MO coefficient is 0.33281503D+02 - Leave Link 801 at Mon Jan 11 09:38:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -9130,146 +9123,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 9 - New state 9 was old state 8 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 6.325382177373864 - Root 2 : 10.820199965448580 - Root 3 : 12.279702069756430 - Root 4 : 14.246035801679800 - Root 5 : 15.369784400050860 - Root 6 : 15.369784400063220 - Root 7 : 15.788331466345250 - Root 8 : 18.225483630265720 - Root 9 : 18.225483630282180 - Root 10 : 18.645710636424680 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - DSYEVD-2 returned Info= 81 IAlg= 4 N= 40 NDim= 40 NE2= 607168 trying DSYEV. - Root 1 not converged, maximum delta is 0.001125293208512 - Root 2 not converged, maximum delta is 0.001743671703178 - Root 3 not converged, maximum delta is 0.003944186466366 - Root 4 not converged, maximum delta is 0.002778334345717 - Root 5 not converged, maximum delta is 0.010642180579968 - Root 6 not converged, maximum delta is 0.010642180579969 - Root 7 not converged, maximum delta is 0.007929825056478 - Root 8 not converged, maximum delta is 0.008050406887606 - Root 9 not converged, maximum delta is 0.008050406887633 - Root 10 not converged, maximum delta is 0.006875515981760 + Root 1 : 6.904716061847909 + Root 2 : 11.091788282206070 + Root 3 : 12.334296312676410 + Root 4 : 14.336435853756810 + Root 5 : 15.448946105542200 + Root 6 : 15.448946105553830 + Root 7 : 15.927371738975180 + Root 8 : 18.306261836030320 + Root 9 : 18.306261836048160 + Root 10 : 19.015177158533060 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.005534267442254 + Root 2 not converged, maximum delta is 0.002504507061713 + Root 3 not converged, maximum delta is 0.005384253040529 + Root 4 not converged, maximum delta is 0.003962854843740 + Root 5 not converged, maximum delta is 0.001397823467192 + Root 6 not converged, maximum delta is 0.001397823466967 + Root 7 not converged, maximum delta is 0.009162477369421 + Root 8 not converged, maximum delta is 0.001373438394721 + Root 9 not converged, maximum delta is 0.001373438394745 + Root 10 not converged, maximum delta is 0.017263458964804 Excitation Energies [eV] at current iteration: - Root 1 : 6.324912338956466 Change is -0.000469838417398 - Root 2 : 10.817509824292410 Change is -0.002690141156176 - Root 3 : 12.278754052269680 Change is -0.000948017486755 - Root 4 : 14.244759481280710 Change is -0.001276320399086 - Root 5 : 15.369397354451670 Change is -0.000387045599186 - Root 6 : 15.369397354463900 Change is -0.000387045599328 - Root 7 : 15.762267896955850 Change is -0.026063569389399 - Root 8 : 18.224596617703980 Change is -0.000887012561737 - Root 9 : 18.224596617720430 Change is -0.000887012561752 - Root 10 : 18.609208371224910 Change is -0.036502265199778 - Iteration 3 Dimension 60 NMult 40 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 6.901252736840419 Change is -0.003463325007489 + Root 2 : 11.088169688300200 Change is -0.003618593905862 + Root 3 : 12.331199276852230 Change is -0.003097035824177 + Root 4 : 14.333767603126140 Change is -0.002668250630664 + Root 5 : 15.448099181511510 Change is -0.000846924030699 + Root 6 : 15.448099181523140 Change is -0.000846924030689 + Root 7 : 15.892105846742400 Change is -0.035265892232784 + Root 8 : 18.305468677236670 Change is -0.000793158793645 + Root 9 : 18.305468677254530 Change is -0.000793158793630 + Root 10 : 18.935535806024780 Change is -0.079641352508277 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.256976926006296 - Root 6 not converged, maximum delta is 0.256976926006195 - Root 7 not converged, maximum delta is 0.001110732462982 - Root 8 not converged, maximum delta is 0.428635534837697 - Root 9 not converged, maximum delta is 0.428635534837635 - Root 10 has converged. + Root 5 not converged, maximum delta is 0.001488498306824 + Root 6 not converged, maximum delta is 0.001488498306821 + Root 7 not converged, maximum delta is 0.001346735622566 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001802239598269 Excitation Energies [eV] at current iteration: - Root 1 : 6.324911868983293 Change is -0.000000469973174 - Root 2 : 10.817508251963510 Change is -0.000001572328900 - Root 3 : 12.278726709163890 Change is -0.000027343105787 - Root 4 : 14.244738809081990 Change is -0.000020672198723 - Root 5 : 15.369396959968460 Change is -0.000000394483209 - Root 6 : 15.369396959977830 Change is -0.000000394486067 - Root 7 : 15.762204534438490 Change is -0.000063362517363 - Root 8 : 18.224595540775920 Change is -0.000001076928070 - Root 9 : 18.224595540780180 Change is -0.000001076940248 - Root 10 : 18.609156583766480 Change is -0.000051787458425 - Iteration 4 Dimension 63 NMult 60 NNew 3 - CISAX will form 3 AO SS matrices at one time. - NMat= 3 NSing= 3 JSym2X= 0. + Root 1 : 6.901249522897184 Change is -0.000003213943235 + Root 2 : 11.088165695982690 Change is -0.000003992317519 + Root 3 : 12.331173871360130 Change is -0.000025405492101 + Root 4 : 14.333757241816570 Change is -0.000010361309574 + Root 5 : 15.448095363603900 Change is -0.000003817907601 + Root 6 : 15.448095363615480 Change is -0.000003817907658 + Root 7 : 15.891978417679900 Change is -0.000127429062497 + Root 8 : 18.305467939533570 Change is -0.000000737703103 + Root 9 : 18.305467939551390 Change is -0.000000737703137 + Root 10 : 18.935358707452660 Change is -0.000177098572121 + Iteration 4 Dimension 34 NMult 30 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.092706755283758 - Root 6 not converged, maximum delta is 0.092706755283781 + Root 5 not converged, maximum delta is 0.003595177496561 + Root 6 not converged, maximum delta is 0.003595177496560 Root 7 has converged. - Root 8 not converged, maximum delta is 0.082510714977096 - Root 9 not converged, maximum delta is 0.082510714977036 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 6.324911868756162 Change is -0.000000000227130 - Root 2 : 10.817508251963010 Change is -0.000000000000494 - Root 3 : 12.278726709163930 Change is 0.000000000000041 - Root 4 : 14.244738809081870 Change is -0.000000000000121 - Root 5 : 15.369396959168260 Change is -0.000000000800203 - Root 6 : 15.369396959174580 Change is -0.000000000803251 - Root 7 : 15.762204309196730 Change is -0.000000225241759 - Root 8 : 18.224595540720970 Change is -0.000000000054944 - Root 9 : 18.224595540721030 Change is -0.000000000059143 - Root 10 : 18.609156583766360 Change is -0.000000000000124 + Root 1 : 6.901249522819192 Change is -0.000000000077992 + Root 2 : 11.088165688813520 Change is -0.000000007169168 + Root 3 : 12.331173871360110 Change is -0.000000000000020 + Root 4 : 14.333757241816560 Change is -0.000000000000003 + Root 5 : 15.448095360588220 Change is -0.000000003015687 + Root 6 : 15.448095360599820 Change is -0.000000003015660 + Root 7 : 15.891977845517500 Change is -0.000000572162407 + Root 8 : 18.305467939533520 Change is -0.000000000000051 + Root 9 : 18.305467939551410 Change is 0.000000000000012 + Root 10 : 18.935357598175140 Change is -0.000001109277523 + Convergence on energies, max DE= 1.11D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.041 Y2= 0.041 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.011 Y2= 0.011 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.005 Y2= 0.005 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.009 Y2= 0.009 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.4075 1.9811 0.5250 + 2 0.0000 0.0000 1.5336 2.3520 0.6389 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.9879 -0.7436 0.0000 1.5289 0.6827 - 9 0.7436 -0.9879 0.0000 1.5289 0.6827 - 10 0.0000 0.0000 0.5241 0.2746 0.1252 + 8 1.2613 -0.2763 0.0000 1.6672 0.7477 + 9 0.2763 1.2613 0.0000 1.6672 0.7477 + 10 0.0000 0.0000 0.7157 0.5122 0.2376 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5545 0.3075 0.5157 + 2 0.0000 0.0000 -0.4803 0.2306 0.3774 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.5848 0.4402 0.0000 0.5357 0.5332 - 9 -0.4402 0.5848 0.0000 0.5357 0.5332 - 10 0.0000 0.0000 -0.3655 0.1336 0.1302 + 8 -0.6788 0.1487 0.0000 0.4829 0.4786 + 9 -0.1487 -0.6788 0.0000 0.4829 0.4786 + 10 0.0000 0.0000 -0.3298 0.1087 0.1042 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -9279,21 +9270,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 -0.4159 0.5525 0.0000 - 9 -0.5525 -0.4159 0.0000 + 8 -0.1405 -0.6414 0.0000 + 9 0.6414 -0.1405 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0479 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9076 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.7927 -0.7927 -0.7025 0.0000 0.0000 0.0000 + 4 -0.7499 -0.7499 -0.6394 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.5525 0.4159 - 9 0.0000 0.0000 0.0000 0.0000 -0.4159 0.5525 - 10 0.0000 0.0000 -0.6907 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.6414 0.1405 + 9 0.0000 0.0000 0.0000 0.0000 -0.1405 -0.6414 + 10 0.0000 0.0000 -0.6232 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -9317,95 +9308,93 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 -290.5472 290.5472 0.0000 0.0000 - 9 290.5472 -290.5472 0.0000 0.0000 + 8 125.3324 -125.3324 0.0000 0.0000 + 9 -125.3324 125.3324 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7805 0.7805 0.5203 + 2 0.0000 0.0000 -0.7365 0.7365 0.4910 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.5777 -0.3273 0.0000 0.9050 0.6033 - 9 -0.3273 -0.5777 0.0000 0.9050 0.6033 - 10 0.0000 0.0000 -0.1916 0.1916 0.1277 + 8 -0.8562 -0.0411 0.0000 0.8973 0.5982 + 9 -0.0411 -0.8562 0.0000 0.8973 0.5982 + 10 0.0000 0.0000 -0.2360 0.2360 0.1573 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 6.3249 eV 196.03 nm f=0.0000 =2.000 - 1A -> 2A -0.67735 - 1A -> 4A 0.24159 - 1B -> 2B 0.67735 - 1B -> 4B -0.24159 - 1A <- 2A -0.11218 - 1B <- 2B 0.11218 + Excited State 1: 3.000-?Sym 6.9012 eV 179.65 nm f=0.0000 =2.000 + 1A -> 2A -0.67250 + 1A -> 4A 0.21326 + 1B -> 2B 0.67250 + 1B -> 4B -0.21326 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.908690639403 + Total Energy, E(CIS) = -0.887510619415 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 10.8175 eV 114.61 nm f=0.5250 =0.000 - 1A -> 2A 0.70816 - 1B -> 2B 0.70816 + Excited State 2: 1.000-?Sym 11.0882 eV 111.82 nm f=0.6389 =0.000 + 1A -> 2A 0.70103 + 1B -> 2B 0.70103 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 12.2787 eV 100.97 nm f=0.0000 =2.000 - 1A -> 3A -0.70395 - 1B -> 3B 0.70395 + Excited State 3: 3.000-?Sym 12.3312 eV 100.55 nm f=0.0000 =2.000 + 1A -> 3A -0.70366 + 1B -> 3B 0.70366 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 14.2447 eV 87.04 nm f=0.0000 =0.000 - 1A -> 3A 0.70770 - 1B -> 3B 0.70770 + Excited State 4: 1.000-?Sym 14.3338 eV 86.50 nm f=0.0000 =0.000 + 1A -> 3A 0.70667 + 1B -> 3B 0.70667 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 15.3694 eV 80.67 nm f=0.0000 =2.000 - 1A -> 5A -0.58155 - 1A -> 6A 0.40115 - 1B -> 5B 0.70167 + Excited State 5: 3.000-?Sym 15.4481 eV 80.26 nm f=0.0000 =2.000 + 1A -> 5A -0.69872 + 1B -> 5B 0.66418 + 1B -> 6B 0.23883 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 15.3694 eV 80.67 nm f=0.0000 =2.000 - 1A -> 5A 0.40115 - 1A -> 6A 0.58155 - 1B -> 6B -0.70167 + Excited State 6: 3.000-?Sym 15.4481 eV 80.26 nm f=0.0000 =2.000 + 1A -> 6A 0.69872 + 1B -> 5B 0.23883 + 1B -> 6B -0.66418 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 15.7622 eV 78.66 nm f=0.0000 =2.000 - 1A -> 2A -0.23365 - 1A -> 4A -0.66459 - 1B -> 2B 0.23365 - 1B -> 4B 0.66459 + Excited State 7: 3.000-?Sym 15.8920 eV 78.02 nm f=0.0000 =2.000 + 1A -> 2A -0.21733 + 1A -> 4A -0.66873 + 1B -> 2B 0.21733 + 1B -> 4B 0.66873 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 18.2246 eV 68.03 nm f=0.6827 =0.000 - 1A -> 5A -0.56772 - 1A -> 6A -0.42269 - 1B -> 5B -0.30389 - 1B -> 6B -0.63924 + Excited State 8: 1.000-?Sym 18.3055 eV 67.73 nm f=0.7477 =0.000 + 1A -> 5A 0.68990 + 1A -> 6A -0.15493 + 1B -> 5B 0.68219 + 1B -> 6B 0.18596 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 18.2246 eV 68.03 nm f=0.6827 =0.000 - 1A -> 5A 0.42269 - 1A -> 6A -0.56772 - 1B -> 5B 0.63924 - 1B -> 6B -0.30389 + Excited State 9: 1.000-?Sym 18.3055 eV 67.73 nm f=0.7477 =0.000 + 1A -> 5A 0.15493 + 1A -> 6A 0.68990 + 1B -> 5B -0.18596 + 1B -> 6B 0.68219 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 18.6092 eV 66.63 nm f=0.1252 =0.000 - 1A -> 4A -0.70718 - 1B -> 4B -0.70718 + Excited State 10: 1.000-?Sym 18.9354 eV 65.48 nm f=0.2376 =0.000 + 1A -> 4A -0.70139 + 1B -> 4B -0.70139 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:38:20 2021, MaxMem= 33554432 cpu: 8.5 + Leave Link 914 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 11 1.984212 - Leave Link 108 at Mon Jan 11 09:38:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -9428,7 +9417,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 909.6691162 909.6691162 - Leave Link 202 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -9442,7 +9431,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -9453,14 +9442,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 16:59:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 16:59:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -9477,7 +9466,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.14284915564143 - Leave Link 401 at Mon Jan 11 09:38:21 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 16:59:54 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -9579,7 +9568,7 @@ KE= 9.150616942779D-01 PE=-3.079659220463D+00 EE= 5.284552283185D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:38:23 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 16:59:56 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -9591,10 +9580,10 @@ **** Warning!!: The largest beta MO coefficient is 0.27900276D+02 - Leave Link 801 at Mon Jan 11 09:38:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 16:59:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -9606,143 +9595,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 5.637708100735260 - Root 2 : 10.463764044000280 - Root 3 : 12.128562779328020 - Root 4 : 14.084679890939750 - Root 5 : 15.148046526810250 - Root 6 : 15.148046526821140 - Root 7 : 15.385433669634800 - Root 8 : 17.983819257877030 - Root 9 : 17.983819257891370 - Root 10 : 18.124221278136600 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 not converged, maximum delta is 0.001146977894038 - Root 3 not converged, maximum delta is 0.004001360206645 - Root 4 not converged, maximum delta is 0.003018790846096 - Root 5 not converged, maximum delta is 0.542432425495998 - Root 6 not converged, maximum delta is 0.542432425495950 - Root 7 not converged, maximum delta is 0.006891757045335 - Root 8 not converged, maximum delta is 0.503691515605533 - Root 9 not converged, maximum delta is 0.503691515605419 - Root 10 not converged, maximum delta is 0.003889707700427 + Root 1 : 6.309584776798099 + Root 2 : 10.776005399163070 + Root 3 : 12.181808439490320 + Root 4 : 14.173179004472800 + Root 5 : 15.226047041476840 + Root 6 : 15.226047041487010 + Root 7 : 15.516685002690800 + Root 8 : 18.063446087784260 + Root 9 : 18.063446087798040 + Root 10 : 18.496129688928140 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.005116865275518 + Root 2 not converged, maximum delta is 0.002834457061899 + Root 3 not converged, maximum delta is 0.005029034271081 + Root 4 not converged, maximum delta is 0.003577814346406 + Root 5 not converged, maximum delta is 0.001360873194990 + Root 6 not converged, maximum delta is 0.001360873195015 + Root 7 not converged, maximum delta is 0.007173245444819 + Root 8 not converged, maximum delta is 0.001011071172774 + Root 9 not converged, maximum delta is 0.001011071172819 + Root 10 not converged, maximum delta is 0.013665009092527 Excitation Energies [eV] at current iteration: - Root 1 : 5.637367807114994 Change is -0.000340293620267 - Root 2 : 10.462197502276330 Change is -0.001566541723943 - Root 3 : 12.127689043261460 Change is -0.000873736066558 - Root 4 : 14.083567491761020 Change is -0.001112399178736 - Root 5 : 15.147691896667050 Change is -0.000354630143205 - Root 6 : 15.147691896667550 Change is -0.000354630153589 - Root 7 : 15.367520590891690 Change is -0.017913078743115 - Root 8 : 17.982968064862870 Change is -0.000851193014162 - Root 9 : 17.982968064863800 Change is -0.000851193027563 - Root 10 : 18.105360359072230 Change is -0.018860919064375 - Iteration 3 Dimension 58 NMult 40 NNew 18 - CISAX will form 18 AO SS matrices at one time. - NMat= 18 NSing= 18 JSym2X= 0. + Root 1 : 6.306376848972026 Change is -0.003207927826073 + Root 2 : 10.773228342830220 Change is -0.002777056332843 + Root 3 : 12.179012031867140 Change is -0.002796407623177 + Root 4 : 14.171061204174530 Change is -0.002117800298269 + Root 5 : 15.225414787837870 Change is -0.000632253638966 + Root 6 : 15.225414787848110 Change is -0.000632253638900 + Root 7 : 15.494638621624150 Change is -0.022046381066647 + Root 8 : 18.062807756947110 Change is -0.000638330837157 + Root 9 : 18.062807756960910 Change is -0.000638330837130 + Root 10 : 18.447759135284170 Change is -0.048370553643967 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.373063657500327 - Root 6 not converged, maximum delta is 0.373063657500325 - Root 7 has converged. - Root 8 not converged, maximum delta is 0.032325964014038 - Root 9 not converged, maximum delta is 0.032325964014035 - Root 10 has converged. + Root 5 not converged, maximum delta is 0.001858616271770 + Root 6 not converged, maximum delta is 0.001858616271776 + Root 7 not converged, maximum delta is 0.001091238361095 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001470708614933 Excitation Energies [eV] at current iteration: - Root 1 : 5.637367528256612 Change is -0.000000278858381 - Root 2 : 10.462196469874210 Change is -0.000001032402120 - Root 3 : 12.127663130941340 Change is -0.000025912320125 - Root 4 : 14.083551380481460 Change is -0.000016111279554 - Root 5 : 15.147691438796000 Change is -0.000000457871051 - Root 6 : 15.147691438805540 Change is -0.000000457862003 - Root 7 : 15.367480574045260 Change is -0.000040016846431 - Root 8 : 17.982966694713600 Change is -0.000001370149271 - Root 9 : 17.982966694715920 Change is -0.000001370147881 - Root 10 : 18.105326344367550 Change is -0.000034014704676 - Iteration 4 Dimension 60 NMult 58 NNew 2 + Root 1 : 6.306372254805180 Change is -0.000004594166846 + Root 2 : 10.773225768008340 Change is -0.000002574821887 + Root 3 : 12.178989993573010 Change is -0.000022038294133 + Root 4 : 14.171052307332070 Change is -0.000008896842464 + Root 5 : 15.225412016054820 Change is -0.000002771783051 + Root 6 : 15.225412016065000 Change is -0.000002771783112 + Root 7 : 15.494553057071550 Change is -0.000085564552605 + Root 8 : 18.062807149635860 Change is -0.000000607311245 + Root 9 : 18.062807149649570 Change is -0.000000607311336 + Root 10 : 18.447641136068940 Change is -0.000117999215235 + Iteration 4 Dimension 32 NMult 30 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.253155885641387 - Root 6 not converged, maximum delta is 0.253155885641280 + Root 5 has converged. + Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.488548562883719 - Root 9 not converged, maximum delta is 0.488548562883595 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 5.637367528256407 Change is -0.000000000000205 - Root 2 : 10.462196469874610 Change is 0.000000000000393 - Root 3 : 12.127663130941230 Change is -0.000000000000103 - Root 4 : 14.083551380481440 Change is -0.000000000000024 - Root 5 : 15.147691437962620 Change is -0.000000000833380 - Root 6 : 15.147691437967070 Change is -0.000000000838471 - Root 7 : 15.367480574045150 Change is -0.000000000000106 - Root 8 : 17.982966694675480 Change is -0.000000000038120 - Root 9 : 17.982966694690300 Change is -0.000000000025625 - Root 10 : 18.105326344367460 Change is -0.000000000000094 + Root 1 : 6.306372254733158 Change is -0.000000000072022 + Root 2 : 10.773225764035350 Change is -0.000000003972986 + Root 3 : 12.178989993572970 Change is -0.000000000000041 + Root 4 : 14.171052307332070 Change is -0.000000000000006 + Root 5 : 15.225412016054810 Change is -0.000000000000006 + Root 6 : 15.225412016065040 Change is 0.000000000000036 + Root 7 : 15.494552672835110 Change is -0.000000384236439 + Root 8 : 18.062807149635790 Change is -0.000000000000069 + Root 9 : 18.062807149649610 Change is 0.000000000000036 + Root 10 : 18.447640413972860 Change is -0.000000722096075 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.054 Y2= 0.054 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.013 Y2= 0.013 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.010 Y2= 0.010 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.4542 2.1148 0.5421 + 2 0.0000 0.0000 1.5971 2.5507 0.6732 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -1.2481 0.0921 0.0000 1.5661 0.6900 - 9 -0.0921 -1.2481 0.0000 1.5661 0.6900 - 10 0.0000 0.0000 0.4899 0.2400 0.1065 + 8 1.2950 -0.1767 0.0000 1.7082 0.7559 + 9 0.1767 1.2950 0.0000 1.7082 0.7559 + 10 0.0000 0.0000 0.7003 0.4905 0.2217 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5540 0.3069 0.5321 + 2 0.0000 0.0000 -0.4763 0.2269 0.3821 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.7249 -0.0535 0.0000 0.5283 0.5330 - 9 0.0535 0.7249 0.0000 0.5283 0.5330 - 10 0.0000 0.0000 -0.3337 0.1113 0.1116 + 8 -0.6841 0.0933 0.0000 0.4766 0.4787 + 9 -0.0933 -0.6841 0.0000 0.4766 0.4787 + 10 0.0000 0.0000 -0.3005 0.0903 0.0888 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -9752,21 +9742,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 0.0531 0.7192 0.0000 - 9 -0.7192 0.0531 0.0000 + 8 -0.0926 -0.6787 0.0000 + 9 0.6787 -0.0926 0.0000 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0992 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9452 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8052 -0.8052 -0.7096 0.0000 0.0000 0.0000 + 4 -0.7624 -0.7624 -0.6451 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.7192 -0.0531 - 9 0.0000 0.0000 0.0000 0.0000 0.0531 0.7192 - 10 0.0000 0.0000 -0.6621 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0000 0.0000 -0.6787 0.0926 + 9 0.0000 0.0000 0.0000 0.0000 -0.0926 -0.6787 + 10 0.0000 0.0000 -0.5963 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -9790,97 +9780,95 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 46.8642 -46.8642 0.0000 0.0000 - 9 -46.8642 46.8642 0.0000 0.0000 + 8 84.7997 -84.7998 0.0000 0.0000 + 9 -84.7998 84.7997 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8056 0.8056 0.5371 + 2 0.0000 0.0000 -0.7608 0.7608 0.5072 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 -0.9047 -0.0049 0.0000 0.9097 0.6064 - 9 -0.0049 -0.9047 0.0000 0.9097 0.6064 - 10 0.0000 0.0000 -0.1635 0.1635 0.1090 + 8 -0.8858 -0.0165 0.0000 0.9023 0.6015 + 9 -0.0165 -0.8858 0.0000 0.9023 0.6015 + 10 0.0000 0.0000 -0.2105 0.2105 0.1403 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 5.6374 eV 219.93 nm f=0.0000 =2.000 - 1A -> 2A -0.68294 - 1A -> 4A 0.23921 - 1B -> 2B 0.68294 - 1B -> 4B -0.23921 - 1A <- 2A -0.13295 - 1B <- 2B 0.13295 + Excited State 1: 3.000-?Sym 6.3064 eV 196.60 nm f=0.0000 =2.000 + 1A -> 2A -0.67422 + 1A -> 4A 0.20791 + 1B -> 2B 0.67422 + 1B -> 4B -0.20791 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.924994550291 + Total Energy, E(CIS) = -0.900409077905 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 10.4622 eV 118.51 nm f=0.5421 =0.000 - 1A -> 2A 0.70836 - 1B -> 2B 0.70836 + Excited State 2: 1.000-?Sym 10.7732 eV 115.09 nm f=0.6732 =0.000 + 1A -> 2A 0.69966 + 1B -> 2B 0.69966 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 12.1277 eV 102.23 nm f=0.0000 =2.000 - 1A -> 3A -0.70408 - 1B -> 3B 0.70408 + Excited State 3: 3.000-?Sym 12.1790 eV 101.80 nm f=0.0000 =2.000 + 1A -> 3A -0.70378 + 1B -> 3B 0.70378 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 14.0836 eV 88.03 nm f=0.0000 =0.000 - 1A -> 3A 0.70769 - 1B -> 3B 0.70769 + Excited State 4: 1.000-?Sym 14.1711 eV 87.49 nm f=0.0000 =0.000 + 1A -> 3A 0.70666 + 1B -> 3B 0.70666 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 15.1477 eV 81.85 nm f=0.0000 =2.000 - 1A -> 5A 0.66265 - 1A -> 6A 0.24522 - 1B -> 5B -0.40315 - 1B -> 6B -0.58027 + Excited State 5: 3.000-?Sym 15.2254 eV 81.43 nm f=0.0000 =2.000 + 1A -> 5A -0.68763 + 1A -> 6A 0.15948 + 1B -> 5B 0.65520 + 1B -> 6B 0.26265 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 15.1477 eV 81.85 nm f=0.0000 =2.000 - 1A -> 5A -0.24522 - 1A -> 6A 0.66265 - 1B -> 5B 0.58027 - 1B -> 6B -0.40315 + Excited State 6: 3.000-?Sym 15.2254 eV 81.43 nm f=0.0000 =2.000 + 1A -> 5A 0.15948 + 1A -> 6A 0.68763 + 1B -> 5B 0.26265 + 1B -> 6B -0.65520 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 15.3675 eV 80.68 nm f=0.0000 =2.000 - 1A -> 2A -0.22840 - 1A -> 4A -0.66669 - 1B -> 2B 0.22840 - 1B -> 4B 0.66669 + Excited State 7: 3.000-?Sym 15.4946 eV 80.02 nm f=0.0000 =2.000 + 1A -> 2A -0.21186 + 1A -> 4A -0.67071 + 1B -> 2B 0.21186 + 1B -> 4B 0.67071 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 17.9830 eV 68.95 nm f=0.6900 =0.000 - 1A -> 5A -0.69835 - 1A -> 6A 0.11525 - 1B -> 5B -0.63869 - 1B -> 6B -0.30506 + Excited State 8: 1.000-?Sym 18.0628 eV 68.64 nm f=0.7559 =0.000 + 1A -> 5A 0.68919 + 1A -> 6A -0.15807 + 1B -> 5B 0.65567 + 1B -> 6B 0.26469 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 17.9830 eV 68.95 nm f=0.6900 =0.000 - 1A -> 5A -0.11525 - 1A -> 6A -0.69835 - 1B -> 5B 0.30506 - 1B -> 6B -0.63869 + Excited State 9: 1.000-?Sym 18.0628 eV 68.64 nm f=0.7559 =0.000 + 1A -> 5A 0.15807 + 1A -> 6A 0.68919 + 1B -> 5B -0.26469 + 1B -> 6B 0.65567 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 18.1053 eV 68.48 nm f=0.1065 =0.000 - 1A -> 4A -0.70672 - 1B -> 4B -0.70672 + Excited State 10: 1.000-?Sym 18.4476 eV 67.21 nm f=0.2217 =0.000 + 1A -> 4A -0.70005 + 1B -> 4B -0.70005 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 8.1 + Leave Link 914 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 12 2.078699 - Leave Link 108 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -9903,7 +9891,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 828.8514054 828.8514054 - Leave Link 202 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -9917,7 +9905,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:38:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -9928,14 +9916,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -9952,7 +9940,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.13348284168315 - Leave Link 401 at Mon Jan 11 09:38:33 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:03 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -10042,7 +10030,7 @@ KE= 8.911594286841D-01 PE=-3.011177847388D+00 EE= 5.160983358478D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:38:34 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:04 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -10054,10 +10042,10 @@ **** Warning!!: The largest beta MO coefficient is 0.24352059D+02 - Leave Link 801 at Mon Jan 11 09:38:34 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -10069,122 +10057,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 10 - New state 9 was old state 8 - New state 10 was old state 9 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 4.960581705341350 - Root 2 : 10.119580980488900 - Root 3 : 11.990668783520970 - Root 4 : 13.935575802548550 - Root 5 : 14.945978806297710 - Root 6 : 14.945978806310460 - Root 7 : 15.018389603597180 - Root 8 : 17.650136925316250 - Root 9 : 17.758446422127540 - Root 10 : 17.758446422143960 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 not converged, maximum delta is 0.001260665071159 - Root 3 not converged, maximum delta is 0.004072656891846 - Root 4 not converged, maximum delta is 0.003054910910045 - Root 5 not converged, maximum delta is 0.013702212618237 - Root 6 not converged, maximum delta is 0.013702212618276 - Root 7 not converged, maximum delta is 0.005658858448161 - Root 8 not converged, maximum delta is 0.004978523939601 - Root 9 not converged, maximum delta is 0.027206231601725 - Root 10 not converged, maximum delta is 0.027206231601673 + Root 1 : 5.740591424995942 + Root 2 : 10.476000416992130 + Root 3 : 12.042612595254410 + Root 4 : 14.022182223415120 + Root 5 : 15.022845961117120 + Root 6 : 15.022845961129220 + Root 7 : 15.144800801459430 + Root 8 : 17.836988462977590 + Root 9 : 17.836988462994600 + Root 10 : 18.020994040269110 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.004680087316840 + Root 2 not converged, maximum delta is 0.003408917094231 + Root 3 not converged, maximum delta is 0.004637209079646 + Root 4 not converged, maximum delta is 0.003152824188018 + Root 5 not converged, maximum delta is 0.001281904108421 + Root 6 not converged, maximum delta is 0.001281904108289 + Root 7 not converged, maximum delta is 0.005846611746230 + Root 8 not converged, maximum delta is 0.001664578736617 + Root 9 not converged, maximum delta is 0.001664578736544 + Root 10 not converged, maximum delta is 0.010854938037733 Excitation Energies [eV] at current iteration: - Root 1 : 4.960235609779446 Change is -0.000346095561905 - Root 2 : 10.118408349315290 Change is -0.001172631173607 - Root 3 : 11.989776031818330 Change is -0.000892751702636 - Root 4 : 13.934326321258170 Change is -0.001249481290385 - Root 5 : 14.945712846378610 Change is -0.000265959919104 - Root 6 : 14.945712846391940 Change is -0.000265959918518 - Root 7 : 15.006770763631600 Change is -0.011618839965578 - Root 8 : 17.635122511047510 Change is -0.015014414268742 - Root 9 : 17.757756508796260 Change is -0.000689913331284 - Root 10 : 17.757756508812220 Change is -0.000689913331740 - Iteration 3 Dimension 58 NMult 40 NNew 18 - CISAX will form 18 AO SS matrices at one time. - NMat= 18 NSing= 18 JSym2X= 0. + Root 1 : 5.737683828353183 Change is -0.002907596642759 + Root 2 : 10.473701387613600 Change is -0.002299029378532 + Root 3 : 12.039994217835400 Change is -0.002618377419009 + Root 4 : 14.020187580347740 Change is -0.001994643067376 + Root 5 : 15.022316694148170 Change is -0.000529266968948 + Root 6 : 15.022316694160300 Change is -0.000529266968927 + Root 7 : 15.131226762850000 Change is -0.013574038609435 + Root 8 : 17.836356031174230 Change is -0.000632431803354 + Root 9 : 17.836356031191250 Change is -0.000632431803357 + Root 10 : 17.992252828777010 Change is -0.028741211492096 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. - Root 5 not converged, maximum delta is 0.030396612479548 - Root 6 not converged, maximum delta is 0.030396612479382 + Root 5 not converged, maximum delta is 0.001484705716428 + Root 6 not converged, maximum delta is 0.001484705716421 Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.328145558404127 - Root 10 not converged, maximum delta is 0.328145558404232 + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001184624691002 Excitation Energies [eV] at current iteration: - Root 1 : 4.960235415498483 Change is -0.000000194280962 - Root 2 : 10.118407629168490 Change is -0.000000720146803 - Root 3 : 11.989748857099100 Change is -0.000027174719230 - Root 4 : 13.934305804697330 Change is -0.000020516560832 - Root 5 : 14.945712406052970 Change is -0.000000440325637 - Root 6 : 14.945712406066110 Change is -0.000000440325839 - Root 7 : 15.006748254358270 Change is -0.000022509273329 - Root 8 : 17.635093991041770 Change is -0.000028520005742 - Root 9 : 17.757755273745580 Change is -0.000001235050682 - Root 10 : 17.757755273752420 Change is -0.000001235059805 + Root 1 : 5.737677123226438 Change is -0.000006705126746 + Root 2 : 10.473699732203180 Change is -0.000001655410426 + Root 3 : 12.039972570555560 Change is -0.000021647279849 + Root 4 : 14.020178109538330 Change is -0.000009470809414 + Root 5 : 15.022314478980860 Change is -0.000002215167309 + Root 6 : 15.022314478992990 Change is -0.000002215167303 + Root 7 : 15.131167976458100 Change is -0.000058786391892 + Root 8 : 17.836355127841130 Change is -0.000000903333100 + Root 9 : 17.836355127858160 Change is -0.000000903333085 + Root 10 : 17.992176137984920 Change is -0.000076690792093 + Iteration 4 Dimension 31 NMult 30 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + DSYEVD-2 returned Info= 63 IAlg= 4 N= 31 NDim= 31 NE2= 780842 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 has converged. + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 5.737677123226411 Change is -0.000000000000026 + Root 2 : 10.473699730157070 Change is -0.000000002046102 + Root 3 : 12.039972570555550 Change is -0.000000000000003 + Root 4 : 14.020178109538330 Change is 0.000000000000006 + Root 5 : 15.022314478980890 Change is 0.000000000000027 + Root 6 : 15.022314478992970 Change is -0.000000000000021 + Root 7 : 15.131167976458010 Change is -0.000000000000091 + Root 8 : 17.836355127841130 Change is -0.000000000000006 + Root 9 : 17.836355127858140 Change is -0.000000000000021 + Root 10 : 17.992175702318640 Change is -0.000000435666282 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.072 Y2= 0.072 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.015 Y2= 0.015 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.010 Y2= 0.010 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.4992 2.2476 0.5572 + 2 0.0000 0.0000 1.6606 2.7575 0.7076 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.4534 0.2056 0.0888 - 9 -1.1018 -0.6226 0.0000 1.6016 0.6968 - 10 0.6226 -1.1018 0.0000 1.6016 0.6968 + 8 1.3199 -0.0692 0.0000 1.7470 0.7634 + 9 0.0692 1.3199 0.0000 1.7470 0.7634 + 10 0.0000 0.0000 0.6834 0.4670 0.2059 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5522 0.3049 0.5467 + 2 0.0000 0.0000 -0.4714 0.2223 0.3850 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.3021 0.0913 0.0939 - 9 0.6284 0.3551 0.0000 0.5210 0.5323 - 10 -0.3551 0.6284 0.0000 0.5210 0.5323 + 8 -0.6849 0.0359 0.0000 0.4704 0.4785 + 9 -0.0359 -0.6849 0.0000 0.4704 0.4785 + 10 0.0000 0.0000 -0.2717 0.0738 0.0744 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -10194,21 +10204,21 @@ 5 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 - 9 -0.3691 0.6532 0.0000 - 10 -0.6532 -0.3691 0.0000 + 8 -0.0373 -0.7119 0.0000 + 9 0.7119 -0.0373 0.0000 + 10 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.1479 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9800 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8172 -0.8172 -0.7159 0.0000 0.0000 0.0000 + 4 -0.7745 -0.7745 -0.6503 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.6280 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.6532 0.3691 - 10 0.0000 0.0000 0.0000 0.0000 -0.3691 0.6532 + 8 0.0000 0.0000 0.0000 0.0000 -0.7119 0.0373 + 9 0.0000 0.0000 0.0000 0.0000 -0.0373 -0.7119 + 10 0.0000 0.0000 -0.5648 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -10232,97 +10242,99 @@ 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 - 9 -287.5811 287.5811 0.0000 0.0000 - 10 287.5811 -287.5811 0.0000 0.0000 + 8 34.8171 -34.8171 0.0000 0.0000 + 9 -34.8171 34.8171 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8279 0.8279 0.5519 + 2 0.0000 0.0000 -0.7829 0.7829 0.5219 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1370 0.1370 0.0913 - 9 -0.6924 -0.2211 0.0000 0.9135 0.6090 - 10 -0.2211 -0.6924 0.0000 0.9135 0.6090 + 8 -0.9041 -0.0025 0.0000 0.9065 0.6044 + 9 -0.0025 -0.9041 0.0000 0.9065 0.6044 + 10 0.0000 0.0000 -0.1857 0.1857 0.1238 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 4.9602 eV 249.96 nm f=0.0000 =2.000 - 1A -> 2A -0.69040 - 1A -> 4A 0.23658 - 1B -> 2B 0.69040 - 1B -> 4B -0.23658 - 1A <- 2A -0.15813 - 1B <- 2B 0.15813 + Excited State 1: 3.000-?Sym 5.7377 eV 216.09 nm f=0.0000 =2.000 + 1A -> 2A -0.67619 + 1A -> 4A 0.20162 + 1B -> 2B 0.67619 + 1B -> 4B -0.20162 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.940564587897 + Total Energy, E(CIS) = -0.911994129602 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 10.1184 eV 122.53 nm f=0.5572 =0.000 - 1A -> 2A 0.70870 - 1B -> 2B 0.70870 + Excited State 2: 1.000-?Sym 10.4737 eV 118.38 nm f=0.7076 =0.000 + 1A -> 2A 0.69824 + 1A -> 4A 0.10814 + 1B -> 2B 0.69824 + 1B -> 4B 0.10814 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.9897 eV 103.41 nm f=0.0000 =2.000 - 1A -> 3A -0.70420 - 1B -> 3B 0.70420 + Excited State 3: 3.000-?Sym 12.0400 eV 102.98 nm f=0.0000 =2.000 + 1A -> 3A -0.70390 + 1B -> 3B 0.70390 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.9343 eV 88.98 nm f=0.0000 =0.000 - 1A -> 3A 0.70767 - 1B -> 3B 0.70767 + Excited State 4: 1.000-?Sym 14.0202 eV 88.43 nm f=0.0000 =0.000 + 1A -> 3A 0.70665 + 1B -> 3B 0.70665 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 14.9457 eV 82.96 nm f=0.0000 =2.000 - 1A -> 5A 0.25565 - 1A -> 6A 0.65878 - 1B -> 5B -0.65883 - 1B -> 6B -0.25552 + Excited State 5: 3.000-?Sym 15.0223 eV 82.53 nm f=0.0000 =2.000 + 1A -> 5A -0.22957 + 1A -> 6A -0.66758 + 1B -> 5B 0.66763 + 1B -> 6B 0.22943 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.9457 eV 82.96 nm f=0.0000 =2.000 - 1A -> 5A 0.65878 - 1A -> 6A -0.25565 - 1B -> 5B 0.25552 - 1B -> 6B -0.65883 + Excited State 6: 3.000-?Sym 15.0223 eV 82.53 nm f=0.0000 =2.000 + 1A -> 5A 0.66758 + 1A -> 6A -0.22957 + 1B -> 5B 0.22943 + 1B -> 6B -0.66763 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 15.0067 eV 82.62 nm f=0.0000 =2.000 - 1A -> 2A -0.22215 - 1A -> 4A -0.66907 - 1B -> 2B 0.22215 - 1B -> 4B 0.66907 + Excited State 7: 3.000-?Sym 15.1312 eV 81.94 nm f=0.0000 =2.000 + 1A -> 2A -0.20544 + 1A -> 4A -0.67291 + 1B -> 2B 0.20544 + 1B -> 4B 0.67291 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 17.6351 eV 70.31 nm f=0.0888 =0.000 - 1A -> 4A -0.70626 - 1B -> 4B -0.70626 + Excited State 8: 1.000-?Sym 17.8364 eV 69.51 nm f=0.7634 =0.000 + 1A -> 5A 0.25331 + 1A -> 6A 0.66016 + 1B -> 5B 0.66021 + 1B -> 6B 0.25318 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 17.7578 eV 69.82 nm f=0.6968 =0.000 - 1A -> 5A -0.56870 - 1A -> 6A -0.42139 - 1B -> 5B -0.42150 - 1B -> 6B -0.56861 + Excited State 9: 1.000-?Sym 17.8364 eV 69.51 nm f=0.7634 =0.000 + 1A -> 5A 0.66016 + 1A -> 6A -0.25331 + 1B -> 5B -0.25318 + 1B -> 6B 0.66021 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 17.7578 eV 69.82 nm f=0.6968 =0.000 - 1A -> 5A -0.42139 - 1A -> 6A 0.56870 - 1B -> 5B 0.56861 - 1B -> 6B -0.42150 + Excited State 10: 1.000-?Sym 17.9922 eV 68.91 nm f=0.2059 =0.000 + 1A -> 2A 0.10753 + 1A -> 4A -0.69866 + 1B -> 2B 0.10753 + 1B -> 4B -0.69866 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 7.4 + Leave Link 914 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 13 2.173185 - Leave Link 108 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -10345,7 +10357,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 758.3441970 758.3441970 - Leave Link 202 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -10359,7 +10371,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -10370,14 +10382,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:38:42 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -10394,7 +10406,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.12414247492253 - Leave Link 401 at Mon Jan 11 09:38:43 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:11 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -10484,7 +10496,7 @@ KE= 8.697492228652D-01 PE=-2.947588271419D+00 EE= 5.043402538764D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:38:44 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:12 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -10496,10 +10508,10 @@ **** Warning!!: The largest beta MO coefficient is 0.21819192D+02 - Leave Link 801 at Mon Jan 11 09:38:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -10511,122 +10523,125 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 + New state 8 was old state 10 + New state 9 was old state 8 + New state 10 was old state 9 Excitation Energies [eV] at current iteration: - Root 1 : 4.289021880342375 - Root 2 : 9.786347390773937 - Root 3 : 11.864796914754020 - Root 4 : 13.797231513987730 - Root 5 : 14.683430411593330 - Root 6 : 14.762625868975650 - Root 7 : 14.762625868987410 - Root 8 : 17.204852681023840 - Root 9 : 17.549007338303070 - Root 10 : 17.549007338315810 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004165248403447 - Root 4 not converged, maximum delta is 0.003306260064384 - Root 5 not converged, maximum delta is 0.004277899362211 - Root 6 not converged, maximum delta is 0.001598916507740 - Root 7 not converged, maximum delta is 0.001598916507724 - Root 8 not converged, maximum delta is 0.003967285403283 - Root 9 not converged, maximum delta is 0.017633645115081 - Root 10 not converged, maximum delta is 0.017633645115065 + Root 1 : 5.198518477471480 + Root 2 : 10.191101838661250 + Root 3 : 11.915454207435410 + Root 4 : 13.881971728456720 + Root 5 : 14.805872428932730 + Root 6 : 14.838138125896710 + Root 7 : 14.838138125908450 + Root 8 : 17.583377427716940 + Root 9 : 17.626069404886510 + Root 10 : 17.626069404904630 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.004258175808341 + Root 2 not converged, maximum delta is 0.003740049768363 + Root 3 not converged, maximum delta is 0.004258986542097 + Root 4 not converged, maximum delta is 0.002758992046931 + Root 5 not converged, maximum delta is 0.004455350907091 + Root 6 not converged, maximum delta is 0.001742009265368 + Root 7 not converged, maximum delta is 0.001742009265359 + Root 8 not converged, maximum delta is 0.008388781085192 + Root 9 not converged, maximum delta is 0.001433209756083 + Root 10 not converged, maximum delta is 0.001433209756001 Excitation Energies [eV] at current iteration: - Root 1 : 4.288542291396863 Change is -0.000479588945512 - Root 2 : 9.785690212747767 Change is -0.000657178026171 - Root 3 : 11.863852538937650 Change is -0.000944375816370 - Root 4 : 13.795955356390120 Change is -0.001276157597607 - Root 5 : 14.676103057953250 Change is -0.007327353640079 - Root 6 : 14.762439382707270 Change is -0.000186486268384 - Root 7 : 14.762439382718760 Change is -0.000186486268649 - Root 8 : 17.196736888719890 Change is -0.008115792303947 - Root 9 : 17.548429635646640 Change is -0.000577702656426 - Root 10 : 17.548429635659960 Change is -0.000577702655846 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. + Root 1 : 5.195920602992867 Change is -0.002597874478613 + Root 2 : 10.189115193587590 Change is -0.001986645073662 + Root 3 : 11.912985913369770 Change is -0.002468294065640 + Root 4 : 13.880091736380550 Change is -0.001879992076173 + Root 5 : 14.798011941769210 Change is -0.007860487163524 + Root 6 : 14.837804829444280 Change is -0.000333296452426 + Root 7 : 14.837804829456060 Change is -0.000333296452390 + Root 8 : 17.567206913649260 Change is -0.016170514067674 + Root 9 : 17.625604132625050 Change is -0.000465272261459 + Root 10 : 17.625604132643140 Change is -0.000465272261489 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.253088078975253 - Root 7 not converged, maximum delta is 0.253088078975220 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.019239758670231 - Root 10 not converged, maximum delta is 0.019239758670261 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 4.288542076753759 Change is -0.000000214643103 - Root 2 : 9.785689834375370 Change is -0.000000378372396 - Root 3 : 11.863822583646240 Change is -0.000029955291411 - Root 4 : 13.795933995760500 Change is -0.000021360629613 - Root 5 : 14.676085494187290 Change is -0.000017563765956 - Root 6 : 14.762439046170760 Change is -0.000000336536504 - Root 7 : 14.762439046178790 Change is -0.000000336539966 - Root 8 : 17.196714039943100 Change is -0.000022848776795 - Root 9 : 17.548427875618040 Change is -0.000001760028599 - Root 10 : 17.548427875630710 Change is -0.000001760029257 + Root 1 : 5.195914015835153 Change is -0.000006587157714 + Root 2 : 10.189114230179400 Change is -0.000000963408189 + Root 3 : 11.912963692609050 Change is -0.000022220760716 + Root 4 : 13.880080949208920 Change is -0.000010787171627 + Root 5 : 14.797976889845780 Change is -0.000035051923430 + Root 6 : 14.837803336100730 Change is -0.000001493343553 + Root 7 : 14.837803336112390 Change is -0.000001493343662 + Root 8 : 17.567156593296930 Change is -0.000050320352331 + Root 9 : 17.625603443138560 Change is -0.000000689486489 + Root 10 : 17.625603443156640 Change is -0.000000689486501 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.018 Y2= 0.018 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.011 Y2= 0.011 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.5422 2.3785 0.5702 + 2 0.0000 0.0000 1.7239 2.9719 0.7419 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.4150 0.1722 0.0726 - 9 -1.2777 0.0537 0.0000 1.6353 0.7031 - 10 -0.0537 -1.2777 0.0000 1.6353 0.7031 + 8 0.0000 0.0000 0.6652 0.4425 0.1905 + 9 1.3350 0.0381 0.0000 1.7836 0.7702 + 10 -0.0381 1.3350 0.0000 1.7836 0.7702 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5492 0.3017 0.5592 + 2 0.0000 0.0000 -0.4656 0.2168 0.3860 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.2712 0.0735 0.0776 - 9 0.7162 -0.0301 0.0000 0.5138 0.5311 - 10 0.0301 0.7162 0.0000 0.5138 0.5311 + 8 0.0000 0.0000 -0.2437 0.0594 0.0613 + 9 -0.6811 -0.0194 0.0000 0.4643 0.4779 + 10 0.0194 -0.6811 0.0000 0.4643 0.4779 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -10637,20 +10652,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.0327 0.7782 0.0000 - 10 -0.7782 0.0327 0.0000 + 9 0.0211 -0.7401 0.0000 + 10 0.7401 0.0211 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.1936 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0119 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8286 -0.8286 -0.7219 0.0000 0.0000 0.0000 + 4 -0.7861 -0.7861 -0.6550 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.5893 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.7782 -0.0327 - 10 0.0000 0.0000 0.0000 0.0000 0.0327 0.7782 + 8 0.0000 0.0000 -0.5295 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.7401 -0.0211 + 10 0.0000 0.0000 0.0000 0.0000 0.0211 -0.7401 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -10675,98 +10690,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 29.5598 -29.5598 0.0000 0.0000 - 10 -29.5598 29.5598 0.0000 0.0000 + 9 -19.9181 19.9181 0.0000 0.0000 + 10 19.9181 -19.9181 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8471 0.8471 0.5647 + 2 0.0000 0.0000 -0.8027 0.8027 0.5351 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1125 0.1125 0.0750 - 9 -0.9150 -0.0016 0.0000 0.9166 0.6111 - 10 -0.0016 -0.9150 0.0000 0.9166 0.6111 + 8 0.0000 0.0000 -0.1621 0.1621 0.1081 + 9 -0.9093 -0.0007 0.0000 0.9100 0.6067 + 10 -0.0007 -0.9093 0.0000 0.9100 0.6067 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 4.2885 eV 289.11 nm f=0.0000 =2.000 - 1A -> 2A -0.70048 - 1A -> 4A 0.23441 - 1B -> 2B 0.70048 - 1B -> 4B -0.23441 - 1A <- 2A -0.18952 - 1A <- 4A 0.10816 - 1B <- 2B 0.18952 - 1B <- 4B -0.10816 + Excited State 1: 3.000-?Sym 5.1959 eV 238.62 nm f=0.0000 =2.000 + 1A -> 2A -0.67827 + 1A -> 4A 0.19474 + 1B -> 2B 0.67827 + 1B -> 4B -0.19474 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.955743671993 + Total Energy, E(CIS) = -0.922398365347 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 9.7857 eV 126.70 nm f=0.5702 =0.000 - 1A -> 2A 0.70923 - 1B -> 2B 0.70923 + Excited State 2: 1.000-?Sym 10.1891 eV 121.68 nm f=0.7419 =0.000 + 1A -> 2A 0.69683 + 1A -> 4A 0.11685 + 1B -> 2B 0.69683 + 1B -> 4B 0.11685 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.8638 eV 104.51 nm f=0.0000 =2.000 - 1A -> 3A -0.70431 - 1B -> 3B 0.70431 + Excited State 3: 3.000-?Sym 11.9130 eV 104.08 nm f=0.0000 =2.000 + 1A -> 3A -0.70401 + 1B -> 3B 0.70401 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.7959 eV 89.87 nm f=0.0000 =0.000 - 1A -> 3A 0.70766 - 1B -> 3B 0.70766 + Excited State 4: 1.000-?Sym 13.8801 eV 89.33 nm f=0.0000 =0.000 + 1A -> 3A 0.70663 + 1B -> 3B 0.70663 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 14.6761 eV 84.48 nm f=0.0000 =2.000 - 1A -> 2A -0.21524 - 1A -> 4A -0.67157 - 1B -> 2B 0.21524 - 1B -> 4B 0.67157 + Excited State 5: 3.000-?Sym 14.7980 eV 83.78 nm f=0.0000 =2.000 + 1A -> 2A -0.19841 + 1A -> 4A -0.67520 + 1B -> 2B 0.19841 + 1B -> 4B 0.67520 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.7624 eV 83.99 nm f=0.0000 =2.000 - 1A -> 5A -0.34739 - 1A -> 6A 0.61544 - 1B -> 5B -0.65680 - 1B -> 6B 0.26088 + Excited State 6: 3.000-?Sym 14.8378 eV 83.56 nm f=0.0000 =2.000 + 1A -> 5A 0.55342 + 1A -> 6A -0.43838 + 1B -> 5B 0.50926 + 1B -> 6B -0.48898 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.7624 eV 83.99 nm f=0.0000 =2.000 - 1A -> 5A 0.61544 - 1A -> 6A 0.34739 - 1B -> 5B -0.26088 - 1B -> 6B -0.65680 + Excited State 7: 3.000-?Sym 14.8378 eV 83.56 nm f=0.0000 =2.000 + 1A -> 5A 0.43838 + 1A -> 6A 0.55342 + 1B -> 5B -0.48898 + 1B -> 6B -0.50926 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 17.1967 eV 72.10 nm f=0.0726 =0.000 - 1A -> 4A -0.70583 - 1B -> 4B -0.70583 + Excited State 8: 1.000-?Sym 17.5672 eV 70.58 nm f=0.1905 =0.000 + 1A -> 2A 0.11627 + 1A -> 4A -0.69728 + 1B -> 2B 0.11627 + 1B -> 4B -0.69728 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 17.5484 eV 70.65 nm f=0.7031 =0.000 - 1A -> 5A 0.51597 - 1A -> 6A -0.48452 - 1B -> 5B -0.54991 - 1B -> 6B 0.44563 + Excited State 9: 1.000-?Sym 17.6256 eV 70.34 nm f=0.7702 =0.000 + 1A -> 5A -0.48007 + 1A -> 6A 0.51915 + 1B -> 5B 0.57935 + 1B -> 6B -0.40537 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 17.5484 eV 70.65 nm f=0.7031 =0.000 - 1A -> 5A -0.48452 - 1A -> 6A -0.51597 - 1B -> 5B -0.44563 - 1B -> 6B -0.54991 + Excited State 10: 1.000-?Sym 17.6256 eV 70.34 nm f=0.7702 =0.000 + 1A -> 5A 0.51915 + 1A -> 6A 0.48007 + 1B -> 5B 0.40537 + 1B -> 6B 0.57935 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 7.1 + Leave Link 914 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 14 2.267671 - Leave Link 108 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -10789,7 +10804,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 696.4654171 696.4654171 - Leave Link 202 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -10803,7 +10818,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -10814,14 +10829,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:38:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:38:53 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -10838,7 +10853,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.11491807334967 - Leave Link 401 at Mon Jan 11 09:38:53 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -10928,7 +10943,7 @@ KE= 8.505861568175D-01 PE=-2.888479032013D+00 EE= 4.931409057648D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:38:54 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:19 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -10940,10 +10955,10 @@ **** Warning!!: The largest beta MO coefficient is 0.18140272D+02 - Leave Link 801 at Mon Jan 11 09:38:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -10955,145 +10970,119 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 3.613273236036064 - Root 2 : 9.464087052053911 - Root 3 : 11.749755392346820 - Root 4 : 13.668710612079430 - Root 5 : 14.376194875177090 - Root 6 : 14.597110112350260 - Root 7 : 14.597110112361600 - Root 8 : 16.793027451365620 - Root 9 : 17.354952888238650 - Root 10 : 17.354952888253270 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004330404330158 - Root 4 not converged, maximum delta is 0.003591822965725 - Root 5 not converged, maximum delta is 0.003192398161430 - Root 6 not converged, maximum delta is 0.450234972826583 - Root 7 not converged, maximum delta is 0.450234972826457 - Root 8 not converged, maximum delta is 0.002672519453666 - Root 9 not converged, maximum delta is 0.060746577970693 - Root 10 not converged, maximum delta is 0.060746577970667 + Root 1 : 4.683682010941891 + Root 2 : 9.920790596104130 + Root 3 : 11.799196621723700 + Root 4 : 13.751505981977050 + Root 5 : 14.496062413789050 + Root 6 : 14.671251011179380 + Root 7 : 14.671251011188830 + Root 8 : 17.179253375447520 + Root 9 : 17.430407710150040 + Root 10 : 17.430407710163490 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.003858192184661 + Root 2 not converged, maximum delta is 0.003892923415567 + Root 3 not converged, maximum delta is 0.003898395297919 + Root 4 not converged, maximum delta is 0.002684239607305 + Root 5 not converged, maximum delta is 0.003176840673175 + Root 6 not converged, maximum delta is 0.001035664887625 + Root 7 not converged, maximum delta is 0.001035664887675 + Root 8 not converged, maximum delta is 0.006305986626133 + Root 9 not converged, maximum delta is 0.001215453444779 + Root 10 not converged, maximum delta is 0.001215453444734 Excitation Energies [eV] at current iteration: - Root 1 : 3.612975694798902 Change is -0.000297541237161 - Root 2 : 9.463689622320622 Change is -0.000397429733288 - Root 3 : 11.748790300465580 Change is -0.000965091881240 - Root 4 : 13.667411969782450 Change is -0.001298642296983 - Root 5 : 14.371987663914710 Change is -0.004207211262387 - Root 6 : 14.596948733625710 Change is -0.000161378724547 - Root 7 : 14.596948733629710 Change is -0.000161378731894 - Root 8 : 16.788295569619710 Change is -0.004731881745910 - Root 9 : 17.354506066710270 Change is -0.000446821528379 - Root 10 : 17.354506066724580 Change is -0.000446821528687 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + Root 1 : 4.681335662309499 Change is -0.002346348632392 + Root 2 : 9.919045119010924 Change is -0.001745477093206 + Root 3 : 11.796864612013360 Change is -0.002332009710338 + Root 4 : 13.749741804173250 Change is -0.001764177803806 + Root 5 : 14.491532674213540 Change is -0.004529739575510 + Root 6 : 14.670976884587320 Change is -0.000274126592060 + Root 7 : 14.670976884596790 Change is -0.000274126592042 + Root 8 : 17.170712664562790 Change is -0.008540710884733 + Root 9 : 17.430096557359160 Change is -0.000311152790879 + Root 10 : 17.430096557372610 Change is -0.000311152790879 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.455040173220187 - Root 7 not converged, maximum delta is 0.455040173220000 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.062848795136503 - Root 10 not converged, maximum delta is 0.062848795136528 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 3.612975551811335 Change is -0.000000142987567 - Root 2 : 9.463689469954703 Change is -0.000000152365918 - Root 3 : 11.748758546045830 Change is -0.000031754419746 - Root 4 : 13.667389870796750 Change is -0.000022098985697 - Root 5 : 14.371979045477490 Change is -0.000008618437214 - Root 6 : 14.596948469291760 Change is -0.000000264333952 - Root 7 : 14.596948469302940 Change is -0.000000264326762 - Root 8 : 16.788285881499910 Change is -0.000009688119796 - Root 9 : 17.354504762749810 Change is -0.000001303960469 - Root 10 : 17.354504762765390 Change is -0.000001303959194 - Iteration 4 Dimension 58 NMult 56 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - DSYEVD-2 returned Info= 117 IAlg= 4 N= 58 NDim= 58 NE2= 418736 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 not converged, maximum delta is 0.477617319640643 - Root 7 not converged, maximum delta is 0.477617319640389 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.491033724454249 - Root 10 not converged, maximum delta is 0.491033724454257 - Excitation Energies [eV] at current iteration: - Root 1 : 3.612975551811571 Change is 0.000000000000236 - Root 2 : 9.463689469954716 Change is 0.000000000000012 - Root 3 : 11.748758546045850 Change is 0.000000000000024 - Root 4 : 13.667389870796780 Change is 0.000000000000024 - Root 5 : 14.371979045477500 Change is 0.000000000000009 - Root 6 : 14.596948469292730 Change is 0.000000000000970 - Root 7 : 14.596948469295660 Change is -0.000000000007281 - Root 8 : 16.788285881499820 Change is -0.000000000000094 - Root 9 : 17.354504761987940 Change is -0.000000000761863 - Root 10 : 17.354504761989920 Change is -0.000000000775466 + Root 1 : 4.681328430518490 Change is -0.000007231791010 + Root 2 : 9.919044476956046 Change is -0.000000642054879 + Root 3 : 11.796840925700100 Change is -0.000023686313261 + Root 4 : 13.749729121059130 Change is -0.000012683114121 + Root 5 : 14.491511149257030 Change is -0.000021524956510 + Root 6 : 14.670975744273950 Change is -0.000001140313370 + Root 7 : 14.670975744283360 Change is -0.000001140313425 + Root 8 : 17.170679510308410 Change is -0.000033154254370 + Root 9 : 17.430096042754240 Change is -0.000000514604924 + Root 10 : 17.430096042767680 Change is -0.000000514604930 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.139 Y2= 0.139 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.022 Y2= 0.022 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.012 Y2= 0.012 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.5832 2.5065 0.5812 + 2 0.0000 0.0000 1.7871 3.1936 0.7761 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.3752 0.1407 0.0579 - 9 -0.9271 0.8988 0.0000 1.6674 0.7089 - 10 -0.8988 -0.9271 0.0000 1.6674 0.7089 + 8 0.0000 0.0000 0.6462 0.4176 0.1757 + 9 1.2666 -0.4625 0.0000 1.8182 0.7764 + 10 0.4625 1.2666 0.0000 1.8182 0.7764 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5451 0.2972 0.5696 + 2 0.0000 0.0000 -0.4589 0.2106 0.3852 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.2410 0.0581 0.0628 - 9 0.5110 -0.4955 0.0000 0.5067 0.5296 - 10 0.4955 0.5110 0.0000 0.5067 0.5296 + 8 0.0000 0.0000 -0.2165 0.0469 0.0495 + 9 -0.6359 0.2322 0.0000 0.4583 0.4770 + 10 -0.2322 -0.6359 0.0000 0.4583 0.4770 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -11104,20 +11093,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.5618 0.5794 0.0000 - 10 -0.5794 0.5618 0.0000 + 9 -0.2633 -0.7210 0.0000 + 10 0.7210 -0.2633 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.2362 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0407 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8395 -0.8395 -0.7275 0.0000 0.0000 0.0000 + 4 -0.7970 -0.7970 -0.6596 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.5466 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.5794 -0.5618 - 10 0.0000 0.0000 0.0000 0.0000 0.5618 0.5794 + 8 0.0000 0.0000 -0.4909 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.7210 0.2633 + 10 0.0000 0.0000 0.0000 0.0000 -0.2633 -0.7210 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -11142,98 +11131,96 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 368.3051 -368.3051 0.0000 0.0000 - 10 -368.3051 368.3051 0.0000 0.0000 + 9 235.8171 -235.8171 0.0000 0.0000 + 10 -235.8171 235.8171 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8630 0.8630 0.5754 + 2 0.0000 0.0000 -0.8202 0.8202 0.5468 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0904 0.0904 0.0603 - 9 -0.4738 -0.4454 0.0000 0.9191 0.6127 - 10 -0.4454 -0.4738 0.0000 0.9191 0.6127 + 8 0.0000 0.0000 -0.1399 0.1399 0.0933 + 9 -0.8055 -0.1074 0.0000 0.9129 0.6086 + 10 -0.1074 -0.8055 0.0000 0.9129 0.6086 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 3.6130 eV 343.16 nm f=0.0000 =2.000 - 1A -> 2A -0.71487 - 1A -> 4A 0.23370 - 1B -> 2B 0.71487 - 1B -> 4B -0.23370 - 1A <- 2A -0.23044 - 1A <- 4A 0.12010 - 1B <- 2B 0.23044 - 1B <- 4B -0.12010 + Excited State 1: 3.000-?Sym 4.6813 eV 264.85 nm f=0.0000 =2.000 + 1A -> 2A -0.68037 + 1A -> 4A 0.18753 + 1B -> 2B 0.68037 + 1B -> 4B -0.18753 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.970996548066 + Total Energy, E(CIS) = -0.931735300487 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 9.4637 eV 131.01 nm f=0.5812 =0.000 - 1A -> 2A 0.70996 - 1B -> 2B 0.70996 + Excited State 2: 1.000-?Sym 9.9190 eV 125.00 nm f=0.7761 =0.000 + 1A -> 2A 0.69546 + 1A -> 4A 0.12472 + 1B -> 2B 0.69546 + 1B -> 4B 0.12472 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.7488 eV 105.53 nm f=0.0000 =2.000 - 1A -> 3A -0.70442 - 1B -> 3B 0.70442 + Excited State 3: 3.000-?Sym 11.7968 eV 105.10 nm f=0.0000 =2.000 + 1A -> 3A -0.70411 + 1B -> 3B 0.70411 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.6674 eV 90.72 nm f=0.0000 =0.000 - 1A -> 3A 0.70763 - 1B -> 3B 0.70763 + Excited State 4: 1.000-?Sym 13.7497 eV 90.17 nm f=0.0000 =0.000 + 1A -> 3A 0.70661 + 1B -> 3B 0.70661 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 14.3720 eV 86.27 nm f=0.0000 =2.000 - 1A -> 2A -0.20797 - 1A -> 4A -0.67408 - 1B -> 2B 0.20797 - 1B -> 4B 0.67408 + Excited State 5: 3.000-?Sym 14.4915 eV 85.56 nm f=0.0000 =2.000 + 1A -> 2A -0.19106 + 1A -> 4A -0.67748 + 1B -> 2B 0.19106 + 1B -> 4B 0.67748 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.5969 eV 84.94 nm f=0.0000 =2.000 - 1A -> 5A -0.69753 - 1A -> 6A 0.11392 - 1B -> 5B 0.67320 - 1B -> 6B -0.21524 + Excited State 6: 3.000-?Sym 14.6710 eV 84.51 nm f=0.0000 =2.000 + 1A -> 5A -0.64101 + 1A -> 6A -0.29604 + 1B -> 5B 0.67758 + 1B -> 6B 0.19856 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.5969 eV 84.94 nm f=0.0000 =2.000 - 1A -> 5A 0.11392 - 1A -> 6A 0.69753 - 1B -> 5B -0.21524 - 1B -> 6B -0.67320 + Excited State 7: 3.000-?Sym 14.6710 eV 84.51 nm f=0.0000 =2.000 + 1A -> 5A -0.29604 + 1A -> 6A 0.64101 + 1B -> 5B 0.19856 + 1B -> 6B -0.67758 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 16.7883 eV 73.85 nm f=0.0579 =0.000 - 1A -> 4A -0.70544 - 1B -> 4B -0.70544 + Excited State 8: 1.000-?Sym 17.1707 eV 72.21 nm f=0.1757 =0.000 + 1A -> 2A 0.12417 + 1A -> 4A -0.69593 + 1B -> 2B 0.12417 + 1B -> 4B -0.69593 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 17.3545 eV 71.44 nm f=0.7089 =0.000 - 1A -> 5A -0.69746 - 1A -> 6A 0.12055 - 1B -> 5B -0.67216 - 1B -> 6B 0.22179 + Excited State 9: 1.000-?Sym 17.4301 eV 71.13 nm f=0.7764 =0.000 + 1A -> 5A 0.68534 + 1A -> 6A 0.17404 + 1B -> 5B 0.70348 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 17.3545 eV 71.44 nm f=0.7089 =0.000 - 1A -> 5A -0.12055 - 1A -> 6A -0.69746 - 1B -> 5B -0.22179 - 1B -> 6B -0.67216 + Excited State 10: 1.000-?Sym 17.4301 eV 71.13 nm f=0.7764 =0.000 + 1A -> 5A -0.17404 + 1A -> 6A 0.68534 + 1B -> 6B 0.70348 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:39:02 2021, MaxMem= 33554432 cpu: 7.9 + Leave Link 914 at Wed Jan 20 17:00:24 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 15 2.362158 - Leave Link 108 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -11256,7 +11243,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 641.8625284 641.8625284 - Leave Link 202 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -11270,7 +11257,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -11281,14 +11268,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -11305,7 +11292,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.10587587458573 - Leave Link 401 at Mon Jan 11 09:39:03 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:25 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -11395,7 +11382,7 @@ KE= 8.334542814798D-01 PE=-2.833482493758D+00 EE= 4.824638874010D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:39:04 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:26 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -11407,10 +11394,10 @@ **** Warning!!: The largest beta MO coefficient is 0.17224263D+02 - Leave Link 801 at Mon Jan 11 09:39:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -11422,143 +11409,119 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 2.915792928810220 - Root 2 : 9.152278785444935 - Root 3 : 11.644572286131070 - Root 4 : 13.549042640990160 - Root 5 : 14.093749815718510 - Root 6 : 14.448433237496340 - Root 7 : 14.448433237507030 - Root 8 : 16.409425800328730 - Root 9 : 17.175883152027660 - Root 10 : 17.175883152040780 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004465815429603 - Root 4 not converged, maximum delta is 0.003896989384642 - Root 5 not converged, maximum delta is 0.002095447235108 - Root 6 not converged, maximum delta is 0.004705985090978 - Root 7 not converged, maximum delta is 0.004705985090937 - Root 8 not converged, maximum delta is 0.001673179050784 - Root 9 not converged, maximum delta is 0.012398253731741 - Root 10 not converged, maximum delta is 0.012398253731710 + Root 1 : 4.195897384331437 + Root 2 : 9.664714719981832 + Root 3 : 11.692736120479730 + Root 4 : 13.629782577181790 + Root 5 : 14.211149197172830 + Root 6 : 14.521220899321390 + Root 7 : 14.521220899330460 + Root 8 : 16.805171136366350 + Root 9 : 17.249652692085910 + Root 10 : 17.249652692099790 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.003486280895763 + Root 2 not converged, maximum delta is 0.003924810272027 + Root 3 not converged, maximum delta is 0.003563595828928 + Root 4 not converged, maximum delta is 0.002605491743599 + Root 5 not converged, maximum delta is 0.002117641863048 + Root 6 not converged, maximum delta is 0.001229770274015 + Root 7 not converged, maximum delta is 0.001229770274014 + Root 8 not converged, maximum delta is 0.004587935940411 + Root 9 not converged, maximum delta is 0.001044462633669 + Root 10 not converged, maximum delta is 0.001044462633674 Excitation Energies [eV] at current iteration: - Root 1 : 2.915543752931820 Change is -0.000249175878400 - Root 2 : 9.152147763454472 Change is -0.000131021990462 - Root 3 : 11.643551450610470 Change is -0.001020835520602 - Root 4 : 13.547739899916170 Change is -0.001302741073987 - Root 5 : 14.091490891661160 Change is -0.002258924057353 - Root 6 : 14.448322087356110 Change is -0.000111150140235 - Root 7 : 14.448322087366880 Change is -0.000111150140153 - Root 8 : 16.408093748128240 Change is -0.001332052200492 - Root 9 : 17.175429865643950 Change is -0.000453286383707 - Root 10 : 17.175429865656160 Change is -0.000453286384625 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001056729678805 - Root 4 has converged. - Root 5 has converged. - Root 6 not converged, maximum delta is 0.164117993927473 - Root 7 not converged, maximum delta is 0.164117993927329 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.041119881109435 - Root 10 not converged, maximum delta is 0.041119881109471 - Excitation Energies [eV] at current iteration: - Root 1 : 2.915543640764449 Change is -0.000000112167370 - Root 2 : 9.152147715044023 Change is -0.000000048410449 - Root 3 : 11.643517246197810 Change is -0.000034204412665 - Root 4 : 13.547717636920030 Change is -0.000022262996147 - Root 5 : 14.091486681411710 Change is -0.000004210249454 - Root 6 : 14.448321827506050 Change is -0.000000259850052 - Root 7 : 14.448321827514880 Change is -0.000000259851992 - Root 8 : 16.408090040970250 Change is -0.000003707157984 - Root 9 : 17.175427672053490 Change is -0.000002193590464 - Root 10 : 17.175427672066210 Change is -0.000002193589950 - Iteration 4 Dimension 60 NMult 56 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. + Root 1 : 4.193759549675765 Change is -0.002137834655672 + Root 2 : 9.663123450834000 Change is -0.001591269147833 + Root 3 : 11.690593125552540 Change is -0.002142994927191 + Root 4 : 13.628195881716890 Change is -0.001586695464901 + Root 5 : 14.208865969613000 Change is -0.002283227559834 + Root 6 : 14.520932084329690 Change is -0.000288814991699 + Root 7 : 14.520932084338830 Change is -0.000288814991632 + Root 8 : 16.801102412773040 Change is -0.004068723593306 + Root 9 : 17.249296545397850 Change is -0.000356146688060 + Root 10 : 17.249296545411670 Change is -0.000356146688115 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.324586269552540 - Root 7 not converged, maximum delta is 0.324586269552469 + Root 6 not converged, maximum delta is 0.001222756737139 + Root 7 not converged, maximum delta is 0.001222756737142 Root 8 has converged. - Root 9 not converged, maximum delta is 0.450765548334264 - Root 10 not converged, maximum delta is 0.450765548333782 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 2.915543640764477 Change is 0.000000000000028 - Root 2 : 9.152147715044112 Change is 0.000000000000089 - Root 3 : 11.643516981890510 Change is -0.000000264307297 - Root 4 : 13.547717636920050 Change is 0.000000000000024 - Root 5 : 14.091486681411740 Change is 0.000000000000039 - Root 6 : 14.448321827424640 Change is -0.000000000081415 - Root 7 : 14.448321827433410 Change is -0.000000000081478 - Root 8 : 16.408090040970340 Change is 0.000000000000085 - Root 9 : 17.175427670706180 Change is -0.000000001347310 - Root 10 : 17.175427670706230 Change is -0.000000001359971 + Root 1 : 4.193752469380353 Change is -0.000007080295412 + Root 2 : 9.663123113238303 Change is -0.000000337595697 + Root 3 : 11.690567993680380 Change is -0.000025131872161 + Root 4 : 13.628181079611560 Change is -0.000014802105331 + Root 5 : 14.208854591973980 Change is -0.000011377639015 + Root 6 : 14.520930741036020 Change is -0.000001343293677 + Root 7 : 14.520930741045150 Change is -0.000001343293683 + Root 8 : 16.801082338351970 Change is -0.000020074421067 + Root 9 : 17.249296042495640 Change is -0.000000502902209 + Root 10 : 17.249296042509520 Change is -0.000000502902155 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.208 Y2= 0.208 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.025 Y2= 0.025 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.012 Y2= 0.012 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.6220 2.6308 0.5899 + 2 0.0000 0.0000 1.8499 3.4222 0.8102 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.3344 0.1118 0.0450 - 9 -0.9589 -0.8821 0.0000 1.6977 0.7144 - 10 -0.8821 0.9589 0.0000 1.6977 0.7144 + 8 0.0000 0.0000 0.6267 0.3928 0.1617 + 9 1.3591 -0.0599 0.0000 1.8507 0.7821 + 10 0.0599 1.3591 0.0000 1.8507 0.7821 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5399 0.2915 0.5779 + 2 0.0000 0.0000 -0.4515 0.2039 0.3827 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.2119 0.0449 0.0497 - 9 0.5202 0.4786 0.0000 0.4997 0.5278 - 10 0.4786 -0.5202 0.0000 0.4997 0.5278 + 8 0.0000 0.0000 -0.1903 0.0362 0.0391 + 9 -0.6720 0.0296 0.0000 0.4525 0.4759 + 10 -0.0296 -0.6720 0.0000 0.4525 0.4759 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -11569,20 +11532,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 -0.5652 0.6144 0.0000 - 10 0.6144 0.5652 0.0000 + 9 -0.0350 -0.7937 0.0000 + 10 0.7937 -0.0350 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.2754 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0665 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8496 -0.8496 -0.7331 0.0000 0.0000 0.0000 + 4 -0.8074 -0.8074 -0.6642 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.5006 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.6144 0.5652 - 10 0.0000 0.0000 0.0000 0.0000 0.5652 -0.6144 + 8 0.0000 0.0000 -0.4496 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.7937 0.0350 + 10 0.0000 0.0000 0.0000 0.0000 -0.0350 -0.7937 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -11607,96 +11570,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 -383.2981 383.2981 0.0000 0.0000 - 10 383.2981 -383.2981 0.0000 0.0000 + 9 33.6040 -33.6041 0.0000 0.0000 + 10 -33.6041 33.6040 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8758 0.8758 0.5839 + 2 0.0000 0.0000 -0.8352 0.8352 0.5568 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0709 0.0709 0.0472 - 9 -0.4989 -0.4222 0.0000 0.9210 0.6140 - 10 -0.4222 -0.4989 0.0000 0.9210 0.6140 + 8 0.0000 0.0000 -0.1193 0.1193 0.0795 + 9 -0.9133 -0.0018 0.0000 0.9151 0.6101 + 10 -0.0018 -0.9133 0.0000 0.9151 0.6101 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 2.9155 eV 425.25 nm f=0.0000 =2.000 - 1A -> 2A -0.73752 - 1A -> 4A 0.23626 - 1B -> 2B 0.73752 - 1B -> 4B -0.23626 - 1A <- 2A -0.28790 - 1A <- 4A 0.13648 - 1B <- 2B 0.28790 - 1B <- 4B -0.13648 + Excited State 1: 3.000-?Sym 4.1938 eV 295.64 nm f=0.0000 =2.000 + 1A -> 2A -0.68241 + 1A -> 4A 0.18023 + 1B -> 2B 0.68241 + 1B -> 4B -0.18023 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.987078296041 + Total Energy, E(CIS) = -0.940104983872 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 9.1521 eV 135.47 nm f=0.5899 =0.000 - 1A -> 2A 0.71092 - 1B -> 2B 0.71092 - 1A <- 2A -0.10039 - 1B <- 2B -0.10039 + Excited State 2: 1.000-?Sym 9.6631 eV 128.31 nm f=0.8102 =0.000 + 1A -> 2A 0.69416 + 1A -> 4A 0.13175 + 1B -> 2B 0.69416 + 1B -> 4B 0.13175 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.6435 eV 106.48 nm f=0.0000 =2.000 - 1A -> 3A -0.70452 - 1B -> 3B 0.70452 + Excited State 3: 3.000-?Sym 11.6906 eV 106.05 nm f=0.0000 =2.000 + 1A -> 3A -0.70421 + 1B -> 3B 0.70421 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.5477 eV 91.52 nm f=0.0000 =0.000 - 1A -> 3A 0.70761 - 1B -> 3B 0.70761 + Excited State 4: 1.000-?Sym 13.6282 eV 90.98 nm f=0.0000 =0.000 + 1A -> 3A 0.70659 + 1B -> 3B 0.70659 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 14.0915 eV 87.99 nm f=0.0000 =2.000 - 1A -> 2A -0.20060 - 1A -> 4A -0.67651 - 1B -> 2B 0.20060 - 1B -> 4B 0.67651 + Excited State 5: 3.000-?Sym 14.2089 eV 87.26 nm f=0.0000 =2.000 + 1A -> 2A -0.18362 + 1A -> 4A -0.67968 + 1B -> 2B 0.18362 + 1B -> 4B 0.67968 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.4483 eV 85.81 nm f=0.0000 =2.000 - 1A -> 5A -0.29025 - 1A -> 6A 0.64449 - 1B -> 5B -0.64449 - 1B -> 6B 0.29025 + Excited State 6: 3.000-?Sym 14.5209 eV 85.38 nm f=0.0000 =2.000 + 1A -> 5A -0.44369 + 1A -> 6A 0.54932 + 1B -> 5B -0.54932 + 1B -> 6B 0.44370 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.4483 eV 85.81 nm f=0.0000 =2.000 - 1A -> 5A 0.64449 - 1A -> 6A 0.29025 - 1B -> 5B -0.29025 - 1B -> 6B -0.64449 + Excited State 7: 3.000-?Sym 14.5209 eV 85.38 nm f=0.0000 =2.000 + 1A -> 5A 0.54932 + 1A -> 6A 0.44369 + 1B -> 5B -0.44370 + 1B -> 6B -0.54932 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 16.4081 eV 75.56 nm f=0.0450 =0.000 - 1A -> 4A -0.70511 - 1B -> 4B -0.70511 + Excited State 8: 1.000-?Sym 16.8011 eV 73.80 nm f=0.1617 =0.000 + 1A -> 2A 0.13123 + 1A -> 4A -0.69464 + 1B -> 2B 0.13123 + 1B -> 4B -0.69464 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 17.1754 eV 72.19 nm f=0.7144 =0.000 - 1A -> 5A -0.70778 - 1B -> 6B -0.70778 + Excited State 9: 1.000-?Sym 17.2493 eV 71.88 nm f=0.7821 =0.000 + 1A -> 5A 0.50232 + 1A -> 6A -0.49766 + 1B -> 5B -0.49766 + 1B -> 6B 0.50232 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 17.1754 eV 72.19 nm f=0.7144 =0.000 - 1A -> 6A 0.70778 - 1B -> 5B 0.70778 + Excited State 10: 1.000-?Sym 17.2493 eV 71.88 nm f=0.7821 =0.000 + 1A -> 5A 0.49766 + 1A -> 6A 0.50232 + 1B -> 5B 0.50232 + 1B -> 6B 0.49766 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 8.0 + Leave Link 914 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 16 2.456644 - Leave Link 108 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -11719,7 +11684,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885 - Leave Link 202 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -11733,7 +11698,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -11744,14 +11709,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -11768,7 +11733,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.09706373574554 - Leave Link 401 at Mon Jan 11 09:39:13 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -11858,7 +11823,7 @@ KE= 8.181623886577D-01 PE=-2.782269061725D+00 EE= 4.722761381528D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:39:15 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:33 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -11870,10 +11835,10 @@ **** Warning!!: The largest beta MO coefficient is 0.16361011D+02 - Leave Link 801 at Mon Jan 11 09:39:15 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -11885,143 +11850,119 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 2.155740077774051 - Root 2 : 8.850952156784736 - Root 3 : 11.548222279529470 - Root 4 : 13.437381175959210 - Root 5 : 13.833371084005030 - Root 6 : 14.315687912723430 - Root 7 : 14.315687912733500 - Root 8 : 16.055939871079200 - Root 9 : 17.010963238861890 - Root 10 : 17.010963238877980 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004585450329856 - Root 4 not converged, maximum delta is 0.004234479517937 - Root 5 not converged, maximum delta is 0.001225473922195 - Root 6 not converged, maximum delta is 0.003083443099229 - Root 7 not converged, maximum delta is 0.003083443099233 - Root 8 not converged, maximum delta is 0.001480670575488 - Root 9 not converged, maximum delta is 0.006798607101212 - Root 10 not converged, maximum delta is 0.006798607101212 + Root 1 : 3.734531924353024 + Root 2 : 9.422393832648201 + Root 3 : 11.595215735751490 + Root 4 : 13.516106319421220 + Root 5 : 13.948951961646250 + Root 6 : 14.386950765744320 + Root 7 : 14.386950765753850 + Root 8 : 16.458760386966180 + Root 9 : 17.082765348025030 + Root 10 : 17.082765348039710 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.003186400182824 + Root 2 not converged, maximum delta is 0.003864603153870 + Root 3 not converged, maximum delta is 0.003229595180992 + Root 4 not converged, maximum delta is 0.002932551424521 + Root 5 not converged, maximum delta is 0.002341876524597 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.003252455749511 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 2.155275029082715 Change is -0.000465048691336 - Root 2 : 8.850876634546994 Change is -0.000075522237742 - Root 3 : 11.547205758667920 Change is -0.001016520861547 - Root 4 : 13.436099155357910 Change is -0.001282020601300 - Root 5 : 13.832222073187700 Change is -0.001149010817329 - Root 6 : 14.315582628194580 Change is -0.000105284528851 - Root 7 : 14.315582628204680 Change is -0.000105284528818 - Root 8 : 16.054652570644560 Change is -0.001287300434645 - Root 9 : 17.010491291399760 Change is -0.000471947462137 - Root 10 : 17.010491291416270 Change is -0.000471947461711 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001117938373922 - Root 4 has converged. - Root 5 has converged. - Root 6 not converged, maximum delta is 0.174353956335648 - Root 7 not converged, maximum delta is 0.174353956335618 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.038621824524836 - Root 10 not converged, maximum delta is 0.038621824524811 - Excitation Energies [eV] at current iteration: - Root 1 : 2.155274927823500 Change is -0.000000101259215 - Root 2 : 8.850876618307696 Change is -0.000000016239298 - Root 3 : 11.547169704188230 Change is -0.000036054479692 - Root 4 : 13.436079095500750 Change is -0.000020059857161 - Root 5 : 13.832220419544560 Change is -0.000001653643136 - Root 6 : 14.315582399767900 Change is -0.000000228426680 - Root 7 : 14.315582399775920 Change is -0.000000228428762 - Root 8 : 16.054648330950290 Change is -0.000004239694260 - Root 9 : 17.010488995157400 Change is -0.000002296242358 - Root 10 : 17.010488995174100 Change is -0.000002296242173 - Iteration 4 Dimension 60 NMult 56 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. + Root 1 : 3.732699974372048 Change is -0.001831949980975 + Root 2 : 9.421028102132226 Change is -0.001365730515975 + Root 3 : 11.593246582339020 Change is -0.001969153412475 + Root 4 : 13.514629248489050 Change is -0.001477070932177 + Root 5 : 13.947640347089650 Change is -0.001311614556600 + Root 6 : 14.386708135722680 Change is -0.000242630021641 + Root 7 : 14.386708135732190 Change is -0.000242630021665 + Root 8 : 16.457002352238260 Change is -0.001758034727913 + Root 9 : 17.082514983866440 Change is -0.000250364158590 + Root 10 : 17.082514983881180 Change is -0.000250364158523 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.097741189758441 - Root 7 not converged, maximum delta is 0.097741189758362 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.037904911951438 - Root 10 not converged, maximum delta is 0.037904911951429 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 2.155274927824568 Change is 0.000000000001068 - Root 2 : 8.850876618307771 Change is 0.000000000000074 - Root 3 : 11.547169315277670 Change is -0.000000388910553 - Root 4 : 13.436079095500750 Change is 0.000000000000000 - Root 5 : 13.832220419543740 Change is -0.000000000000825 - Root 6 : 14.315582399767050 Change is -0.000000000000849 - Root 7 : 14.315582399776550 Change is 0.000000000000631 - Root 8 : 16.054648330950300 Change is 0.000000000000006 - Root 9 : 17.010488990765790 Change is -0.000000004391606 - Root 10 : 17.010488990781710 Change is -0.000000004392389 + Root 1 : 3.732693147297943 Change is -0.000006827074105 + Root 2 : 9.421027845032130 Change is -0.000000257100095 + Root 3 : 11.593219270484850 Change is -0.000027311854168 + Root 4 : 13.514612800806920 Change is -0.000016447682130 + Root 5 : 13.947634161039700 Change is -0.000006186049956 + Root 6 : 14.386708135722620 Change is -0.000000000000054 + Root 7 : 14.386708135732180 Change is -0.000000000000006 + Root 8 : 16.456990066593570 Change is -0.000012285644692 + Root 9 : 17.082514983866410 Change is -0.000000000000030 + Root 10 : 17.082514983881140 Change is -0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.350 Y2= 0.350 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.030 Y2= 0.030 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.013 Y2= 0.013 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.6586 2.7508 0.5965 + 2 0.0000 0.0000 1.9124 3.6573 0.8441 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.2932 0.0860 0.0338 - 9 -1.3128 0.0551 0.0000 1.7264 0.7195 - 10 -0.0551 -1.3128 0.0000 1.7264 0.7195 + 8 0.0000 0.0000 0.6071 0.3686 0.1486 + 9 1.3714 -0.0161 0.0000 1.8811 0.7872 + 10 0.0161 1.3714 0.0000 1.8811 0.7872 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5338 0.2849 0.5840 + 2 0.0000 0.0000 -0.4434 0.1966 0.3786 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1840 0.0338 0.0382 - 9 0.7014 -0.0294 0.0000 0.4929 0.5256 - 10 0.0294 0.7014 0.0000 0.4929 0.5256 + 8 0.0000 0.0000 -0.1653 0.0273 0.0301 + 9 -0.6684 0.0078 0.0000 0.4468 0.4745 + 10 -0.0078 -0.6684 0.0000 0.4468 0.4745 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -12032,20 +11973,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.0362 0.8616 0.0000 - 10 -0.8616 0.0362 0.0000 + 9 -0.0096 -0.8210 0.0000 + 10 0.8210 -0.0096 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3113 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0893 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8591 -0.8591 -0.7386 0.0000 0.0000 0.0000 + 4 -0.8170 -0.8170 -0.6689 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.4520 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.8616 -0.0362 - 10 0.0000 0.0000 0.0000 0.0000 0.0362 0.8616 + 8 0.0000 0.0000 -0.4062 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.8210 0.0096 + 10 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.8210 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -12070,100 +12011,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 33.5718 -33.5718 0.0000 0.0000 - 10 -33.5718 33.5718 0.0000 0.0000 + 9 9.3397 -9.3369 0.0000 0.0010 + 10 -9.3369 9.3397 0.0000 0.0010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8853 0.8853 0.5902 + 2 0.0000 0.0000 -0.8479 0.8479 0.5653 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0539 0.0539 0.0360 - 9 -0.9208 -0.0016 0.0000 0.9224 0.6150 - 10 -0.0016 -0.9208 0.0000 0.9224 0.6150 + 8 0.0000 0.0000 -0.1004 0.1004 0.0669 + 9 -0.9167 -0.0001 0.0000 0.9168 0.6112 + 10 -0.0001 -0.9167 0.0000 0.9168 0.6112 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 2.1553 eV 575.26 nm f=0.0000 =2.000 - 1A -> 2A -0.78051 - 1A -> 4A 0.24684 - 1B -> 2B 0.78051 - 1B -> 4B -0.24684 - 1A <- 2A -0.38102 - 1A <- 4A 0.16311 - 1B <- 2B 0.38102 - 1B <- 4B -0.16311 + Excited State 1: 3.000-?Sym 3.7327 eV 332.16 nm f=0.0000 =2.000 + 1A -> 2A -0.68435 + 1A -> 4A 0.17301 + 1B -> 2B 0.68435 + 1B -> 4B -0.17301 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.00556624405 + Total Energy, E(CIS) = -0.947597188613 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 8.8509 eV 140.08 nm f=0.5965 =0.000 - 1A -> 2A 0.71212 - 1B -> 2B 0.71212 - 1A <- 2A -0.10986 - 1B <- 2B -0.10986 + Excited State 2: 1.000-?Sym 9.4210 eV 131.60 nm f=0.8441 =0.000 + 1A -> 2A 0.69295 + 1A -> 4A 0.13796 + 1B -> 2B 0.69295 + 1B -> 4B 0.13796 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.5472 eV 107.37 nm f=0.0000 =2.000 - 1A -> 3A -0.70461 - 1B -> 3B 0.70461 + Excited State 3: 3.000-?Sym 11.5932 eV 106.95 nm f=0.0000 =2.000 + 1A -> 3A -0.70430 + 1B -> 3B 0.70430 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.4361 eV 92.28 nm f=0.0000 =0.000 - 1A -> 3A 0.70758 - 1B -> 3B 0.70758 + Excited State 4: 1.000-?Sym 13.5146 eV 91.74 nm f=0.0000 =0.000 + 1A -> 3A 0.70657 + 1B -> 3B 0.70657 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 13.8322 eV 89.63 nm f=0.0000 =2.000 - 1A -> 2A -0.19330 - 1A -> 4A -0.67882 - 1B -> 2B 0.19330 - 1B -> 4B 0.67882 + Excited State 5: 3.000-?Sym 13.9476 eV 88.89 nm f=0.0000 =2.000 + 1A -> 2A -0.17626 + 1A -> 4A -0.68175 + 1B -> 2B 0.17626 + 1B -> 4B 0.68175 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.3156 eV 86.61 nm f=0.0000 =2.000 - 1A -> 5A -0.46371 - 1A -> 6A -0.53353 - 1B -> 5B 0.46371 - 1B -> 6B 0.53353 + Excited State 6: 3.000-?Sym 14.3867 eV 86.18 nm f=0.0000 =2.000 + 1A -> 5A -0.38278 + 1A -> 6A -0.59343 + 1B -> 5B 0.38278 + 1B -> 6B 0.59344 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.3156 eV 86.61 nm f=0.0000 =2.000 - 1A -> 5A 0.53353 - 1A -> 6A -0.46371 - 1B -> 5B -0.53353 - 1B -> 6B 0.46371 + Excited State 7: 3.000-?Sym 14.3867 eV 86.18 nm f=0.0000 =2.000 + 1A -> 5A 0.59343 + 1A -> 6A -0.38278 + 1B -> 5B -0.59344 + 1B -> 6B 0.38278 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 16.0546 eV 77.23 nm f=0.0338 =0.000 - 1A -> 4A -0.70486 - 1B -> 4B -0.70486 + Excited State 8: 1.000-?Sym 16.4570 eV 75.34 nm f=0.1486 =0.000 + 1A -> 2A 0.13747 + 1A -> 4A -0.69345 + 1B -> 2B 0.13747 + 1B -> 4B -0.69345 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 17.0105 eV 72.89 nm f=0.7195 =0.000 - 1A -> 5A -0.43283 - 1A -> 6A -0.56002 - 1B -> 5B -0.43282 - 1B -> 6B -0.56003 + Excited State 9: 1.000-?Sym 17.0825 eV 72.58 nm f=0.7872 =0.000 + 1A -> 5A 0.44912 + 1A -> 6A 0.54615 + 1B -> 5B 0.44911 + 1B -> 6B 0.54616 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 17.0105 eV 72.89 nm f=0.7195 =0.000 - 1A -> 5A -0.56002 - 1A -> 6A 0.43283 - 1B -> 5B -0.56003 - 1B -> 6B 0.43282 + Excited State 10: 1.000-?Sym 17.0825 eV 72.58 nm f=0.7872 =0.000 + 1A -> 5A 0.54615 + 1A -> 6A -0.44912 + 1B -> 5B 0.54616 + 1B -> 6B -0.44911 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 8.1 + Leave Link 914 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 17 2.551130 - Leave Link 108 at Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -12186,7 +12125,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 550.2936629 550.2936629 - Leave Link 202 at Mon Jan 11 09:39:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -12200,7 +12139,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -12211,14 +12150,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:39:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -12235,7 +12174,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.08851561275559 - Leave Link 401 at Mon Jan 11 09:39:27 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:39 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -12325,7 +12264,7 @@ KE= 8.045407835202D-01 PE=-2.734542517016D+00 EE= 4.625474226324D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:39:28 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:40 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -12337,10 +12276,10 @@ **** Warning!!: The largest beta MO coefficient is 0.15532553D+02 - Leave Link 801 at Mon Jan 11 09:39:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:40 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -12352,144 +12291,119 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : 1.186287388859414 - Root 2 : 8.559786669171425 - Root 3 : 11.459916256770200 - Root 4 : 13.333039520442850 - Root 5 : 13.592951888926530 - Root 6 : 14.197852065235500 - Root 7 : 14.197852065246250 - Root 8 : 15.727356305980460 - Root 9 : 16.859213577211480 - Root 10 : 16.859213577226710 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 not converged, maximum delta is 0.001015980317035 - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004689545110466 - Root 4 not converged, maximum delta is 0.004414680205995 - Root 5 not converged, maximum delta is 0.001156858762797 + Root 1 : 3.298733303434948 + Root 2 : 9.193731802007409 + Root 3 : 11.505796758012990 + Root 4 : 13.409731295624730 + Root 5 : 13.706762693251100 + Root 6 : 14.267506632232080 + Root 7 : 14.267506632242520 + Root 8 : 16.138184214331560 + Root 9 : 16.929167019296080 + Root 10 : 16.929167019311750 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002949586097884 + Root 2 not converged, maximum delta is 0.003734915421520 + Root 3 not converged, maximum delta is 0.003024061393142 + Root 4 not converged, maximum delta is 0.003321319672298 + Root 5 not converged, maximum delta is 0.002695794527762 Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.001308041836561 - Root 9 not converged, maximum delta is 0.001320573701231 - Root 10 not converged, maximum delta is 0.001320573701270 + Root 8 not converged, maximum delta is 0.002358901741221 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 1.185747923771283 Change is -0.000539465088131 - Root 2 : 8.559729011102515 Change is -0.000057658068909 - Root 3 : 11.458936128063880 Change is -0.000980128706325 - Root 4 : 13.331772887010210 Change is -0.001266633432646 - Root 5 : 13.592222592659010 Change is -0.000729296267518 - Root 6 : 14.197692170156890 Change is -0.000159895078609 - Root 7 : 14.197692170167850 Change is -0.000159895078394 - Root 8 : 15.726616441339000 Change is -0.000739864641454 - Root 9 : 16.858853501735570 Change is -0.000360075475917 - Root 10 : 16.858853501750340 Change is -0.000360075476380 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. - DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 449754 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001132497382445 - Root 4 has converged. - Root 5 has converged. - Root 6 not converged, maximum delta is 0.104780260920512 - Root 7 not converged, maximum delta is 0.104780260920355 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.355765613679749 - Root 10 not converged, maximum delta is 0.355765613679466 - Excitation Energies [eV] at current iteration: - Root 1 : 1.185747642767502 Change is -0.000000281003781 - Root 2 : 8.559729002589332 Change is -0.000000008513183 - Root 3 : 11.458900141409970 Change is -0.000035986653908 - Root 4 : 13.331751920193790 Change is -0.000020966816417 - Root 5 : 13.592221087036000 Change is -0.000001505623017 - Root 6 : 14.197692113995960 Change is -0.000000056160927 - Root 7 : 14.197692114006680 Change is -0.000000056161175 - Root 8 : 15.726612869108250 Change is -0.000003572230756 - Root 9 : 16.858851574815840 Change is -0.000001926919729 - Root 10 : 16.858851574821240 Change is -0.000001926929100 - Iteration 4 Dimension 62 NMult 54 NNew 8 - CISAX will form 8 AO SS matrices at one time. - NMat= 8 NSing= 8 JSym2X= 0. + Root 1 : 3.297414287517400 Change is -0.001319015917548 + Root 2 : 9.192459916548527 Change is -0.001271885458883 + Root 3 : 11.504012597265970 Change is -0.001784160747021 + Root 4 : 13.408334474237040 Change is -0.001396821387684 + Root 5 : 13.705901208348820 Change is -0.000861484902276 + Root 6 : 14.267280817513890 Change is -0.000225814718192 + Root 7 : 14.267280817524290 Change is -0.000225814718222 + Root 8 : 16.137193149103490 Change is -0.000991065228072 + Root 9 : 16.928933009835060 Change is -0.000234009461022 + Root 10 : 16.928933009850710 Change is -0.000234009461046 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.224685384472746 - Root 7 not converged, maximum delta is 0.224685384472577 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.050058938174509 - Root 10 not converged, maximum delta is 0.050058938174578 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : 1.185747642767779 Change is 0.000000000000277 - Root 2 : 8.559729002589398 Change is 0.000000000000066 - Root 3 : 11.458899628475990 Change is -0.000000512933982 - Root 4 : 13.331751920193810 Change is 0.000000000000020 - Root 5 : 13.592221087036000 Change is 0.000000000000006 - Root 6 : 14.197691856778900 Change is -0.000000257217062 - Root 7 : 14.197691856788910 Change is -0.000000257217769 - Root 8 : 15.726612869108220 Change is -0.000000000000027 - Root 9 : 16.858851571756950 Change is -0.000000003058891 - Root 10 : 16.858851571758970 Change is -0.000000003062263 + Root 1 : 3.297410870395693 Change is -0.000003417121707 + Root 2 : 9.192459576446350 Change is -0.000000340102176 + Root 3 : 11.503982248249670 Change is -0.000030349016304 + Root 4 : 13.408315633688840 Change is -0.000018840548201 + Root 5 : 13.705897338672260 Change is -0.000003869676568 + Root 6 : 14.267280817513810 Change is -0.000000000000079 + Root 7 : 14.267280817524310 Change is 0.000000000000012 + Root 8 : 16.137185916727660 Change is -0.000007232375829 + Root 9 : 16.928933009835070 Change is 0.000000000000018 + Root 10 : 16.928933009850770 Change is 0.000000000000060 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.860 Y2= 0.860 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.034 Y2= 0.034 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.006 Y2= 0.006 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.013 Y2= 0.013 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.6929 2.8659 0.6010 + 2 0.0000 0.0000 1.9745 3.8987 0.8780 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.2519 0.0635 0.0245 - 9 0.8479 -1.0171 0.0000 1.7535 0.7242 - 10 -1.0171 -0.8479 0.0000 1.7535 0.7242 + 8 0.0000 0.0000 0.5877 0.3454 0.1366 + 9 1.3032 -0.4594 0.0000 1.9094 0.7919 + 10 0.4594 1.3032 0.0000 1.9094 0.7919 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5268 0.2775 0.5881 + 2 0.0000 0.0000 -0.4347 0.1890 0.3729 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1573 0.0247 0.0285 - 9 -0.4465 0.5356 0.0000 0.4862 0.5232 - 10 0.5356 0.4465 0.0000 0.4862 0.5232 + 8 0.0000 0.0000 -0.1415 0.0200 0.0225 + 9 -0.6265 0.2209 0.0000 0.4413 0.4729 + 10 -0.2209 -0.6265 0.0000 0.4413 0.4729 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -12500,20 +12414,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 -0.6832 -0.5696 0.0000 - 10 -0.5696 0.6832 0.0000 + 9 -0.2817 -0.7992 0.0000 + 10 0.7992 -0.2817 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3439 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1090 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8678 -0.8678 -0.7440 0.0000 0.0000 0.0000 + 4 -0.8260 -0.8260 -0.6736 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.4012 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 -0.5696 0.6832 - 10 0.0000 0.0000 0.0000 0.0000 0.6832 0.5696 + 8 0.0000 0.0000 -0.3611 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.7992 0.2817 + 10 0.0000 0.0000 0.0000 0.0000 -0.2817 -0.7992 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -12538,102 +12452,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 409.6566 -409.6566 0.0000 0.0000 - 10 -409.6566 409.6566 0.0000 0.0000 + 9 259.6401 -259.6430 0.0000 -0.0010 + 10 -259.6430 259.6401 0.0000 -0.0010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8918 0.8918 0.5945 + 2 0.0000 0.0000 -0.8584 0.8584 0.5722 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0396 0.0396 0.0264 - 9 -0.3786 -0.5447 0.0000 0.9234 0.6156 - 10 -0.5447 -0.3786 0.0000 0.9234 0.6156 + 8 0.0000 0.0000 -0.0832 0.0832 0.0555 + 9 -0.8165 -0.1015 0.0000 0.9180 0.6120 + 10 -0.1015 -0.8165 0.0000 0.9180 0.6120 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym 1.1857 eV 1045.62 nm f=0.0000 =2.000 - 1A -> 2A -0.91530 - 1A -> 4A 0.29152 - 1B -> 2B 0.91530 - 1B -> 4B -0.29152 - 1A <- 2A -0.60905 - 1A <- 4A 0.23098 - 1B <- 2B 0.60905 - 1B <- 4B -0.23098 + Excited State 1: 3.000-?Sym 3.2974 eV 376.00 nm f=0.0000 =2.000 + 1A -> 2A -0.68615 + 1A -> 4A 0.16599 + 1B -> 2B 0.68615 + 1B -> 4B -0.16599 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.03189576743 + Total Energy, E(CIS) = -0.954293568345 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 8.5597 eV 144.85 nm f=0.6010 =0.000 - 1A -> 2A 0.71358 - 1B -> 2B 0.71358 - 1A <- 2A -0.11964 - 1B <- 2B -0.11964 + Excited State 2: 1.000-?Sym 9.1925 eV 134.88 nm f=0.8780 =0.000 + 1A -> 2A 0.69184 + 1A -> 4A 0.14341 + 1B -> 2B 0.69184 + 1B -> 4B 0.14341 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.4589 eV 108.20 nm f=0.0000 =2.000 - 1A -> 3A -0.70471 - 1B -> 3B 0.70471 + Excited State 3: 3.000-?Sym 11.5040 eV 107.78 nm f=0.0000 =2.000 + 1A -> 3A -0.70439 + 1B -> 3B 0.70439 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.3318 eV 93.00 nm f=0.0000 =0.000 - 1A -> 3A 0.70754 - 1B -> 3B 0.70754 + Excited State 4: 1.000-?Sym 13.4083 eV 92.47 nm f=0.0000 =0.000 + 1A -> 3A 0.70654 + 1B -> 3B 0.70654 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 13.5922 eV 91.22 nm f=0.0000 =2.000 - 1A -> 2A -0.18620 - 1A -> 4A -0.68097 - 1B -> 2B 0.18620 - 1B -> 4B 0.68097 + Excited State 5: 3.000-?Sym 13.7059 eV 90.46 nm f=0.0000 =2.000 + 1A -> 2A -0.16911 + 1A -> 4A -0.68368 + 1B -> 2B 0.16911 + 1B -> 4B 0.68368 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.1977 eV 87.33 nm f=0.0000 =2.000 - 1A -> 5A 0.53021 - 1A -> 6A -0.46757 - 1B -> 5B 0.46762 - 1B -> 6B -0.53017 + Excited State 6: 3.000-?Sym 14.2673 eV 86.90 nm f=0.0000 =2.000 + 1A -> 5A 0.43759 + 1A -> 6A -0.55432 + 1B -> 5B 0.55436 + 1B -> 6B -0.43754 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.1977 eV 87.33 nm f=0.0000 =2.000 - 1A -> 5A 0.46757 - 1A -> 6A 0.53021 - 1B -> 5B -0.53017 - 1B -> 6B -0.46762 + Excited State 7: 3.000-?Sym 14.2673 eV 86.90 nm f=0.0000 =2.000 + 1A -> 5A 0.55432 + 1A -> 6A 0.43759 + 1B -> 5B -0.43754 + 1B -> 6B -0.55436 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 15.7266 eV 78.84 nm f=0.0245 =0.000 - 1A -> 2A 0.10059 - 1A -> 4A -0.70467 - 1B -> 2B 0.10059 - 1B -> 4B -0.70467 + Excited State 8: 1.000-?Sym 16.1372 eV 76.83 nm f=0.1366 =0.000 + 1A -> 2A 0.14294 + 1A -> 4A -0.69235 + 1B -> 2B 0.14294 + 1B -> 4B -0.69235 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.8589 eV 73.54 nm f=0.7242 =0.000 - 1A -> 5A -0.69692 - 1A -> 6A 0.12352 - 1B -> 5B 0.12358 - 1B -> 6B -0.69691 + Excited State 9: 1.000-?Sym 16.9289 eV 73.24 nm f=0.7919 =0.000 + 1A -> 5A -0.53515 + 1A -> 6A 0.46217 + 1B -> 5B 0.46222 + 1B -> 6B -0.53511 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.8589 eV 73.54 nm f=0.7242 =0.000 - 1A -> 5A -0.12352 - 1A -> 6A -0.69692 - 1B -> 5B -0.69691 - 1B -> 6B -0.12358 + Excited State 10: 1.000-?Sym 16.9289 eV 73.24 nm f=0.7919 =0.000 + 1A -> 5A 0.46217 + 1A -> 6A 0.53515 + 1B -> 5B 0.53511 + 1B -> 6B 0.46222 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 8.4 + Leave Link 914 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 18 2.645617 - Leave Link 108 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -12656,7 +12566,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 511.6888778 511.6888778 - Leave Link 202 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -12670,7 +12580,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:39:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -12681,14 +12591,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -12705,7 +12615,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.08025478065608 - Leave Link 401 at Mon Jan 11 09:39:39 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -12795,7 +12705,7 @@ KE= 7.924379507314D-01 PE=-2.690035345469D+00 EE= 4.532500155471D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:39:40 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:46 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -12807,10 +12717,10 @@ **** Warning!!: The largest beta MO coefficient is 0.14737340D+02 - Leave Link 801 at Mon Jan 11 09:39:40 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -12822,147 +12732,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 9 was old state 10 - New state 10 was old state 9 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.137075892713325 - Root 2 : 8.278624491060755 - Root 3 : 11.379011013397910 - Root 4 : 13.235378942756460 - Root 5 : 13.370278058977090 - Root 6 : 14.093795192165680 - Root 7 : 14.093795192177050 - Root 8 : 15.423150199318290 - Root 9 : 16.720059714056080 - Root 10 : 16.720059714069590 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004567926574226 - Root 4 not converged, maximum delta is 0.004521118513776 - Root 5 not converged, maximum delta is 0.001411347578134 - Root 6 not converged, maximum delta is 0.004883688828370 - Root 7 not converged, maximum delta is 0.004883688828355 - Root 8 not converged, maximum delta is 0.001074495365599 - Root 9 not converged, maximum delta is 0.047840005802411 - Root 10 not converged, maximum delta is 0.047840005802400 + Root 1 : 2.888161031926163 + Root 2 : 8.978287823579830 + Root 3 : 11.423771045497940 + Root 4 : 13.309995281267550 + Root 5 : 13.482593214871150 + Root 6 : 14.161926597973870 + Root 7 : 14.161926597984040 + Root 8 : 15.841089005629240 + Root 9 : 16.787876608911120 + Root 10 : 16.787876608927180 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002683299366571 + Root 2 not converged, maximum delta is 0.003569601697323 + Root 3 not converged, maximum delta is 0.003182164794683 + Root 4 not converged, maximum delta is 0.003664248970443 + Root 5 not converged, maximum delta is 0.002935203696111 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.001787700059379 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.137235138022394 Change is -0.000159245309068 - Root 2 : 8.278569582533381 Change is -0.000054908527375 - Root 3 : 11.378027295266410 Change is -0.000983718131499 - Root 4 : 13.234129671336310 Change is -0.001249271420155 - Root 5 : 13.369820723706760 Change is -0.000457335270322 - Root 6 : 14.093594232380890 Change is -0.000200959784798 - Root 7 : 14.093594232393250 Change is -0.000200959783795 - Root 8 : 15.422643657859770 Change is -0.000506541458529 - Root 9 : 16.719637242195650 Change is -0.000422471860433 - Root 10 : 16.719637242208260 Change is -0.000422471861330 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001268427083934 - Root 4 has converged. - Root 5 has converged. - Root 6 not converged, maximum delta is 0.033645111626498 - Root 7 not converged, maximum delta is 0.033645111626582 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.054874188507029 - Root 10 not converged, maximum delta is 0.054874188507087 - Excitation Energies [eV] at current iteration: - Root 1 : -1.137234093389990 Change is 0.000001044632404 - Root 2 : 8.278569544850376 Change is -0.000000037683006 - Root 3 : 11.377988222018470 Change is -0.000039073247939 - Root 4 : 13.234107888142770 Change is -0.000021783193539 - Root 5 : 13.369820441008190 Change is -0.000000282698570 - Root 6 : 14.093593832388440 Change is -0.000000399992443 - Root 7 : 14.093593832400140 Change is -0.000000399993107 - Root 8 : 15.422640498440630 Change is -0.000003159419132 - Root 9 : 16.719635653630500 Change is -0.000001588565151 - Root 10 : 16.719635653642910 Change is -0.000001588565351 - Iteration 4 Dimension 62 NMult 56 NNew 6 + Root 1 : 2.886992374879368 Change is -0.001168657046795 + Root 2 : 8.977119287025920 Change is -0.001168536553912 + Root 3 : 11.422171360806140 Change is -0.001599684691793 + Root 4 : 13.308695212073090 Change is -0.001300069194459 + Root 5 : 13.481978112213210 Change is -0.000615102657934 + Root 6 : 14.161606293357270 Change is -0.000320304616604 + Root 7 : 14.161606293367460 Change is -0.000320304616586 + Root 8 : 15.840473277903700 Change is -0.000615727725539 + Root 9 : 16.787687676984120 Change is -0.000188931927003 + Root 10 : 16.787687677000150 Change is -0.000188931927027 + Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. + DSYEVD-2 returned Info= 53 IAlg= 4 N= 26 NDim= 26 NE2= 931004 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001059796433338 + Root 4 not converged, maximum delta is 0.001006402058788 + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 has converged. + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 2.886989106878703 Change is -0.000003268000666 + Root 2 : 8.977118729381946 Change is -0.000000557643973 + Root 3 : 11.422139676696490 Change is -0.000031684109655 + Root 4 : 13.308674267434640 Change is -0.000020944638448 + Root 5 : 13.481975457483900 Change is -0.000002654729316 + Root 6 : 14.161606293357270 Change is -0.000000000000003 + Root 7 : 14.161606293367440 Change is -0.000000000000021 + Root 8 : 15.840468654850830 Change is -0.000004623052870 + Root 9 : 16.787687676984050 Change is -0.000000000000069 + Root 10 : 16.787687677000160 Change is 0.000000000000012 + Iteration 4 Dimension 28 NMult 26 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.023887470714276 - Root 7 not converged, maximum delta is 0.023887470714392 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.149899543488278 - Root 10 not converged, maximum delta is 0.149899543488310 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.137234093390636 Change is -0.000000000000646 - Root 2 : 8.278569544850523 Change is 0.000000000000148 - Root 3 : 11.377987564132580 Change is -0.000000657885897 - Root 4 : 13.234107888142740 Change is -0.000000000000029 - Root 5 : 13.369820441008040 Change is -0.000000000000153 - Root 6 : 14.093593831381730 Change is -0.000000001006711 - Root 7 : 14.093593831393190 Change is -0.000000001006956 - Root 8 : 15.422640498440450 Change is -0.000000000000184 - Root 9 : 16.719635649171910 Change is -0.000000004458586 - Root 10 : 16.719635649184030 Change is -0.000000004458873 + Root 1 : 2.886989106878686 Change is -0.000000000000017 + Root 2 : 8.977118729381852 Change is -0.000000000000094 + Root 3 : 11.422138527230640 Change is -0.000001149465853 + Root 4 : 13.308674170077690 Change is -0.000000097356948 + Root 5 : 13.481975457483950 Change is 0.000000000000051 + Root 6 : 14.161606293357260 Change is -0.000000000000009 + Root 7 : 14.161606293367410 Change is -0.000000000000021 + Root 8 : 15.840468654850820 Change is -0.000000000000009 + Root 9 : 16.787687676984060 Change is 0.000000000000009 + Root 10 : 16.787687677000130 Change is -0.000000000000036 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.836 Y2= 0.836 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.039 Y2= 0.039 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.006 Y2= 0.006 X2-Y2-1=-9.99D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.014 Y2= 0.014 X2-Y2-1=-9.99D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.7251 2.9759 0.6036 + 2 0.0000 0.0000 2.0363 4.1465 0.9120 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.2109 0.0445 0.0168 - 9 -1.3187 -0.2003 0.0000 1.7790 0.7287 - 10 0.2003 -1.3187 0.0000 1.7790 0.7287 + 8 0.0000 0.0000 0.5687 0.3235 0.1255 + 9 1.3844 -0.1388 0.0000 1.9359 0.7962 + 10 0.1388 1.3844 0.0000 1.9359 0.7962 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5190 0.2694 0.5903 + 2 0.0000 0.0000 -0.4256 0.1811 0.3660 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1319 0.0174 0.0205 - 9 0.6848 0.1040 0.0000 0.4798 0.5206 - 10 -0.1040 0.6848 0.0000 0.4798 0.5206 + 8 0.0000 0.0000 -0.1189 0.0141 0.0162 + 9 -0.6571 0.0659 0.0000 0.4361 0.4712 + 10 -0.0659 -0.6571 0.0000 0.4361 0.4712 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -12973,20 +12880,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 -0.1376 0.9059 0.0000 - 10 -0.9059 -0.1376 0.0000 + 9 -0.0871 -0.8692 0.0000 + 10 0.8692 -0.0871 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3731 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1259 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8759 -0.8759 -0.7494 0.0000 0.0000 0.0000 + 4 -0.8343 -0.8343 -0.6784 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.3490 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.9059 0.1376 - 10 0.0000 0.0000 0.0000 0.0000 -0.1376 0.9059 + 8 0.0000 0.0000 -0.3147 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.8692 0.0871 + 10 0.0000 0.0000 0.0000 0.0000 -0.0871 -0.8692 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -13011,98 +12918,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 -128.2828 128.2828 0.0000 0.0000 - 10 128.2828 -128.2828 0.0000 0.0000 + 9 85.3187 -85.3189 0.0000 -0.0001 + 10 -85.3189 85.3187 0.0000 -0.0001 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8953 0.8953 0.5969 + 2 0.0000 0.0000 -0.8666 0.8666 0.5777 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0278 0.0278 0.0185 - 9 -0.9030 -0.0208 0.0000 0.9239 0.6159 - 10 -0.0208 -0.9030 0.0000 0.9239 0.6159 + 8 0.0000 0.0000 -0.0676 0.0676 0.0451 + 9 -0.9096 -0.0091 0.0000 0.9188 0.6125 + 10 -0.0091 -0.9096 0.0000 0.9188 0.6125 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.1372 eV -1090.23 nm f=-0.0000 =2.000 - 1A -> 2A -0.91218 - 1A -> 4A 0.28114 - 1B -> 2B 0.91218 - 1B -> 4B -0.28114 - 1A <- 2A -0.60221 - 1A <- 4A 0.22340 - 1B <- 2B 0.60221 - 1B <- 4B -0.22340 + Excited State 1: 3.000-?Sym 2.8870 eV 429.46 nm f=0.0000 =2.000 + 1A -> 2A -0.68781 + 1A -> 4A 0.15926 + 1B -> 2B 0.68781 + 1B -> 4B -0.15926 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.10815624452 + Total Energy, E(CIS) = -0.960268756661 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 8.2786 eV 149.77 nm f=0.6036 =0.000 - 1A -> 2A 0.71528 - 1B -> 2B 0.71528 - 1A <- 2A -0.12968 - 1B <- 2B -0.12968 + Excited State 2: 1.000-?Sym 8.9771 eV 138.11 nm f=0.9120 =0.000 + 1A -> 2A 0.69084 + 1A -> 4A 0.14816 + 1B -> 2B 0.69084 + 1B -> 4B 0.14816 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.3780 eV 108.97 nm f=0.0000 =2.000 - 1A -> 3A -0.70480 - 1B -> 3B 0.70480 + Excited State 3: 3.000-?Sym 11.4221 eV 108.55 nm f=0.0000 =2.000 + 1A -> 3A -0.70447 + 1B -> 3B 0.70447 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.2341 eV 93.69 nm f=0.0000 =0.000 - 1A -> 3A 0.70751 - 1B -> 3B 0.70751 + Excited State 4: 1.000-?Sym 13.3087 eV 93.16 nm f=0.0000 =0.000 + 1A -> 3A 0.70652 + 1B -> 3B 0.70652 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 13.3698 eV 92.73 nm f=0.0000 =2.000 - 1A -> 2A -0.17940 - 1A -> 4A -0.68295 - 1B -> 2B 0.17940 - 1B -> 4B 0.68295 + Excited State 5: 3.000-?Sym 13.4820 eV 91.96 nm f=0.0000 =2.000 + 1A -> 2A -0.16225 + 1A -> 4A -0.68543 + 1B -> 2B 0.16225 + 1B -> 4B 0.68543 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.0936 eV 87.97 nm f=0.0000 =2.000 - 1A -> 5A -0.68337 - 1A -> 6A 0.18115 - 1B -> 5B 0.68337 - 1B -> 6B -0.18116 + Excited State 6: 3.000-?Sym 14.1616 eV 87.55 nm f=0.0000 =2.000 + 1A -> 5A -0.67942 + 1A -> 6A 0.19292 + 1B -> 5B 0.67942 + 1B -> 6B -0.19293 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.0936 eV 87.97 nm f=0.0000 =2.000 - 1A -> 5A 0.18115 - 1A -> 6A 0.68337 - 1B -> 5B -0.18116 - 1B -> 6B -0.68337 + Excited State 7: 3.000-?Sym 14.1616 eV 87.55 nm f=0.0000 =2.000 + 1A -> 5A 0.19292 + 1A -> 6A 0.67942 + 1B -> 5B -0.19293 + 1B -> 6B -0.67942 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 15.4226 eV 80.39 nm f=0.0168 =0.000 - 1A -> 2A 0.10263 - 1A -> 4A -0.70456 - 1B -> 2B 0.10263 - 1B -> 4B -0.70456 + Excited State 8: 1.000-?Sym 15.8405 eV 78.27 nm f=0.1255 =0.000 + 1A -> 2A 0.14771 + 1A -> 4A -0.69136 + 1B -> 2B 0.14771 + 1B -> 4B -0.69136 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.7196 eV 74.15 nm f=0.7287 =0.000 - 1A -> 5A -0.70606 - 1B -> 5B -0.70606 + Excited State 9: 1.000-?Sym 16.7877 eV 73.85 nm f=0.7962 =0.000 + 1A -> 5A 0.69554 + 1A -> 6A -0.12736 + 1B -> 5B 0.69554 + 1B -> 6B -0.12736 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.7196 eV 74.15 nm f=0.7287 =0.000 - 1A -> 6A -0.70606 - 1B -> 6B -0.70606 + Excited State 10: 1.000-?Sym 16.7877 eV 73.85 nm f=0.7962 =0.000 + 1A -> 5A 0.12736 + 1A -> 6A 0.69554 + 1B -> 5B 0.12736 + 1B -> 6B 0.69554 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:39:49 2021, MaxMem= 33554432 cpu: 8.3 + Leave Link 914 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 19 2.740103 - Leave Link 108 at Mon Jan 11 09:39:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -13125,7 +13032,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188 - Leave Link 202 at Mon Jan 11 09:39:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -13139,7 +13046,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:39:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -13150,14 +13057,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:00:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -13174,7 +13081,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.07229583658585 - Leave Link 401 at Mon Jan 11 09:39:50 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:00:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -13263,7 +13170,7 @@ KE= 7.817179326688D-01 PE=-2.648504957103D+00 EE= 4.443584307825D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:39:52 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:00:54 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -13275,10 +13182,10 @@ **** Warning!!: The largest beta MO coefficient is 0.13992620D+02 - Leave Link 801 at Mon Jan 11 09:39:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:00:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -13290,144 +13197,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.876674866733643 - Root 2 : 8.007317401020936 - Root 3 : 11.304818478961640 - Root 4 : 13.143813700669690 - Root 5 : 13.164007140012120 - Root 6 : 14.002504691488650 - Root 7 : 14.002504691497890 - Root 8 : 15.141717546626780 - Root 9 : 16.592416499283260 - Root 10 : 16.592416499295730 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 2.501709998627968 + Root 2 : 8.775749318242640 + Root 3 : 11.348531644543610 + Root 4 : 13.216353841034910 + Root 5 : 13.275019526311520 + Root 6 : 14.068997913965610 + Root 7 : 14.068997913974530 + Root 8 : 15.566023081685000 + Root 9 : 16.658415306950640 + Root 10 : 16.658415306961890 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002435414098076 + Root 2 not converged, maximum delta is 0.003389378490601 + Root 3 not converged, maximum delta is 0.003115613421314 + Root 4 not converged, maximum delta is 0.003931813305820 + Root 5 not converged, maximum delta is 0.003057808072609 + Root 6 not converged, maximum delta is 0.002214961774336 + Root 7 not converged, maximum delta is 0.002214961774330 + Root 8 not converged, maximum delta is 0.001515198828686 + Root 9 not converged, maximum delta is 0.001036811585011 + Root 10 not converged, maximum delta is 0.001036811585071 + Excitation Energies [eV] at current iteration: + Root 1 : 2.500394170140573 Change is -0.001315828487395 + Root 2 : 8.774690039624476 Change is -0.001059278618164 + Root 3 : 11.347073188576030 Change is -0.001458455967582 + Root 4 : 13.215161854956140 Change is -0.001191986078767 + Root 5 : 13.274394020383930 Change is -0.000625505927591 + Root 6 : 14.068688440122470 Change is -0.000309473843141 + Root 7 : 14.068688440131450 Change is -0.000309473843081 + Root 8 : 15.565589431553470 Change is -0.000433650131532 + Root 9 : 16.657980010961340 Change is -0.000435295989297 + Root 10 : 16.657980010972650 Change is -0.000435295989236 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.004362455956810 - Root 4 not converged, maximum delta is 0.004551582128029 - Root 5 not converged, maximum delta is 0.001530702288877 - Root 6 not converged, maximum delta is 0.154365625121066 - Root 7 not converged, maximum delta is 0.154365625121026 - Root 8 not converged, maximum delta is 0.001065604308296 - Root 9 not converged, maximum delta is 0.112460324610094 - Root 10 not converged, maximum delta is 0.112460324610057 - Excitation Energies [eV] at current iteration: - Root 1 : -1.876735702823000 Change is -0.000060836089357 - Root 2 : 8.007254116147021 Change is -0.000063284873915 - Root 3 : 11.303820206836940 Change is -0.000998272124702 - Root 4 : 13.142607601500590 Change is -0.001206099169105 - Root 5 : 13.163547827815930 Change is -0.000459312196195 - Root 6 : 14.002280584974090 Change is -0.000224106514553 - Root 7 : 14.002280584982720 Change is -0.000224106515172 - Root 8 : 15.141339442491590 Change is -0.000378104135191 - Root 9 : 16.592025688588110 Change is -0.000390810695154 - Root 10 : 16.592025688598940 Change is -0.000390810696783 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001389288153911 - Root 4 has converged. + Root 3 not converged, maximum delta is 0.001128571961384 + Root 4 not converged, maximum delta is 0.001052104398024 Root 5 has converged. - Root 6 not converged, maximum delta is 0.159312103992730 - Root 7 not converged, maximum delta is 0.159312103992620 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.123461051492490 - Root 10 not converged, maximum delta is 0.123461051492506 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.876733926599136 Change is 0.000001776223864 - Root 2 : 8.007254077817109 Change is -0.000000038329912 - Root 3 : 11.303779095356340 Change is -0.000041111480596 - Root 4 : 13.142585135766580 Change is -0.000022465734005 - Root 5 : 13.163547486341770 Change is -0.000000341474155 - Root 6 : 14.002280162513910 Change is -0.000000422460186 - Root 7 : 14.002280162523140 Change is -0.000000422459573 - Root 8 : 15.141337819183960 Change is -0.000001623307628 - Root 9 : 16.592024770454230 Change is -0.000000918133880 - Root 10 : 16.592024770465690 Change is -0.000000918133258 - Iteration 4 Dimension 62 NMult 56 NNew 6 - CISAX will form 6 AO SS matrices at one time. - NMat= 6 NSing= 6 JSym2X= 0. + Root 1 : 2.500390288251104 Change is -0.000003881889469 + Root 2 : 8.774688918849844 Change is -0.000001120774633 + Root 3 : 11.347040720732420 Change is -0.000032467843609 + Root 4 : 13.215139475338590 Change is -0.000022379617551 + Root 5 : 13.274391423512550 Change is -0.000002596871372 + Root 6 : 14.068688175627610 Change is -0.000000264494866 + Root 7 : 14.068688175636450 Change is -0.000000264494999 + Root 8 : 15.565586597713640 Change is -0.000002833839827 + Root 9 : 16.657979752563110 Change is -0.000000258398231 + Root 10 : 16.657979752574470 Change is -0.000000258398189 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.003670321178056 - Root 7 not converged, maximum delta is 0.003670321177977 + Root 6 not converged, maximum delta is 0.001043579360351 + Root 7 not converged, maximum delta is 0.001043579360351 Root 8 has converged. - Root 9 not converged, maximum delta is 0.013256118310331 - Root 10 not converged, maximum delta is 0.013256118310396 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.876733926599750 Change is -0.000000000000614 - Root 2 : 8.007254077817134 Change is 0.000000000000026 - Root 3 : 11.303778313544280 Change is -0.000000781812062 - Root 4 : 13.142585135766580 Change is 0.000000000000000 - Root 5 : 13.163547486341740 Change is -0.000000000000024 - Root 6 : 14.002280161826570 Change is -0.000000000687342 - Root 7 : 14.002280161835850 Change is -0.000000000687297 - Root 8 : 15.141337819183980 Change is 0.000000000000024 - Root 9 : 16.592024769180180 Change is -0.000000001274043 - Root 10 : 16.592024769192480 Change is -0.000000001273209 - Convergence achieved on expansion vectors. + Root 1 : 2.500390288251086 Change is -0.000000000000018 + Root 2 : 8.774688918849849 Change is 0.000000000000006 + Root 3 : 11.347039449090150 Change is -0.000001271642277 + Root 4 : 13.215139373163210 Change is -0.000000102175383 + Root 5 : 13.274391423512550 Change is -0.000000000000006 + Root 6 : 14.068688175627590 Change is -0.000000000000012 + Root 7 : 14.068688175636510 Change is 0.000000000000066 + Root 8 : 15.565586597713650 Change is 0.000000000000012 + Root 9 : 16.657979752563080 Change is -0.000000000000030 + Root 10 : 16.657979752574410 Change is -0.000000000000060 + Convergence on energies, max DE= 1.27D-06. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.320 Y2= 0.320 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.045 Y2= 0.045 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 5 X2= 1.006 Y2= 0.006 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.014 Y2= 0.014 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.7551 3.0805 0.6043 + 2 0.0000 0.0000 2.0977 4.4005 0.9460 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.1703 0.0290 0.0108 - 9 -1.2725 0.4285 0.0000 1.8030 0.7329 - 10 -0.4285 -1.2725 0.0000 1.8030 0.7329 + 8 0.0000 0.0000 0.5504 0.3030 0.1155 + 9 1.3296 -0.4390 0.0000 1.9605 0.8001 + 10 0.4390 1.3296 0.0000 1.9605 0.8001 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5106 0.2607 0.5906 + 2 0.0000 0.0000 -0.4160 0.1731 0.3578 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1079 0.0116 0.0139 - 9 0.6522 -0.2196 0.0000 0.4736 0.5178 - 10 0.2196 0.6522 0.0000 0.4736 0.5178 + 8 0.0000 0.0000 -0.0976 0.0095 0.0111 + 9 -0.6234 0.2058 0.0000 0.4310 0.4694 + 10 -0.2058 -0.6234 0.0000 0.4310 0.4694 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -13438,20 +13345,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.3009 0.8935 0.0000 - 10 -0.8935 0.3009 0.0000 + 9 -0.2820 -0.8541 0.0000 + 10 0.8541 -0.2820 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3991 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1400 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 4 -0.8833 -0.8833 -0.7544 0.0000 0.0000 0.0000 + 4 -0.8419 -0.8419 -0.6830 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.2956 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.8935 -0.3009 - 10 0.0000 0.0000 0.0000 0.0000 0.3009 0.8935 + 8 0.0000 0.0000 -0.2674 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.8541 0.2820 + 10 0.0000 0.0000 0.0000 0.0000 -0.2820 -0.8541 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -13476,102 +13383,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 270.7596 -270.7596 0.0000 0.0000 - 10 -270.7596 270.7596 0.0000 0.0000 + 9 265.1606 -265.1605 0.0000 0.0000 + 10 -265.1605 265.1606 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8961 0.8961 0.5974 + 2 0.0000 0.0000 -0.8727 0.8727 0.5818 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0184 0.0184 0.0122 - 9 -0.8299 -0.0941 0.0000 0.9240 0.6160 - 10 -0.0941 -0.8299 0.0000 0.9240 0.6160 + 8 0.0000 0.0000 -0.0537 0.0537 0.0358 + 9 -0.8289 -0.0904 0.0000 0.9192 0.6128 + 10 -0.0904 -0.8289 0.0000 0.9192 0.6128 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.8767 eV -660.64 nm f=-0.0000 =2.000 - 1A -> 2A -0.77897 - 1A -> 4A 0.22195 - 1B -> 2B 0.77897 - 1B -> 4B -0.22195 - 1A <- 2A -0.36742 - 1A <- 4A 0.14971 - 1B <- 2B 0.36742 - 1B <- 4B -0.14971 + Excited State 1: 3.000-?Sym 2.5004 eV 495.86 nm f=0.0000 =2.000 + 1A -> 2A -0.68931 + 1A -> 4A 0.15287 + 1B -> 2B 0.68931 + 1B -> 4B -0.15287 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.12644750038 + Total Energy, E(CIS) = -0.965591138301 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 8.0073 eV 154.84 nm f=0.6043 =0.000 - 1A -> 2A 0.71722 - 1B -> 2B 0.71722 - 1A <- 2A -0.13996 - 1B <- 2B -0.13996 + Excited State 2: 1.000-?Sym 8.7747 eV 141.30 nm f=0.9460 =0.000 + 1A -> 2A 0.68995 + 1A -> 4A 0.15228 + 1B -> 2B 0.68995 + 1B -> 4B 0.15228 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.3038 eV 109.68 nm f=0.0000 =2.000 - 1A -> 3A -0.70488 - 1B -> 3B 0.70488 + Excited State 3: 3.000-?Sym 11.3470 eV 109.27 nm f=0.0000 =2.000 + 1A -> 3A -0.70455 + 1B -> 3B 0.70455 Excited state symmetry could not be determined. - Excited State 4: 1.000-?Sym 13.1426 eV 94.34 nm f=0.0000 =0.000 - 1A -> 3A 0.70747 - 1B -> 3B 0.70747 + Excited State 4: 1.000-?Sym 13.2151 eV 93.82 nm f=0.0000 =0.000 + 1A -> 3A 0.70649 + 1B -> 3B 0.70649 Excited state symmetry could not be determined. - Excited State 5: 3.000-?Sym 13.1635 eV 94.19 nm f=0.0000 =2.000 - 1A -> 2A -0.17295 - 1A -> 4A -0.68476 - 1B -> 2B 0.17295 - 1B -> 4B 0.68476 + Excited State 5: 3.000-?Sym 13.2744 eV 93.40 nm f=0.0000 =2.000 + 1A -> 2A -0.15574 + 1A -> 4A -0.68703 + 1B -> 2B 0.15574 + 1B -> 4B 0.68703 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 14.0023 eV 88.55 nm f=0.0000 =2.000 - 1A -> 5A -0.64727 - 1A -> 6A -0.28443 - 1B -> 5B 0.63540 - 1B -> 6B 0.31004 + Excited State 6: 3.000-?Sym 14.0687 eV 88.13 nm f=0.0000 =2.000 + 1A -> 5A -0.64204 + 1A -> 6A -0.29442 + 1B -> 5B 0.62978 + 1B -> 6B 0.31980 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.0023 eV 88.55 nm f=0.0000 =2.000 - 1A -> 5A -0.28443 - 1A -> 6A 0.64727 - 1B -> 5B 0.31004 - 1B -> 6B -0.63540 + Excited State 7: 3.000-?Sym 14.0687 eV 88.13 nm f=0.0000 =2.000 + 1A -> 5A -0.29442 + 1A -> 6A 0.64204 + 1B -> 5B 0.31980 + 1B -> 6B -0.62978 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 15.1413 eV 81.88 nm f=0.0108 =0.000 - 1A -> 2A 0.10410 - 1A -> 4A -0.70451 - 1B -> 2B 0.10410 - 1B -> 4B -0.70451 + Excited State 8: 1.000-?Sym 15.5656 eV 79.65 nm f=0.1155 =0.000 + 1A -> 2A 0.15186 + 1A -> 4A -0.69047 + 1B -> 2B 0.15186 + 1B -> 4B -0.69047 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.5920 eV 74.73 nm f=0.7329 =0.000 - 1A -> 5A -0.67758 - 1A -> 6A -0.20446 - 1B -> 5B -0.66888 - 1B -> 6B -0.23133 + Excited State 9: 1.000-?Sym 16.6580 eV 74.43 nm f=0.8001 =0.000 + 1A -> 5A 0.67574 + 1A -> 6A 0.20825 + 1B -> 5B 0.66689 + 1B -> 6B 0.23505 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.5920 eV 74.73 nm f=0.7329 =0.000 - 1A -> 5A 0.20446 - 1A -> 6A -0.67758 - 1B -> 5B 0.23133 - 1B -> 6B -0.66888 + Excited State 10: 1.000-?Sym 16.6580 eV 74.43 nm f=0.8001 =0.000 + 1A -> 5A -0.20825 + 1A -> 6A 0.67574 + 1B -> 5B -0.23505 + 1B -> 6B 0.66689 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 8.3 + Leave Link 914 at Wed Jan 20 17:00:59 2021, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 20 2.834589 - Leave Link 108 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -13594,7 +13497,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 445.7378669 445.7378669 - Leave Link 202 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -13608,7 +13511,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:40:00 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -13619,14 +13522,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -13643,7 +13546,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.06464711556371 - Leave Link 401 at Mon Jan 11 09:40:01 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:01:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -13732,7 +13635,7 @@ KE= 7.722584020323D-01 PE=-2.609730898459D+00 EE= 4.358491723352D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:40:02 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:02 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -13744,10 +13647,10 @@ **** Warning!!: The largest beta MO coefficient is 0.13321665D+02 - Leave Link 801 at Mon Jan 11 09:40:02 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -13759,147 +13662,170 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 4 was old state 5 New state 5 was old state 4 Excitation Energies [eV] at current iteration: - Root 1 : -2.311374418541192 - Root 2 : 7.745692170067941 - Root 3 : 11.236561245547470 - Root 4 : 12.972459699500830 - Root 5 : 13.057832248407510 - Root 6 : 13.923072989657720 - Root 7 : 13.923072989669260 - Root 8 : 14.881694573469240 - Root 9 : 16.475695309292130 - Root 10 : 16.475695309305300 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.004112286722577 - Root 4 not converged, maximum delta is 0.001325335983111 - Root 5 not converged, maximum delta is 0.004532276996515 - Root 6 not converged, maximum delta is 0.006105111810421 - Root 7 not converged, maximum delta is 0.006105111810401 - Root 8 not converged, maximum delta is 0.001080750325874 - Root 9 not converged, maximum delta is 0.024024387944087 - Root 10 not converged, maximum delta is 0.024024387944065 + Root 1 : 2.137698617004911 + Root 2 : 8.585796944357320 + Root 3 : 11.279395104342160 + Root 4 : 13.082475313055440 + Root 5 : 13.128305606649150 + Root 6 : 13.987944187027890 + Root 7 : 13.987944187040100 + Root 8 : 15.311727640588200 + Root 9 : 16.539565385709180 + Root 10 : 16.539565385724490 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002214209265542 + Root 2 not converged, maximum delta is 0.003243456556835 + Root 3 not converged, maximum delta is 0.003088865433380 + Root 4 not converged, maximum delta is 0.003125806335210 + Root 5 not converged, maximum delta is 0.004180269135518 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.001681034933692 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.311523557530044 Change is -0.000149138988853 - Root 2 : 7.745617386929865 Change is -0.000074783138076 - Root 3 : 11.235690151119450 Change is -0.000871094428024 - Root 4 : 12.972081345904320 Change is -0.000378353596505 - Root 5 : 13.056688801704070 Change is -0.001143446703440 - Root 6 : 13.922844769046790 Change is -0.000228220610922 - Root 7 : 13.922844769058470 Change is -0.000228220610792 - Root 8 : 14.881274206512200 Change is -0.000420366957043 - Root 9 : 16.475339139112680 Change is -0.000356170179451 - Root 10 : 16.475339139125060 Change is -0.000356170180237 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. + Root 1 : 2.136503706033096 Change is -0.001194910971816 + Root 2 : 8.584832104816988 Change is -0.000964839540332 + Root 3 : 11.278101049331380 Change is -0.001294055010775 + Root 4 : 13.081816539790680 Change is -0.000658773264762 + Root 5 : 13.127230138800530 Change is -0.001075467848620 + Root 6 : 13.987633369533520 Change is -0.000310817494362 + Root 7 : 13.987633369545710 Change is -0.000310817494386 + Root 8 : 15.311245353749690 Change is -0.000482286838512 + Root 9 : 16.539146729625550 Change is -0.000418656083630 + Root 10 : 16.539146729640840 Change is -0.000418656083660 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001454690962165 + Root 3 not converged, maximum delta is 0.001235583438179 Root 4 has converged. - Root 5 has converged. - Root 6 not converged, maximum delta is 0.075414376450694 - Root 7 not converged, maximum delta is 0.075414376450648 + Root 5 not converged, maximum delta is 0.001081169828999 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.148546380165448 - Root 10 not converged, maximum delta is 0.148546380165391 + Root 9 not converged, maximum delta is 0.001081722260180 + Root 10 not converged, maximum delta is 0.001081722260173 Excitation Energies [eV] at current iteration: - Root 1 : -2.311514547329746 Change is 0.000009010200298 - Root 2 : 7.745617313704255 Change is -0.000000073225610 - Root 3 : 11.235649028845120 Change is -0.000041122274322 - Root 4 : 12.972080955450420 Change is -0.000000390453908 - Root 5 : 13.056665791925950 Change is -0.000023009778120 - Root 6 : 13.922844606186140 Change is -0.000000162860647 - Root 7 : 13.922844606197550 Change is -0.000000162860919 - Root 8 : 14.881272631941230 Change is -0.000001574570970 - Root 9 : 16.475337655329230 Change is -0.000001483783457 - Root 10 : 16.475337655341710 Change is -0.000001483783348 - Iteration 4 Dimension 60 NMult 56 NNew 4 + Root 1 : 2.136500549041666 Change is -0.000003156991429 + Root 2 : 8.584828269873611 Change is -0.000003834943375 + Root 3 : 11.278066145264970 Change is -0.000034904066409 + Root 4 : 13.081814059664370 Change is -0.000002480126314 + Root 5 : 13.127206752254470 Change is -0.000023386546055 + Root 6 : 13.987633369533530 Change is 0.000000000000006 + Root 7 : 13.987633369545730 Change is 0.000000000000018 + Root 8 : 15.311242940592840 Change is -0.000002413156849 + Root 9 : 16.539146729625560 Change is 0.000000000000012 + Root 10 : 16.539146729640890 Change is 0.000000000000054 + Iteration 4 Dimension 30 NMult 26 NNew 4 CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4 JSym2X= 0. - DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 404778 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.072749496856382 - Root 7 not converged, maximum delta is 0.072749496856359 + Root 6 not converged, maximum delta is 0.012636485954842 + Root 7 not converged, maximum delta is 0.012636485954847 Root 8 has converged. - Root 9 not converged, maximum delta is 0.124433730006852 - Root 10 not converged, maximum delta is 0.124433730006821 + Root 9 not converged, maximum delta is 0.001128560431873 + Root 10 not converged, maximum delta is 0.001128560431872 Excitation Energies [eV] at current iteration: - Root 1 : -2.311514547330769 Change is -0.000000000001023 - Root 2 : 7.745617313704151 Change is -0.000000000000104 - Root 3 : 11.235648233616730 Change is -0.000000795228394 - Root 4 : 12.972080955450400 Change is -0.000000000000020 - Root 5 : 13.056665791926000 Change is 0.000000000000051 - Root 6 : 13.922844606175290 Change is -0.000000000010855 - Root 7 : 13.922844606187000 Change is -0.000000000010556 - Root 8 : 14.881272631941220 Change is -0.000000000000006 - Root 9 : 16.475337651752910 Change is -0.000000003576316 - Root 10 : 16.475337651766080 Change is -0.000000003575633 + Root 1 : 2.136500549041660 Change is -0.000000000000006 + Root 2 : 8.584828269873618 Change is 0.000000000000006 + Root 3 : 11.278064738011890 Change is -0.000001407253086 + Root 4 : 13.081814059664350 Change is -0.000000000000012 + Root 5 : 13.127206648795340 Change is -0.000000103459133 + Root 6 : 13.987633363948260 Change is -0.000000005585271 + Root 7 : 13.987633363960460 Change is -0.000000005585264 + Root 8 : 15.311242940592800 Change is -0.000000000000036 + Root 9 : 16.539146345439680 Change is -0.000000384185885 + Root 10 : 16.539146345454990 Change is -0.000000384185897 + Iteration 5 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.012336679704927 + Root 7 not converged, maximum delta is 0.012336679704921 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001397276042869 + Root 10 not converged, maximum delta is 0.001397276042864 + Excitation Energies [eV] at current iteration: + Root 1 : 2.136500549041640 Change is -0.000000000000020 + Root 2 : 8.584828269873602 Change is -0.000000000000017 + Root 3 : 11.278064738011880 Change is -0.000000000000006 + Root 4 : 13.081814059664350 Change is -0.000000000000002 + Root 5 : 13.127206648795300 Change is -0.000000000000039 + Root 6 : 13.987633195944960 Change is -0.000000168003295 + Root 7 : 13.987633195957150 Change is -0.000000168003313 + Root 8 : 15.311242940592790 Change is -0.000000000000009 + Root 9 : 16.539146345435450 Change is -0.000000000004229 + Root 10 : 16.539146345450750 Change is -0.000000000004242 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.174 Y2= 0.174 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.051 Y2= 0.051 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.7832 3.1797 0.6034 + 2 0.0000 0.0000 2.1589 4.6609 0.9803 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.1304 0.0170 0.0062 - 9 -1.3505 0.0417 0.0000 1.8255 0.7368 - 10 -0.0417 -1.3505 0.0000 1.8255 0.7368 + 8 0.0000 0.0000 0.5329 0.2840 0.1065 + 9 1.4076 -0.0433 0.0000 1.9832 0.8036 + 10 0.0433 1.4076 0.0000 1.9832 0.8036 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5016 0.2516 0.5893 + 2 0.0000 0.0000 -0.4062 0.1650 0.3487 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0852 0.0073 0.0088 - 9 0.6834 -0.0211 0.0000 0.4675 0.5148 - 10 0.0211 0.6834 0.0000 0.4675 0.5148 + 8 0.0000 0.0000 -0.0774 0.0060 0.0071 + 9 -0.6525 0.0201 0.0000 0.4261 0.4674 + 10 -0.0201 -0.6525 0.0000 0.4261 0.4674 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -13910,20 +13836,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.0299 0.9686 0.0000 - 10 -0.9686 0.0299 0.0000 + 9 -0.0285 -0.9248 0.0000 + 10 0.9248 -0.0285 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4219 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1514 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8900 -0.8900 -0.7593 0.0000 0.0000 0.0000 + 5 -0.8489 -0.8489 -0.6874 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.2415 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.9686 -0.0299 - 10 0.0000 0.0000 0.0000 0.0000 0.0299 0.9686 + 8 0.0000 0.0000 -0.2195 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.9248 0.0285 + 10 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.9248 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -13948,102 +13874,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 28.5719 -28.5719 0.0000 0.0000 - 10 -28.5719 28.5719 0.0000 0.0000 + 9 28.3215 -28.3216 0.0000 0.0000 + 10 -28.3216 28.3215 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8945 0.8945 0.5963 + 2 0.0000 0.0000 -0.8769 0.8769 0.5846 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0111 0.0111 0.0074 - 9 -0.9230 -0.0009 0.0000 0.9238 0.6159 - 10 -0.0009 -0.9230 0.0000 0.9238 0.6159 + 8 0.0000 0.0000 -0.0413 0.0413 0.0275 + 9 -0.9184 -0.0009 0.0000 0.9193 0.6129 + 10 -0.0009 -0.9184 0.0000 0.9193 0.6129 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.3115 eV -536.38 nm f=-0.0000 =2.000 - 1A -> 2A -0.73806 - 1A -> 4A 0.19764 - 1B -> 2B 0.73806 - 1B -> 4B -0.19764 - 1A <- 2A -0.26602 - 1A <- 4A 0.11956 - 1B <- 2B 0.26602 - 1B <- 4B -0.11956 + Excited State 1: 3.000-?Sym 2.1365 eV 580.31 nm f=0.0000 =2.000 + 1A -> 2A -0.69068 + 1A -> 4A 0.14685 + 1B -> 2B 0.69068 + 1B -> 4B -0.14685 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.13378511863 + Total Energy, E(CIS) = -0.970323564476 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 7.7456 eV 160.07 nm f=0.6034 =0.000 - 1A -> 2A 0.71940 - 1B -> 2B 0.71940 - 1A <- 2A -0.15047 - 1B <- 2B -0.15047 + Excited State 2: 1.000-?Sym 8.5848 eV 144.42 nm f=0.9803 =0.000 + 1A -> 2A 0.68915 + 1A -> 4A 0.15587 + 1B -> 2B 0.68915 + 1B -> 4B 0.15587 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.2356 eV 110.35 nm f=0.0000 =2.000 - 1A -> 3A -0.70497 - 1B -> 3B 0.70497 + Excited State 3: 3.000-?Sym 11.2781 eV 109.93 nm f=0.0000 =2.000 + 1A -> 3A -0.70464 + 1B -> 3B 0.70464 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.9721 eV 95.58 nm f=0.0000 =2.000 - 1A -> 2A -0.16689 - 1A -> 4A -0.68640 - 1B -> 2B 0.16689 - 1B -> 4B 0.68640 + Excited State 4: 3.000-?Sym 13.0818 eV 94.78 nm f=0.0000 =2.000 + 1A -> 2A -0.14961 + 1A -> 4A -0.68847 + 1B -> 2B 0.14961 + 1B -> 4B 0.68847 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 13.0567 eV 94.96 nm f=0.0000 =0.000 - 1A -> 3A 0.70743 - 1B -> 3B 0.70743 + Excited State 5: 1.000-?Sym 13.1272 eV 94.45 nm f=0.0000 =0.000 + 1A -> 3A 0.70646 + 1B -> 3B 0.70646 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.9228 eV 89.05 nm f=0.0000 =2.000 - 1A -> 5A -0.49562 - 1A -> 6A 0.50425 - 1B -> 5B 0.16385 - 1B -> 6B 0.68780 + Excited State 6: 3.000-?Sym 13.9876 eV 88.64 nm f=0.0000 =2.000 + 1A -> 5A -0.50290 + 1A -> 6A 0.49603 + 1B -> 5B 0.17432 + 1B -> 6B 0.68452 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.9228 eV 89.05 nm f=0.0000 =2.000 - 1A -> 5A 0.50425 - 1A -> 6A 0.49562 - 1B -> 5B -0.68780 - 1B -> 6B 0.16385 + Excited State 7: 3.000-?Sym 13.9876 eV 88.64 nm f=0.0000 =2.000 + 1A -> 5A 0.49603 + 1A -> 6A 0.50290 + 1B -> 5B -0.68452 + 1B -> 6B 0.17432 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 14.8813 eV 83.32 nm f=0.0062 =0.000 - 1A -> 2A 0.10510 - 1A -> 4A -0.70451 - 1B -> 2B 0.10510 - 1B -> 4B -0.70451 + Excited State 8: 1.000-?Sym 15.3112 eV 80.98 nm f=0.1065 =0.000 + 1A -> 2A 0.15547 + 1A -> 4A -0.68967 + 1B -> 2B 0.15547 + 1B -> 4B -0.68967 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.4753 eV 75.25 nm f=0.7368 =0.000 - 1A -> 5A -0.56487 - 1A -> 6A 0.42641 - 1B -> 5B -0.26334 - 1B -> 6B -0.65693 + Excited State 9: 1.000-?Sym 16.5391 eV 74.96 nm f=0.8036 =0.000 + 1A -> 5A 0.56441 + 1A -> 6A -0.42596 + 1B -> 5B 0.26318 + 1B -> 6B 0.65630 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.4753 eV 75.25 nm f=0.7368 =0.000 - 1A -> 5A -0.42641 - 1A -> 6A -0.56487 - 1B -> 5B -0.65693 - 1B -> 6B 0.26334 + Excited State 10: 1.000-?Sym 16.5391 eV 74.96 nm f=0.8036 =0.000 + 1A -> 5A 0.42596 + 1A -> 6A 0.56441 + 1B -> 5B 0.65630 + 1B -> 6B -0.26318 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 8.0 + Leave Link 914 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 21 2.929076 - Leave Link 108 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -14066,7 +13988,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 417.4444123 417.4444123 - Leave Link 202 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -14080,7 +14002,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -14091,14 +14013,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:09 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:40:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:10 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -14115,7 +14037,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.05731221376425 - Leave Link 401 at Mon Jan 11 09:40:12 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:01:10 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -14204,7 +14126,7 @@ KE= 7.639486341227D-01 PE=-2.573512094089D+00 EE= 4.277006851452D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:40:13 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:12 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -14216,10 +14138,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12740278D+02 - Leave Link 801 at Mon Jan 11 09:40:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -14231,145 +14153,143 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.609920094342244 - Root 2 : 7.493555309314235 - Root 3 : 11.173926735678210 - Root 4 : 12.794588699793820 - Root 5 : 12.977193228655410 - Root 6 : 13.854729493899920 - Root 7 : 13.854729493910950 - Root 8 : 14.641440720636840 - Root 9 : 16.369332583132030 - Root 10 : 16.369332583144520 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.003729906656972 - Root 4 not converged, maximum delta is 0.001317566008637 - Root 5 not converged, maximum delta is 0.004360930339339 - Root 6 not converged, maximum delta is 0.064383032698515 - Root 7 not converged, maximum delta is 0.064383032698486 - Root 8 not converged, maximum delta is 0.001047140813029 - Root 9 not converged, maximum delta is 0.039903104228959 - Root 10 not converged, maximum delta is 0.039903104228941 + Root 1 : 1.795068457693435 + Root 2 : 8.408026924045840 + Root 3 : 11.215733507368950 + Root 4 : 12.903879117805120 + Root 5 : 13.045631810298290 + Root 6 : 13.917973757604150 + Root 7 : 13.917973757614320 + Root 8 : 15.076582921969000 + Root 9 : 16.431064361273400 + Root 10 : 16.431064361285930 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.002010570768543 + Root 2 not converged, maximum delta is 0.003053611318319 + Root 3 not converged, maximum delta is 0.003011909921924 + Root 4 not converged, maximum delta is 0.003132808560764 + Root 5 not converged, maximum delta is 0.004281333286470 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.001823993689695 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.610037567491005 Change is -0.000117473148761 - Root 2 : 7.493464897114469 Change is -0.000090412199766 - Root 3 : 11.173030000381550 Change is -0.000896735296664 - Root 4 : 12.794226985843260 Change is -0.000361713950559 - Root 5 : 12.975906778763830 Change is -0.001286449891574 - Root 6 : 13.854497164105800 Change is -0.000232329794118 - Root 7 : 13.854497164116960 Change is -0.000232329793992 - Root 8 : 14.641012376274720 Change is -0.000428344362120 - Root 9 : 16.369035547009140 Change is -0.000297036122891 - Root 10 : 16.369035547021110 Change is -0.000297036123407 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001586557638120 - Root 4 has converged. - Root 5 not converged, maximum delta is 0.001110721271114 - Root 6 not converged, maximum delta is 0.338551102448141 - Root 7 not converged, maximum delta is 0.338551102448040 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.401555252908842 - Root 10 not converged, maximum delta is 0.401555252908764 - Excitation Energies [eV] at current iteration: - Root 1 : -2.610024818225289 Change is 0.000012749265717 - Root 2 : 7.493464857083148 Change is -0.000000040031321 - Root 3 : 11.172987806745350 Change is -0.000042193636199 - Root 4 : 12.794226595337940 Change is -0.000000390505321 - Root 5 : 12.975878569984350 Change is -0.000028208779477 - Root 6 : 13.854496511833020 Change is -0.000000652272783 - Root 7 : 13.854496511841290 Change is -0.000000652275662 - Root 8 : 14.641010955469980 Change is -0.000001420804741 - Root 9 : 16.369034420902040 Change is -0.000001126107097 - Root 10 : 16.369034420904140 Change is -0.000001126116973 - Iteration 4 Dimension 62 NMult 56 NNew 6 + Root 1 : 1.794169413247843 Change is -0.000899044445592 + Root 2 : 8.407185971425125 Change is -0.000840952620714 + Root 3 : 11.214648069577500 Change is -0.001085437791454 + Root 4 : 12.903039945600740 Change is -0.000839172204373 + Root 5 : 13.044447687718470 Change is -0.001184122579821 + Root 6 : 13.917662380686820 Change is -0.000311376917331 + Root 7 : 13.917662380696960 Change is -0.000311376917362 + Root 8 : 15.076132686929480 Change is -0.000450235039511 + Root 9 : 16.430665824764670 Change is -0.000398536508731 + Root 10 : 16.430665824777210 Change is -0.000398536508719 + Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. + Root 3 not converged, maximum delta is 0.001337140359657 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001216431385830 + Root 6 not converged, maximum delta is 0.001776875966784 + Root 7 not converged, maximum delta is 0.001776875966782 + Root 8 has converged. + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 1.794167301294918 Change is -0.000002111952925 + Root 2 : 8.407163155156166 Change is -0.000022816268959 + Root 3 : 11.214611278978720 Change is -0.000036790598776 + Root 4 : 12.903037129519940 Change is -0.000002816080803 + Root 5 : 13.044419868972300 Change is -0.000027818746177 + Root 6 : 13.917662380686810 Change is -0.000000000000006 + Root 7 : 13.917662380696970 Change is 0.000000000000012 + Root 8 : 15.076130072551960 Change is -0.000002614377527 + Root 9 : 16.430665824764680 Change is 0.000000000000012 + Root 10 : 16.430665824777200 Change is -0.000000000000012 + Iteration 4 Dimension 30 NMult 26 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.182178255979047 - Root 7 not converged, maximum delta is 0.182178255979095 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - New state 9 was old state 10 - Root 9 not converged, maximum delta is 0.055744532265420 - New state 10 was old state 9 - Root 10 not converged, maximum delta is 0.055744532265370 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.610024818225462 Change is -0.000000000000173 - Root 2 : 7.493464857083256 Change is 0.000000000000109 - Root 3 : 11.172986898548000 Change is -0.000000908197349 - Root 4 : 12.794226595337930 Change is -0.000000000000012 - Root 5 : 12.975878432629690 Change is -0.000000137354663 - Root 6 : 13.854496511832960 Change is -0.000000000000060 - Root 7 : 13.854496511835500 Change is -0.000000000005797 - Root 8 : 14.641010955470050 Change is 0.000000000000073 - Root 9 : 16.369034420238370 Change is -0.000000000665771 - Root 10 : 16.369034420239170 Change is -0.000000000662871 + Root 1 : 1.794167301294894 Change is -0.000000000000024 + Root 2 : 8.407163155156155 Change is -0.000000000000012 + Root 3 : 11.214609843241530 Change is -0.000001435737195 + Root 4 : 12.903037129519930 Change is -0.000000000000012 + Root 5 : 13.044419719484360 Change is -0.000000149487933 + Root 6 : 13.917662135660430 Change is -0.000000245026381 + Root 7 : 13.917662135670620 Change is -0.000000245026351 + Root 8 : 15.076130072551980 Change is 0.000000000000024 + Root 9 : 16.430665820815460 Change is -0.000000003949216 + Root 10 : 16.430665820828050 Change is -0.000000003949149 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.103 Y2= 0.103 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.058 Y2= 0.058 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.8093 3.2735 0.6010 + 2 0.0000 0.0000 2.2199 4.9278 1.0150 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0914 0.0083 0.0030 - 9 0.8546 -1.0566 0.0000 1.8466 0.7406 - 10 -1.0566 -0.8546 0.0000 1.8466 0.7406 + 8 0.0000 0.0000 0.5164 0.2667 0.0985 + 9 1.4038 -0.1831 0.0000 2.0042 0.8068 + 10 0.1831 1.4038 0.0000 2.0042 0.8068 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4922 0.2423 0.5865 + 2 0.0000 0.0000 -0.3961 0.1569 0.3386 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0638 0.0041 0.0051 - 9 -0.4273 0.5283 0.0000 0.4617 0.5117 - 10 0.5283 0.4273 0.0000 0.4617 0.5117 + 8 0.0000 0.0000 -0.0584 0.0034 0.0041 + 9 -0.6437 0.0840 0.0000 0.4214 0.4653 + 10 -0.0840 -0.6437 0.0000 0.4214 0.4653 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -14380,20 +14300,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 -0.7738 -0.6258 0.0000 - 10 -0.6258 0.7738 0.0000 + 9 -0.1230 -0.9428 0.0000 + 10 0.9428 -0.1230 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4418 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1603 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8960 -0.8960 -0.7639 0.0000 0.0000 0.0000 + 5 -0.8552 -0.8552 -0.6918 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1870 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 -0.6258 0.7738 - 10 0.0000 0.0000 0.0000 0.0000 0.7738 0.6258 + 8 0.0000 0.0000 -0.1712 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.9428 0.1230 + 10 0.0000 0.0000 0.0000 0.0000 -0.1230 -0.9428 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -14418,102 +14338,90 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 467.6103 -467.6103 0.0000 0.0000 - 10 -467.6103 467.6103 0.0000 0.0000 + 9 122.0892 -122.0864 0.0000 0.0009 + 10 -122.0864 122.0892 0.0000 0.0009 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8906 0.8906 0.5937 + 2 0.0000 0.0000 -0.8794 0.8794 0.5863 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0058 0.0058 0.0039 - 9 -0.3652 -0.5582 0.0000 0.9234 0.6156 - 10 -0.5582 -0.3652 0.0000 0.9234 0.6156 + 8 0.0000 0.0000 -0.0302 0.0302 0.0201 + 9 -0.9037 -0.0154 0.0000 0.9191 0.6127 + 10 -0.0154 -0.9037 0.0000 0.9191 0.6127 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.6100 eV -475.03 nm f=-0.0000 =2.000 - 1A -> 2A -0.71826 - 1A -> 4A 0.18195 - 1B -> 2B 0.71826 - 1B -> 4B -0.18195 - 1A <- 2A -0.19988 - 1A <- 4A 0.10113 - 1B <- 2B 0.19988 - 1B <- 4B -0.10113 + Excited State 1: 3.000-?Sym 1.7942 eV 691.04 nm f=0.0000 =2.000 + 1A -> 2A -0.69191 + 1A -> 4A 0.14121 + 1B -> 2B 0.69191 + 1B -> 4B -0.14121 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.13637477546 + Total Energy, E(CIS) = -0.974523686146 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 7.4935 eV 165.46 nm f=0.6010 =0.000 - 1A -> 2A 0.72182 - 1B -> 2B 0.72182 - 1A <- 2A -0.16118 - 1B <- 2B -0.16118 + Excited State 2: 1.000-?Sym 8.4072 eV 147.47 nm f=1.0150 =0.000 + 1A -> 2A 0.68844 + 1A -> 4A 0.15900 + 1B -> 2B 0.68844 + 1B -> 4B 0.15900 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.1730 eV 110.97 nm f=0.0000 =2.000 - 1A -> 3A -0.70506 - 1B -> 3B 0.70506 + Excited State 3: 3.000-?Sym 11.2146 eV 110.56 nm f=0.0000 =2.000 + 1A -> 3A -0.70473 + 1B -> 3B 0.70473 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.7942 eV 96.91 nm f=0.0000 =2.000 - 1A -> 2A -0.16122 - 1A -> 4A -0.68789 - 1B -> 2B 0.16122 - 1B -> 4B 0.68789 + Excited State 4: 3.000-?Sym 12.9030 eV 96.09 nm f=0.0000 =2.000 + 1A -> 2A -0.14387 + 1A -> 4A -0.68977 + 1B -> 2B 0.14387 + 1B -> 4B 0.68977 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.9759 eV 95.55 nm f=0.0000 =0.000 - 1A -> 3A 0.70739 - 1B -> 3B 0.70739 + Excited State 5: 1.000-?Sym 13.0444 eV 95.05 nm f=0.0000 =0.000 + 1A -> 3A 0.70643 + 1B -> 3B 0.70643 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.8545 eV 89.49 nm f=0.0000 =2.000 - 1A -> 5A 0.43700 - 1A -> 6A -0.55586 - 1B -> 5B 0.55585 - 1B -> 6B -0.43702 + Excited State 6: 3.000-?Sym 13.9177 eV 89.08 nm f=0.0000 =2.000 + 1A -> 6A -0.70641 + 1B -> 5B 0.70641 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.8545 eV 89.49 nm f=0.0000 =2.000 - 1A -> 5A 0.55586 - 1A -> 6A 0.43700 - 1B -> 5B -0.43702 - 1B -> 6B -0.55585 + Excited State 7: 3.000-?Sym 13.9177 eV 89.08 nm f=0.0000 =2.000 + 1A -> 5A 0.70641 + 1B -> 6B -0.70641 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 14.6410 eV 84.68 nm f=0.0030 =0.000 - 1A -> 2A 0.10571 - 1A -> 4A -0.70456 - 1B -> 2B 0.10571 - 1B -> 4B -0.70456 + Excited State 8: 1.000-?Sym 15.0761 eV 82.24 nm f=0.0985 =0.000 + 1A -> 2A 0.15861 + 1A -> 4A -0.68896 + 1B -> 2B 0.15861 + 1B -> 4B -0.68896 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.3690 eV 75.74 nm f=0.7406 =0.000 - 1A -> 5A -0.49511 - 1A -> 6A 0.50571 - 1B -> 5B 0.50570 - 1B -> 6B -0.49512 + Excited State 9: 1.000-?Sym 16.4307 eV 75.46 nm f=0.8068 =0.000 + 1A -> 6A 0.70704 + 1B -> 5B 0.70704 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.3690 eV 75.74 nm f=0.7406 =0.000 - 1A -> 5A -0.50571 - 1A -> 6A -0.49511 - 1B -> 5B -0.49512 - 1B -> 6B -0.50570 + Excited State 10: 1.000-?Sym 16.4307 eV 75.46 nm f=0.8068 =0.000 + 1A -> 5A 0.70704 + 1B -> 6B 0.70704 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:40:21 2021, MaxMem= 33554432 cpu: 8.3 + Leave Link 914 at Wed Jan 20 17:01:18 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 22 3.023562 - Leave Link 108 at Mon Jan 11 09:40:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -14536,7 +14444,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971 - Leave Link 202 at Mon Jan 11 09:40:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -14550,7 +14458,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -14561,14 +14469,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -14585,7 +14493,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.05029049682989 - Leave Link 401 at Mon Jan 11 09:40:22 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:01:19 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -14674,7 +14582,7 @@ KE= 7.566879381448D-01 PE=-2.539664639579D+00 EE= 4.198933163903D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:40:23 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:20 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -14686,10 +14594,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12569136D+02 - Leave Link 801 at Mon Jan 11 09:40:23 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -14701,147 +14609,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 9 was old state 10 - New state 10 was old state 9 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.824660190512203 - Root 2 : 7.250677416315447 - Root 3 : 11.116145802588340 - Root 4 : 12.629256304289840 - Root 5 : 12.901161749540370 - Root 6 : 13.796733232470300 - Root 7 : 13.796733232481410 - Root 8 : 14.419639817715230 - Root 9 : 16.272915023026250 - Root 10 : 16.272915023035950 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.003316312702358 - Root 4 not converged, maximum delta is 0.001299125350322 - Root 5 not converged, maximum delta is 0.004285886739538 - Root 6 not converged, maximum delta is 0.122619598402210 - Root 7 not converged, maximum delta is 0.122619598402126 - Root 8 not converged, maximum delta is 0.001231233173891 - Root 9 not converged, maximum delta is 0.036764766028768 - Root 10 not converged, maximum delta is 0.036764766028773 + Root 1 : 1.472931824971051 + Root 2 : 8.242049685594111 + Root 3 : 11.157227320954210 + Root 4 : 12.737650677177790 + Root 5 : 12.967599129760180 + Root 6 : 13.858335326030320 + Root 7 : 13.858335326040740 + Root 8 : 14.859392060640620 + Root 9 : 16.332335885792370 + Root 10 : 16.332335885803090 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001824039668375 + Root 2 not converged, maximum delta is 0.001429251175123 + Root 3 not converged, maximum delta is 0.002867094859465 + Root 4 not converged, maximum delta is 0.003171838995641 + Root 5 not converged, maximum delta is 0.004423580263605 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.001895736569673 + Root 9 not converged, maximum delta is 0.001345896626490 + Root 10 not converged, maximum delta is 0.001345896626450 Excitation Energies [eV] at current iteration: - Root 1 : -2.824756910934620 Change is -0.000096720422417 - Root 2 : 7.250569664523905 Change is -0.000107751791543 - Root 3 : 11.115262173231050 Change is -0.000883629357299 - Root 4 : 12.628902034080760 Change is -0.000354270209074 - Root 5 : 12.899865901998670 Change is -0.001295847541701 - Root 6 : 13.796539100351500 Change is -0.000194132118792 - Root 7 : 13.796539100363100 Change is -0.000194132118309 - Root 8 : 14.419150476647550 Change is -0.000489341067678 - Root 9 : 16.272669745227190 Change is -0.000245277799065 - Root 10 : 16.272669745237030 Change is -0.000245277798923 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. + Root 1 : 1.472229284423465 Change is -0.000702540547586 + Root 2 : 8.241560799234710 Change is -0.000488886359401 + Root 3 : 11.156146022360570 Change is -0.001081298593642 + Root 4 : 12.736967267658640 Change is -0.000683409519150 + Root 5 : 12.966437540090790 Change is -0.001161589669389 + Root 6 : 13.858089425033830 Change is -0.000245900996489 + Root 7 : 13.858089425044250 Change is -0.000245900996489 + Root 8 : 14.858963637379740 Change is -0.000428423260871 + Root 9 : 16.332108194569310 Change is -0.000227691223058 + Root 10 : 16.332108194580130 Change is -0.000227691222961 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001721721603153 + Root 2 not converged, maximum delta is 0.001313200496764 + Root 3 not converged, maximum delta is 0.001455713191219 Root 4 has converged. - Root 5 not converged, maximum delta is 0.001187997191728 - New state 6 was old state 7 - Root 6 not converged, maximum delta is 0.516013414046210 - New state 7 was old state 6 - Root 7 not converged, maximum delta is 0.516013414046118 + Root 5 not converged, maximum delta is 0.001300289558847 + Root 6 not converged, maximum delta is 0.001316571313856 + Root 7 not converged, maximum delta is 0.001316571313856 Root 8 has converged. - Root 9 not converged, maximum delta is 0.187185923679308 - Root 10 not converged, maximum delta is 0.187185923679223 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.824742206769750 Change is 0.000014704164869 - Root 2 : 7.250569661654237 Change is -0.000000002869668 - Root 3 : 11.115218969221460 Change is -0.000043204009586 - Root 4 : 12.628901626766590 Change is -0.000000407314175 - Root 5 : 12.899835090532450 Change is -0.000030811466222 - Root 6 : 13.796538676656030 Change is -0.000000423707073 - Root 7 : 13.796538676659710 Change is -0.000000423691795 - Root 8 : 14.419149398189270 Change is -0.000001078458284 - Root 9 : 16.272669071363560 Change is -0.000000673863630 - Root 10 : 16.272669071371040 Change is -0.000000673865987 - Iteration 4 Dimension 62 NMult 56 NNew 6 - CISAX will form 6 AO SS matrices at one time. - NMat= 6 NSing= 6 JSym2X= 0. + Root 1 : 1.472227598760274 Change is -0.000001685663190 + Root 2 : 8.241286170736608 Change is -0.000274628498101 + Root 3 : 11.156107472921910 Change is -0.000038549438662 + Root 4 : 12.736965041492290 Change is -0.000002226166350 + Root 5 : 12.966407103340450 Change is -0.000030436750336 + Root 6 : 13.858089425033800 Change is -0.000000000000030 + Root 7 : 13.858089425044300 Change is 0.000000000000048 + Root 8 : 14.858960908875170 Change is -0.000002728504573 + Root 9 : 16.332107615937080 Change is -0.000000578632229 + Root 10 : 16.332107615947680 Change is -0.000000578632440 + Iteration 4 Dimension 33 NMult 28 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.041723572614705 - Root 7 not converged, maximum delta is 0.041723572614716 + Root 6 not converged, maximum delta is 0.001549282002414 + Root 7 not converged, maximum delta is 0.001549282002415 Root 8 has converged. - Root 9 not converged, maximum delta is 0.109353347644092 - Root 10 not converged, maximum delta is 0.109353347644091 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.824742206768775 Change is 0.000000000000975 - Root 2 : 7.250569661654260 Change is 0.000000000000023 - Root 3 : 11.115218124747350 Change is -0.000000844474109 - Root 4 : 12.628901626766540 Change is -0.000000000000053 - Root 5 : 12.899834952358660 Change is -0.000000138173796 - Root 6 : 13.796538676602520 Change is -0.000000000053512 - Root 7 : 13.796538676607490 Change is -0.000000000052216 - Root 8 : 14.419149398189240 Change is -0.000000000000024 - Root 9 : 16.272669070702100 Change is -0.000000000661457 - Root 10 : 16.272669070706900 Change is -0.000000000664140 + Root 1 : 1.472227598760268 Change is -0.000000000000006 + Root 2 : 8.241285429229576 Change is -0.000000741507033 + Root 3 : 11.156105935436190 Change is -0.000001537485719 + Root 4 : 12.736965041492280 Change is -0.000000000000006 + Root 5 : 12.966406945926680 Change is -0.000000157413778 + Root 6 : 13.858088981486230 Change is -0.000000443547575 + Root 7 : 13.858088981496580 Change is -0.000000443547714 + Root 8 : 14.858960908052550 Change is -0.000000000822625 + Root 9 : 16.332107615937080 Change is 0.000000000000000 + Root 10 : 16.332107615947710 Change is 0.000000000000024 + Convergence on energies, max DE= 1.54D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.063 Y2= 0.063 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.065 Y2= 0.065 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.016 Y2= 0.016 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.8336 3.3619 0.5972 + 2 0.0000 0.0000 2.2806 5.2012 1.0502 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0533 0.0028 0.0010 - 9 -1.2229 -0.6090 0.0000 1.8664 0.7441 - 10 0.6090 -1.2229 0.0000 1.8664 0.7441 + 8 0.0000 0.0000 0.5010 0.2510 0.0914 + 9 1.3455 -0.4617 0.0000 2.0236 0.8097 + 10 0.4617 1.3455 0.0000 2.0236 0.8097 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4825 0.2328 0.5824 + 2 0.0000 0.0000 -0.3859 0.1490 0.3279 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0438 0.0019 0.0024 - 9 0.6046 0.3011 0.0000 0.4562 0.5086 - 10 -0.3011 0.6046 0.0000 0.4562 0.5086 + 8 0.0000 0.0000 -0.0406 0.0016 0.0020 + 9 -0.6108 0.2096 0.0000 0.4170 0.4632 + 10 -0.2096 -0.6108 0.0000 0.4170 0.4632 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -14852,20 +14757,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 -0.4552 0.9140 0.0000 - 10 -0.9140 -0.4552 0.0000 + 9 -0.3168 -0.9234 0.0000 + 10 0.9234 -0.3168 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4587 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1669 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9014 -0.9014 -0.7683 0.0000 0.0000 0.0000 + 5 -0.8609 -0.8609 -0.6961 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.1324 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 0.9140 0.4552 - 10 0.0000 0.0000 0.0000 0.0000 -0.4552 0.9140 + 8 0.0000 0.0000 -0.1228 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.9234 0.3168 + 10 0.0000 0.0000 0.0000 0.0000 -0.3168 -0.9234 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -14890,100 +14795,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 -393.6361 393.6361 0.0000 0.0000 - 10 393.6361 -393.6361 0.0000 0.0000 + 9 301.4762 -301.4762 0.0000 0.0000 + 10 -301.4762 301.4762 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8846 0.8846 0.5897 + 2 0.0000 0.0000 -0.8802 0.8802 0.5868 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0023 0.0023 0.0016 - 9 -0.7394 -0.1834 0.0000 0.9227 0.6152 - 10 -0.1834 -0.7394 0.0000 0.9227 0.6152 + 8 0.0000 0.0000 -0.0203 0.0203 0.0136 + 9 -0.8219 -0.0968 0.0000 0.9186 0.6124 + 10 -0.0968 -0.8219 0.0000 0.9186 0.6124 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.8247 eV -438.92 nm f=-0.0000 =2.000 - 1A -> 2A -0.70727 - 1A -> 4A 0.17015 - 1B -> 2B 0.70727 - 1B -> 4B -0.17015 - 1A <- 2A -0.14998 - 1B <- 2B 0.14998 + Excited State 1: 3.000-?Sym 1.4722 eV 842.15 nm f=0.0000 =2.000 + 1A -> 2A -0.69301 + 1A -> 4A 0.13596 + 1B -> 2B 0.69301 + 1B -> 4B -0.13596 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.13615500020 + Total Energy, E(CIS) = -0.978244258589 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 7.2506 eV 171.00 nm f=0.5972 =0.000 - 1A -> 2A 0.72447 - 1B -> 2B 0.72447 - 1A <- 2A -0.17209 - 1B <- 2B -0.17209 + Excited State 2: 1.000-?Sym 8.2413 eV 150.44 nm f=1.0502 =0.000 + 1A -> 2A 0.68781 + 1A -> 4A 0.16173 + 1B -> 2B 0.68781 + 1B -> 4B 0.16173 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.1152 eV 111.54 nm f=0.0000 =2.000 - 1A -> 3A -0.70515 - 1B -> 3B 0.70515 + Excited State 3: 3.000-?Sym 11.1561 eV 111.14 nm f=0.0000 =2.000 + 1A -> 3A -0.70482 + 1B -> 3B 0.70482 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.6289 eV 98.17 nm f=0.0000 =2.000 - 1A -> 2A -0.15595 - 1A -> 4A -0.68923 - 1B -> 2B 0.15595 - 1B -> 4B 0.68923 + Excited State 4: 3.000-?Sym 12.7370 eV 97.34 nm f=0.0000 =2.000 + 1A -> 2A -0.13851 + 1A -> 4A -0.69093 + 1B -> 2B 0.13851 + 1B -> 4B 0.69093 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.8998 eV 96.11 nm f=0.0000 =0.000 - 1A -> 3A 0.70735 - 1B -> 3B 0.70735 + Excited State 5: 1.000-?Sym 12.9664 eV 95.62 nm f=0.0000 =0.000 + 1A -> 3A 0.70641 + 1B -> 3B 0.70641 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.7965 eV 89.87 nm f=0.0000 =2.000 - 1A -> 5A -0.53201 - 1A -> 6A 0.46579 - 1B -> 5B 0.53200 - 1B -> 6B -0.46579 + Excited State 6: 3.000-?Sym 13.8581 eV 89.47 nm f=0.0000 =2.000 + 1A -> 5A -0.69216 + 1A -> 6A 0.14136 + 1B -> 5B 0.69216 + 1B -> 6B -0.14136 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.7965 eV 89.87 nm f=0.0000 =2.000 - 1A -> 5A 0.46579 - 1A -> 6A 0.53201 - 1B -> 5B -0.46579 - 1B -> 6B -0.53200 + Excited State 7: 3.000-?Sym 13.8581 eV 89.47 nm f=0.0000 =2.000 + 1A -> 5A 0.14136 + 1A -> 6A 0.69216 + 1B -> 5B -0.14136 + 1B -> 6B -0.69216 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 14.4191 eV 85.99 nm f=0.0010 =0.000 - 1A -> 2A 0.10601 - 1A -> 4A -0.70465 - 1B -> 2B 0.10601 - 1B -> 4B -0.70465 + Excited State 8: 1.000-?Sym 14.8590 eV 83.44 nm f=0.0914 =0.000 + 1A -> 2A 0.16136 + 1A -> 4A -0.68832 + 1B -> 2B 0.16136 + 1B -> 4B -0.68832 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.2727 eV 76.19 nm f=0.7441 =0.000 - 1A -> 5A -0.62211 - 1A -> 6A -0.33739 - 1B -> 5B -0.62211 - 1B -> 6B -0.33739 + Excited State 9: 1.000-?Sym 16.3321 eV 75.91 nm f=0.8097 =0.000 + 1A -> 5A 0.67643 + 1A -> 6A -0.20601 + 1B -> 5B 0.67643 + 1B -> 6B -0.20601 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.2727 eV 76.19 nm f=0.7441 =0.000 - 1A -> 5A 0.33739 - 1A -> 6A -0.62211 - 1B -> 5B 0.33739 - 1B -> 6B -0.62211 + Excited State 10: 1.000-?Sym 16.3321 eV 75.91 nm f=0.8097 =0.000 + 1A -> 5A 0.20601 + 1A -> 6A 0.67643 + 1B -> 5B 0.20601 + 1B -> 6B 0.67643 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 8.2 + Leave Link 914 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 23 3.118048 - Leave Link 108 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -15006,7 +14909,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 368.3784024 368.3784024 - Leave Link 202 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -15020,7 +14923,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -15031,14 +14934,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -15055,7 +14958,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.04357866705141 - Leave Link 401 at Mon Jan 11 09:40:32 2021, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Wed Jan 20 17:01:28 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -15144,7 +15047,7 @@ KE= 7.503847196853D-01 PE=-2.508020300788D+00 EE= 4.124091254281D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:40:33 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:29 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -15156,10 +15059,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12551093D+02 - Leave Link 801 at Mon Jan 11 09:40:34 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:29 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -15171,144 +15074,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.981133098006785 - Root 2 : 7.016758007765742 - Root 3 : 11.062690524525390 - Root 4 : 12.475473198804150 - Root 5 : 12.829476767915930 - Root 6 : 13.748500852475740 - Root 7 : 13.748500852486310 - Root 8 : 14.214803902731210 - Root 9 : 16.186042597884960 - Root 10 : 16.186042597901030 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 1.170100046729335 + Root 2 : 8.087429024598316 + Root 3 : 11.103162001143130 + Root 4 : 12.583226954005990 + Root 5 : 12.894069237836480 + Root 6 : 13.808524255189470 + Root 7 : 13.808524255197390 + Root 8 : 14.658965378277690 + Root 9 : 16.243307757098960 + Root 10 : 16.243307757109090 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001652947468934 + Root 2 not converged, maximum delta is 0.002359008328561 + Root 3 not converged, maximum delta is 0.002658851426257 + Root 4 not converged, maximum delta is 0.003185886345669 + Root 5 not converged, maximum delta is 0.004550123401749 + Root 6 not converged, maximum delta is 0.001052910905571 + Root 7 not converged, maximum delta is 0.001052910905584 + Root 8 not converged, maximum delta is 0.001991846824236 + Root 9 not converged, maximum delta is 0.001442453108671 + Root 10 not converged, maximum delta is 0.001442453108593 + Excitation Energies [eV] at current iteration: + Root 1 : 1.169530229981653 Change is -0.000569816747681 + Root 2 : 8.086771498891476 Change is -0.000657525706840 + Root 3 : 11.102112693345920 Change is -0.001049307797208 + Root 4 : 12.582601107207620 Change is -0.000625846798376 + Root 5 : 12.892960109669990 Change is -0.001109128166496 + Root 6 : 13.808284476057580 Change is -0.000239779131889 + Root 7 : 13.808284476065480 Change is -0.000239779131907 + Root 8 : 14.658489867830740 Change is -0.000475510446954 + Root 9 : 16.243072365325460 Change is -0.000235391773503 + Root 10 : 16.243072365335600 Change is -0.000235391773491 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.003002843192449 - Root 4 not converged, maximum delta is 0.001276454579594 - Root 5 not converged, maximum delta is 0.004231379611583 - Root 6 not converged, maximum delta is 0.371471754348979 - Root 7 not converged, maximum delta is 0.371471754348850 - Root 8 not converged, maximum delta is 0.001261177805252 - Root 9 not converged, maximum delta is 0.055416876138486 - Root 10 not converged, maximum delta is 0.055416876138477 - Excitation Energies [eV] at current iteration: - Root 1 : -2.981231337619143 Change is -0.000098239612359 - Root 2 : 7.016674575024853 Change is -0.000083432740889 - Root 3 : 11.061892898762770 Change is -0.000797625762618 - Root 4 : 12.475120800378210 Change is -0.000352398425939 - Root 5 : 12.828307607250920 Change is -0.001169160665005 - Root 6 : 13.748331602430940 Change is -0.000169250044793 - Root 7 : 13.748331602435760 Change is -0.000169250050549 - Root 8 : 14.214335860146600 Change is -0.000468042584611 - Root 9 : 16.185824983573200 Change is -0.000217614311758 - Root 10 : 16.185824983588950 Change is -0.000217614312078 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001779555375569 + Root 3 not converged, maximum delta is 0.001589227157968 Root 4 has converged. - Root 5 not converged, maximum delta is 0.001162015252907 - Root 6 not converged, maximum delta is 0.375969721870014 - Root 7 not converged, maximum delta is 0.375969721869893 + Root 5 not converged, maximum delta is 0.001371684689979 + Root 6 not converged, maximum delta is 0.003013245942914 + Root 7 not converged, maximum delta is 0.003013245942914 Root 8 has converged. - Root 9 not converged, maximum delta is 0.079055181653745 - Root 10 not converged, maximum delta is 0.079055181653718 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.981221112642916 Change is 0.000010224976228 - Root 2 : 7.016674489724171 Change is -0.000000085300682 - Root 3 : 11.061850625207170 Change is -0.000042273555608 - Root 4 : 12.475120090413740 Change is -0.000000709964473 - Root 5 : 12.828277643646160 Change is -0.000029963604765 - Root 6 : 13.748331209933810 Change is -0.000000392497134 - Root 7 : 13.748331209944230 Change is -0.000000392491536 - Root 8 : 14.214334156018230 Change is -0.000001704128369 - Root 9 : 16.185824559140700 Change is -0.000000424432501 - Root 10 : 16.185824559155550 Change is -0.000000424433410 - Iteration 4 Dimension 62 NMult 56 NNew 6 - CISAX will form 6 AO SS matrices at one time. - NMat= 6 NSing= 6 JSym2X= 0. + Root 1 : 1.169528783570026 Change is -0.000001446411628 + Root 2 : 8.086755890448904 Change is -0.000015608442573 + Root 3 : 11.102071576460010 Change is -0.000041116885913 + Root 4 : 12.582598975336060 Change is -0.000002131871556 + Root 5 : 12.892927673359770 Change is -0.000032436310219 + Root 6 : 13.808283737818690 Change is -0.000000738238887 + Root 7 : 13.808283737826660 Change is -0.000000738238827 + Root 8 : 14.658487197387120 Change is -0.000002670443622 + Root 9 : 16.243071793777150 Change is -0.000000571548302 + Root 10 : 16.243071793787240 Change is -0.000000571548356 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.388912974496243 - Root 7 not converged, maximum delta is 0.388912974496292 + Root 6 not converged, maximum delta is 0.001083644898535 + Root 7 not converged, maximum delta is 0.001083644898525 Root 8 has converged. - Root 9 not converged, maximum delta is 0.147405996328709 - Root 10 not converged, maximum delta is 0.147405996328610 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.981221112643066 Change is -0.000000000000150 - Root 2 : 7.016674489724729 Change is 0.000000000000559 - Root 3 : 11.061850323625590 Change is -0.000000301581575 - Root 4 : 12.475120090413680 Change is -0.000000000000059 - Root 5 : 12.828277528798120 Change is -0.000000114848037 - Root 6 : 13.748331209927530 Change is -0.000000000006281 - Root 7 : 13.748331209929600 Change is -0.000000000014628 - Root 8 : 14.214334156018220 Change is -0.000000000000012 - Root 9 : 16.185824558412010 Change is -0.000000000728691 - Root 10 : 16.185824558426670 Change is -0.000000000728873 + Root 1 : 1.169528783570014 Change is -0.000000000000012 + Root 2 : 8.086755890448886 Change is -0.000000000000018 + Root 3 : 11.102069987717600 Change is -0.000001588742409 + Root 4 : 12.582598975336040 Change is -0.000000000000024 + Root 5 : 12.892927525011590 Change is -0.000000148348180 + Root 6 : 13.808283737818810 Change is 0.000000000000115 + Root 7 : 13.808283737826720 Change is 0.000000000000060 + Root 8 : 14.658487197387160 Change is 0.000000000000042 + Root 9 : 16.243071793777120 Change is -0.000000000000030 + Root 10 : 16.243071793787310 Change is 0.000000000000073 + Convergence on energies, max DE= 1.59D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.038 Y2= 0.038 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.073 Y2= 0.073 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.016 Y2= 0.016 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.8561 3.4451 0.5922 + 2 0.0000 0.0000 2.3412 5.4812 1.0860 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0164 0.0003 0.0001 - 9 -1.3727 0.0255 0.0000 1.8848 0.7474 - 10 -0.0255 -1.3727 0.0000 1.8848 0.7474 + 8 0.0000 0.0000 0.4868 0.2369 0.0851 + 9 1.3346 -0.5099 0.0000 2.0413 0.8123 + 10 0.5099 1.3346 0.0000 2.0413 0.8123 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4724 0.2232 0.5770 + 2 0.0000 0.0000 -0.3757 0.1411 0.3166 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0250 0.0006 0.0008 - 9 0.6714 -0.0125 0.0000 0.4509 0.5054 - 10 0.0125 0.6714 0.0000 0.4509 0.5054 + 8 0.0000 0.0000 -0.0239 0.0006 0.0007 + 9 -0.6002 0.2293 0.0000 0.4128 0.4610 + 10 -0.2293 -0.6002 0.0000 0.4128 0.4610 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -15319,20 +15222,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.0194 1.0467 0.0000 - 10 -1.0467 0.0194 0.0000 + 9 -0.3575 -0.9357 0.0000 + 10 0.9357 -0.3575 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4730 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1713 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9061 -0.9061 -0.7726 0.0000 0.0000 0.0000 + 5 -0.8658 -0.8658 -0.7005 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0779 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 1.0467 -0.0194 - 10 0.0000 0.0000 0.0000 0.0000 0.0194 1.0467 + 8 0.0000 0.0000 -0.0744 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.9357 0.3575 + 10 0.0000 0.0000 0.0000 0.0000 -0.3575 -0.9357 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -15357,96 +15260,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 18.8784 -18.8784 0.0000 0.0000 - 10 -18.8784 18.8784 0.0000 0.0000 + 9 337.4303 -337.4303 0.0000 0.0000 + 10 -337.4303 337.4303 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8768 0.8768 0.5846 + 2 0.0000 0.0000 -0.8795 0.8795 0.5863 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0004 0.0004 0.0003 - 9 -0.9216 -0.0003 0.0000 0.9219 0.6146 - 10 -0.0003 -0.9216 0.0000 0.9219 0.6146 + 8 0.0000 0.0000 -0.0116 0.0116 0.0077 + 9 -0.8010 -0.1169 0.0000 0.9180 0.6120 + 10 -0.1169 -0.8010 0.0000 0.9180 0.6120 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.9812 eV -415.88 nm f=-0.0000 =2.000 - 1A -> 2A -0.70094 - 1A -> 4A 0.16060 - 1B -> 2B 0.70094 - 1B -> 4B -0.16060 - 1A <- 2A -0.10934 - 1B <- 2B 0.10934 + Excited State 1: 3.000-?Sym 1.1695 eV 1060.12 nm f=0.0000 =2.000 + 1A -> 2A -0.69399 + 1A -> 4A 0.13107 + 1B -> 2B 0.69399 + 1B -> 4B -0.13107 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.13407086067 + Total Energy, E(CIS) = -0.981533602094 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 7.0167 eV 176.70 nm f=0.5922 =0.000 - 1A -> 2A 0.72734 - 1B -> 2B 0.72734 - 1A <- 2A -0.18318 - 1B <- 2B -0.18318 + Excited State 2: 1.000-?Sym 8.0868 eV 153.32 nm f=1.0860 =0.000 + 1A -> 2A 0.68724 + 1A -> 4A 0.16414 + 1B -> 2B 0.68724 + 1B -> 4B 0.16414 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.0619 eV 112.08 nm f=0.0000 =2.000 - 1A -> 3A -0.70525 - 1B -> 3B 0.70525 + Excited State 3: 3.000-?Sym 11.1021 eV 111.68 nm f=0.0000 =2.000 + 1A -> 3A -0.70491 + 1B -> 3B 0.70491 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.4751 eV 99.39 nm f=0.0000 =2.000 - 1A -> 2A -0.15106 - 1A -> 4A -0.69044 - 1B -> 2B 0.15106 - 1B -> 4B 0.69044 + Excited State 4: 3.000-?Sym 12.5826 eV 98.54 nm f=0.0000 =2.000 + 1A -> 2A -0.13353 + 1A -> 4A -0.69196 + 1B -> 2B 0.13353 + 1B -> 4B 0.69196 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.8283 eV 96.65 nm f=0.0000 =0.000 - 1A -> 3A 0.70732 - 1B -> 3B 0.70732 + Excited State 5: 1.000-?Sym 12.8929 eV 96.16 nm f=0.0000 =0.000 + 1A -> 3A 0.70638 + 1B -> 3B 0.70638 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.7483 eV 90.18 nm f=0.0000 =2.000 - 1A -> 5A -0.37724 - 1A -> 6A 0.59809 - 1B -> 5B 0.37724 - 1B -> 6B -0.59809 + Excited State 6: 3.000-?Sym 13.8083 eV 89.79 nm f=0.0000 =2.000 + 1A -> 5A -0.63273 + 1A -> 6A 0.31429 + 1B -> 5B 0.63273 + 1B -> 6B -0.31429 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.7483 eV 90.18 nm f=0.0000 =2.000 - 1A -> 5A 0.59809 - 1A -> 6A 0.37724 - 1B -> 5B -0.59809 - 1B -> 6B -0.37724 + Excited State 7: 3.000-?Sym 13.8083 eV 89.79 nm f=0.0000 =2.000 + 1A -> 5A 0.31429 + 1A -> 6A 0.63273 + 1B -> 5B -0.31429 + 1B -> 6B -0.63273 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 14.2143 eV 87.22 nm f=0.0001 =0.000 - 1A -> 2A 0.10604 - 1A -> 4A -0.70476 - 1B -> 2B 0.10604 - 1B -> 4B -0.70476 + Excited State 8: 1.000-?Sym 14.6585 eV 84.58 nm f=0.0851 =0.000 + 1A -> 2A 0.16378 + 1A -> 4A -0.68776 + 1B -> 2B 0.16378 + 1B -> 4B -0.68776 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.1858 eV 76.60 nm f=0.7474 =0.000 - 1A -> 5A -0.70153 - 1B -> 5B -0.70153 + Excited State 9: 1.000-?Sym 16.2431 eV 76.33 nm f=0.8123 =0.000 + 1A -> 5A 0.62771 + 1A -> 6A -0.32554 + 1B -> 5B 0.62771 + 1B -> 6B -0.32554 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.1858 eV 76.60 nm f=0.7474 =0.000 - 1A -> 6A -0.70153 - 1B -> 6B -0.70153 + Excited State 10: 1.000-?Sym 16.2431 eV 76.33 nm f=0.8123 =0.000 + 1A -> 5A 0.32554 + 1A -> 6A 0.62771 + 1B -> 5B 0.32554 + 1B -> 6B 0.62771 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 8.1 + Leave Link 914 at Wed Jan 20 17:01:35 2021, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 24 3.212534 - Leave Link 108 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -15469,7 +15374,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 347.0277511 347.0277511 - Leave Link 202 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -15483,7 +15388,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:35 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -15494,14 +15399,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:40:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:40:43 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -15518,7 +15423,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.03717177372503 - Leave Link 401 at Mon Jan 11 09:40:43 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:01:36 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -15607,7 +15512,7 @@ KE= 7.449554338567D-01 PE=-2.478424834962D+00 EE= 4.052316859088D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:40:44 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:37 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -15619,10 +15524,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12534448D+02 - Leave Link 801 at Mon Jan 11 09:40:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -15634,143 +15539,144 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.094454219639191 - Root 2 : 6.791565007010435 - Root 3 : 11.013284384649320 - Root 4 : 12.332412075261070 - Root 5 : 12.762081901959450 - Root 6 : 13.709433587033370 - Root 7 : 13.709433587044940 - Root 8 : 14.025713467979130 - Root 9 : 16.108189167040240 - Root 10 : 16.108189167056630 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 0.885508461090635 + Root 2 : 7.943680551558860 + Root 3 : 11.053056192597590 + Root 4 : 12.439749587930240 + Root 5 : 12.824941569147170 + Root 6 : 13.767854808872420 + Root 7 : 13.767854808880380 + Root 8 : 14.473998190665020 + Root 9 : 16.163376102822870 + Root 10 : 16.163376102831540 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001518747510883 + Root 2 not converged, maximum delta is 0.002298676693542 + Root 3 not converged, maximum delta is 0.002473705170266 + Root 4 not converged, maximum delta is 0.003208382512415 + Root 5 not converged, maximum delta is 0.004629210373217 + Root 6 not converged, maximum delta is 0.001663404961841 + Root 7 not converged, maximum delta is 0.001663404961839 + Root 8 not converged, maximum delta is 0.002068400845722 + Root 9 not converged, maximum delta is 0.001490426376479 + Root 10 not converged, maximum delta is 0.001490426376442 + Excitation Energies [eV] at current iteration: + Root 1 : 0.884945739591010 Change is -0.000562721499625 + Root 2 : 7.943116309514622 Change is -0.000564242044238 + Root 3 : 11.052183985733380 Change is -0.000872206864205 + Root 4 : 12.439024894399760 Change is -0.000724693530483 + Root 5 : 12.823922967471170 Change is -0.001018601676003 + Root 6 : 13.767640626803720 Change is -0.000214182068696 + Root 7 : 13.767640626811690 Change is -0.000214182068696 + Root 8 : 14.473510495063140 Change is -0.000487695601882 + Root 9 : 16.163133362108630 Change is -0.000242740714231 + Root 10 : 16.163133362117320 Change is -0.000242740714225 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.002590200197018 - Root 4 not converged, maximum delta is 0.001503769755969 - Root 5 not converged, maximum delta is 0.004267271685523 - Root 6 not converged, maximum delta is 0.124388784745531 - Root 7 not converged, maximum delta is 0.124388784745499 - Root 8 not converged, maximum delta is 0.001283091296277 + Root 3 not converged, maximum delta is 0.001626999436651 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001418435114332 + Root 6 not converged, maximum delta is 0.001790634772822 + Root 7 not converged, maximum delta is 0.001790634772823 + Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.094526022314199 Change is -0.000071802675009 - Root 2 : 6.791498051211761 Change is -0.000066955798674 - Root 3 : 11.012555153638700 Change is -0.000729231010620 - Root 4 : 12.331979578370300 Change is -0.000432496890764 - Root 5 : 12.761127586166720 Change is -0.000954315792730 - Root 6 : 13.709259715489970 Change is -0.000173871543401 - Root 7 : 13.709259715500060 Change is -0.000173871544882 - Root 8 : 14.025270963644590 Change is -0.000442504334540 - Root 9 : 16.108062462653300 Change is -0.000126704386944 - Root 10 : 16.108062462670920 Change is -0.000126704385706 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001791317631270 - Root 4 has converged. - Root 5 not converged, maximum delta is 0.001091126276255 - Root 6 not converged, maximum delta is 0.013563561998608 - Root 7 not converged, maximum delta is 0.013563561998605 - Root 8 has converged. - Root 9 not converged, maximum delta is 0.015183584228659 - Root 10 not converged, maximum delta is 0.015183584228661 - Excitation Energies [eV] at current iteration: - Root 1 : -3.094518379672094 Change is 0.000007642642105 - Root 2 : 6.791498040427607 Change is -0.000000010784154 - Root 3 : 11.012515961173800 Change is -0.000039192464892 - Root 4 : 12.331978741924550 Change is -0.000000836445756 - Root 5 : 12.761099069753350 Change is -0.000028516413372 - Root 6 : 13.709259089095160 Change is -0.000000626394809 - Root 7 : 13.709259089105790 Change is -0.000000626394272 - Root 8 : 14.025269910836340 Change is -0.000001052808251 - Root 9 : 16.108062453439970 Change is -0.000000009213331 - Root 10 : 16.108062453456230 Change is -0.000000009214688 - Iteration 4 Dimension 62 NMult 52 NNew 10 - CISAX will form 10 AO SS matrices at one time. - NMat= 10 NSing= 10 JSym2X= 0. + Root 1 : 0.884944672982461 Change is -0.000001066608549 + Root 2 : 7.943111128819266 Change is -0.000005180695357 + Root 3 : 11.052144917376660 Change is -0.000039068356726 + Root 4 : 12.439023155656330 Change is -0.000001738743435 + Root 5 : 12.823889659403960 Change is -0.000033308067213 + Root 6 : 13.767639752637510 Change is -0.000000874166214 + Root 7 : 13.767639752645450 Change is -0.000000874166232 + Root 8 : 14.473507587659460 Change is -0.000002907403679 + Root 9 : 16.163132828733440 Change is -0.000000533375197 + Root 10 : 16.163132828742090 Change is -0.000000533375227 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.179060170829555 - Root 7 not converged, maximum delta is 0.179060170829566 + Root 6 not converged, maximum delta is 0.003523513982134 + Root 7 not converged, maximum delta is 0.003523513982142 Root 8 has converged. - Root 9 not converged, maximum delta is 0.108651725102373 - Root 10 not converged, maximum delta is 0.108651725102340 + Root 9 not converged, maximum delta is 0.003440088380231 + Root 10 not converged, maximum delta is 0.003440088380223 Excitation Energies [eV] at current iteration: - Root 1 : -3.094518379672214 Change is -0.000000000000120 - Root 2 : 6.791498040427316 Change is -0.000000000000290 - Root 3 : 11.012515611936720 Change is -0.000000349237084 - Root 4 : 12.331978741924530 Change is -0.000000000000014 - Root 5 : 12.761098965579760 Change is -0.000000104173589 - Root 6 : 13.709259088791960 Change is -0.000000000303195 - Root 7 : 13.709259088798280 Change is -0.000000000307512 - Root 8 : 14.025269910836690 Change is 0.000000000000356 - Root 9 : 16.108062271328890 Change is -0.000000182111075 - Root 10 : 16.108062271344130 Change is -0.000000182112102 + Root 1 : 0.884944672982515 Change is 0.000000000000054 + Root 2 : 7.943111128819253 Change is -0.000000000000012 + Root 3 : 11.052143480020700 Change is -0.000001437355957 + Root 4 : 12.439023155656320 Change is -0.000000000000006 + Root 5 : 12.823889534823270 Change is -0.000000124580687 + Root 6 : 13.767639752637560 Change is 0.000000000000054 + Root 7 : 13.767639752645490 Change is 0.000000000000036 + Root 8 : 14.473507587659500 Change is 0.000000000000036 + Root 9 : 16.163132828733470 Change is 0.000000000000030 + Root 10 : 16.163132828742120 Change is 0.000000000000030 + Convergence on energies, max DE= 1.44D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.023 Y2= 0.023 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.082 Y2= 0.082 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.016 Y2= 0.016 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.8770 3.5231 0.5862 + 2 0.0000 0.0000 2.4017 5.7680 1.1225 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0193 0.0004 0.0001 - 9 -1.3759 0.0949 0.0000 1.9020 0.7506 - 10 -0.0949 -1.3759 0.0000 1.9020 0.7506 + 8 0.0000 0.0000 0.4738 0.2245 0.0796 + 9 1.3764 -0.4037 0.0000 2.0575 0.8147 + 10 0.4037 1.3764 0.0000 2.0575 0.8147 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4622 0.2136 0.5705 + 2 0.0000 0.0000 -0.3653 0.1335 0.3048 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0074 0.0001 0.0001 - 9 0.6661 -0.0460 0.0000 0.4458 0.5021 - 10 0.0460 0.6661 0.0000 0.4458 0.5021 + 8 0.0000 0.0000 -0.0081 0.0001 0.0001 + 9 -0.6135 0.1799 0.0000 0.4088 0.4588 + 10 -0.1799 -0.6135 0.0000 0.4088 0.4588 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -15781,20 +15687,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 0.0738 1.0700 0.0000 - 10 -1.0700 0.0738 0.0000 + 9 -0.2890 -0.9855 0.0000 + 10 0.9855 -0.2890 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4847 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1737 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9101 -0.9101 -0.7767 0.0000 0.0000 0.0000 + 5 -0.8701 -0.8701 -0.7048 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 1.0700 -0.0738 - 10 0.0000 0.0000 0.0000 0.0000 0.0738 1.0700 + 8 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -0.9855 0.2890 + 10 0.0000 0.0000 0.0000 0.0000 -0.2890 -0.9855 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -15819,98 +15725,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 71.8253 -71.8253 0.0000 0.0000 - 10 -71.8253 71.8253 0.0000 0.0000 + 9 281.3217 -281.3218 0.0000 0.0000 + 10 -281.3218 281.3217 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8675 0.8675 0.5783 + 2 0.0000 0.0000 -0.8774 0.8774 0.5849 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0001 -0.0001 -0.0001 - 9 -0.9165 -0.0044 0.0000 0.9208 0.6139 - 10 -0.0044 -0.9165 0.0000 0.9208 0.6139 + 8 0.0000 0.0000 -0.0039 0.0039 0.0026 + 9 -0.8445 -0.0726 0.0000 0.9171 0.6114 + 10 -0.0726 -0.8445 0.0000 0.9171 0.6114 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.0945 eV -400.66 nm f=-0.0000 =2.000 - 1A -> 2A -0.69742 - 1A -> 4A 0.15253 - 1B -> 2B 0.69742 - 1B -> 4B -0.15253 + Excited State 1: 3.000-?Sym 0.8849 eV 1401.04 nm f=0.0000 =2.000 + 1A -> 2A -0.69488 + 1A -> 4A 0.12654 + 1B -> 2B 0.69488 + 1B -> 4B -0.12654 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.13067846714 + Total Energy, E(CIS) = -0.984435884516 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 6.7915 eV 182.56 nm f=0.5862 =0.000 - 1A -> 2A 0.73043 - 1B -> 2B 0.73043 - 1A <- 2A -0.19444 - 1B <- 2B -0.19444 + Excited State 2: 1.000-?Sym 7.9431 eV 156.09 nm f=1.1225 =0.000 + 1A -> 2A 0.68673 + 1A -> 4A 0.16628 + 1B -> 2B 0.68673 + 1B -> 4B 0.16628 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 11.0125 eV 112.58 nm f=0.0000 =2.000 - 1A -> 3A -0.70535 - 1B -> 3B 0.70535 + Excited State 3: 3.000-?Sym 11.0521 eV 112.18 nm f=0.0000 =2.000 + 1A -> 3A -0.70501 + 1B -> 3B 0.70501 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.3320 eV 100.54 nm f=0.0000 =2.000 - 1A -> 2A -0.14655 - 1A -> 4A -0.69154 - 1B -> 2B 0.14655 - 1B -> 4B 0.69154 + Excited State 4: 3.000-?Sym 12.4390 eV 99.67 nm f=0.0000 =2.000 + 1A -> 2A -0.12890 + 1A -> 4A -0.69289 + 1B -> 2B 0.12890 + 1B -> 4B 0.69289 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.7611 eV 97.16 nm f=0.0000 =0.000 - 1A -> 3A 0.70728 - 1B -> 3B 0.70728 + Excited State 5: 1.000-?Sym 12.8239 eV 96.68 nm f=0.0000 =0.000 + 1A -> 3A 0.70636 + 1B -> 3B 0.70636 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.7093 eV 90.44 nm f=0.0000 =2.000 - 1A -> 5A 0.56812 - 1A -> 6A 0.42106 - 1B -> 5B -0.42106 - 1B -> 6B -0.56812 + Excited State 6: 3.000-?Sym 13.7676 eV 90.05 nm f=0.0000 =2.000 + 1A -> 5A -0.20593 + 1A -> 6A -0.67584 + 1B -> 5B 0.67584 + 1B -> 6B 0.20593 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.7093 eV 90.44 nm f=0.0000 =2.000 - 1A -> 5A 0.42106 - 1A -> 6A -0.56812 - 1B -> 5B 0.56812 - 1B -> 6B -0.42106 + Excited State 7: 3.000-?Sym 13.7676 eV 90.05 nm f=0.0000 =2.000 + 1A -> 5A 0.67584 + 1A -> 6A -0.20593 + 1B -> 5B 0.20593 + 1B -> 6B -0.67584 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 14.0253 eV 88.40 nm f=0.0001 =0.000 - 1A -> 2A 0.10589 - 1A -> 4A -0.70489 - 1B -> 2B 0.10589 - 1B -> 4B -0.70489 + Excited State 8: 1.000-?Sym 14.4735 eV 85.66 nm f=0.0796 =0.000 + 1A -> 2A 0.16593 + 1A -> 4A -0.68724 + 1B -> 2B 0.16593 + 1B -> 4B -0.68724 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.1081 eV 76.97 nm f=0.7506 =0.000 - 1A -> 5A -0.34141 - 1A -> 6A -0.61987 - 1B -> 5B -0.61987 - 1B -> 6B -0.34141 + Excited State 9: 1.000-?Sym 16.1631 eV 76.71 nm f=0.8147 =0.000 + 1A -> 5A 0.20020 + 1A -> 6A 0.67817 + 1B -> 5B 0.67817 + 1B -> 6B 0.20020 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.1081 eV 76.97 nm f=0.7506 =0.000 - 1A -> 5A -0.61987 - 1A -> 6A 0.34141 - 1B -> 5B 0.34141 - 1B -> 6B -0.61987 + Excited State 10: 1.000-?Sym 16.1631 eV 76.71 nm f=0.8147 =0.000 + 1A -> 5A 0.67817 + 1A -> 6A -0.20020 + 1B -> 5B -0.20020 + 1B -> 6B 0.67817 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:40:52 2021, MaxMem= 33554432 cpu: 8.3 + Leave Link 914 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 5.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 25 3.307021 - Leave Link 108 at Mon Jan 11 09:40:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -15933,7 +15839,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 327.4808818 327.4808818 - Leave Link 202 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -15947,7 +15853,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -15958,14 +15864,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -15982,7 +15888,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.03106299448984 - Leave Link 401 at Mon Jan 11 09:40:53 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:01:44 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -16071,7 +15977,7 @@ KE= 7.403234841396D-01 PE=-2.450736170881D+00 EE= 3.983458936735D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:40:54 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:45 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -16083,10 +15989,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12520800D+02 - Leave Link 801 at Mon Jan 11 09:40:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -16098,144 +16004,143 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.174478649840962 - Root 2 : 6.574843623100610 - Root 3 : 10.967670665904860 - Root 4 : 12.199096693197330 - Root 5 : 12.699183808404140 - Root 6 : 13.678895530534090 - Root 7 : 13.678895530546710 - Root 8 : 13.851158701894030 - Root 9 : 16.039109377350430 - Root 10 : 16.039109377363930 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 0.617767134428844 + Root 2 : 7.810400432552403 + Root 3 : 11.006780735205540 + Root 4 : 12.306106950358750 + Root 5 : 12.760248508210560 + Root 6 : 13.735780901712050 + Root 7 : 13.735780901721410 + Root 8 : 14.303379444475890 + Root 9 : 16.092064658571860 + Root 10 : 16.092064658579990 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001376261741945 + Root 2 not converged, maximum delta is 0.002142152848322 + Root 3 not converged, maximum delta is 0.002214139692046 + Root 4 not converged, maximum delta is 0.003186865336744 + Root 5 not converged, maximum delta is 0.004613183313716 + Root 6 not converged, maximum delta is 0.001446358044706 + Root 7 not converged, maximum delta is 0.001446358044705 + Root 8 not converged, maximum delta is 0.002120167707413 + Root 9 not converged, maximum delta is 0.001319902558308 + Root 10 not converged, maximum delta is 0.001319902558411 + Excitation Energies [eV] at current iteration: + Root 1 : 0.617388572119275 Change is -0.000378562309569 + Root 2 : 7.809875234018144 Change is -0.000525198534258 + Root 3 : 11.006122893689090 Change is -0.000657841516444 + Root 4 : 12.305396366141860 Change is -0.000710584216892 + Root 5 : 12.759351773491470 Change is -0.000896734719091 + Root 6 : 13.735557837966980 Change is -0.000223063745065 + Root 7 : 13.735557837976360 Change is -0.000223063745053 + Root 8 : 14.302875061155220 Change is -0.000504383320672 + Root 9 : 16.091825482287060 Change is -0.000239176284801 + Root 10 : 16.091825482295230 Change is -0.000239176284765 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.002119977074259 - Root 4 not converged, maximum delta is 0.001635664397535 - Root 5 not converged, maximum delta is 0.004099887275827 - Root 6 not converged, maximum delta is 0.039517127340400 - Root 7 not converged, maximum delta is 0.039517127340372 - Root 8 not converged, maximum delta is 0.001382614775439 - Root 9 not converged, maximum delta is 0.267413921623883 - Root 10 not converged, maximum delta is 0.267413921623886 - Excitation Energies [eV] at current iteration: - Root 1 : -3.174542091079049 Change is -0.000063441238086 - Root 2 : 6.574741906433699 Change is -0.000101716666910 - Root 3 : 10.966998872879560 Change is -0.000671793025306 - Root 4 : 12.198647069821130 Change is -0.000449623376190 - Root 5 : 12.698341589418810 Change is -0.000842218985330 - Root 6 : 13.678715673270070 Change is -0.000179857264019 - Root 7 : 13.678715673282850 Change is -0.000179857263868 - Root 8 : 13.850726172360310 Change is -0.000432529533722 - Root 9 : 16.038905014262320 Change is -0.000204363088111 - Root 10 : 16.038905014268540 Change is -0.000204363095391 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001712476523969 + Root 3 not converged, maximum delta is 0.001607191247264 Root 4 has converged. - Root 5 not converged, maximum delta is 0.001082860608320 - Root 6 not converged, maximum delta is 0.285853054451268 - Root 7 not converged, maximum delta is 0.285853054451213 + Root 5 not converged, maximum delta is 0.001431323131531 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.282231866922184 - Root 10 not converged, maximum delta is 0.282231866922191 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.174530876960069 Change is 0.000011214118979 - Root 2 : 6.574741898897482 Change is -0.000000007536217 - Root 3 : 10.966965475452790 Change is -0.000033397426767 - Root 4 : 12.198646192864540 Change is -0.000000876956598 - Root 5 : 12.698313010121930 Change is -0.000028579296876 - Root 6 : 13.678715183040450 Change is -0.000000490229619 - Root 7 : 13.678715183049790 Change is -0.000000490233057 - Root 8 : 13.850724571254890 Change is -0.000001601105421 - Root 9 : 16.038904691486850 Change is -0.000000322775467 - Root 10 : 16.038904691500160 Change is -0.000000322768374 - Iteration 4 Dimension 62 NMult 56 NNew 6 - CISAX will form 6 AO SS matrices at one time. - NMat= 6 NSing= 6 JSym2X= 0. - DSYEVD-2 returned Info= 125 IAlg= 4 N= 62 NDim= 62 NE2= 391721 trying DSYEV. + Root 1 : 0.617387796510761 Change is -0.000000775608514 + Root 2 : 7.809871808641707 Change is -0.000003425376438 + Root 3 : 11.006088411171710 Change is -0.000034482517387 + Root 4 : 12.305394028062110 Change is -0.000002338079755 + Root 5 : 12.759319160906430 Change is -0.000032612585047 + Root 6 : 13.735556900857420 Change is -0.000000937109565 + Root 7 : 13.735556900866780 Change is -0.000000937109583 + Root 8 : 14.302871720072750 Change is -0.000003341082468 + Root 9 : 16.091824968406930 Change is -0.000000513880139 + Root 10 : 16.091824968415120 Change is -0.000000513880108 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.212399543885036 - Root 7 not converged, maximum delta is 0.212399543885005 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.115623430904988 - Root 10 not converged, maximum delta is 0.115623430904943 + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.174530876960315 Change is -0.000000000000246 - Root 2 : 6.574741898897469 Change is -0.000000000000013 - Root 3 : 10.966964914275470 Change is -0.000000561177325 - Root 4 : 12.198646192864460 Change is -0.000000000000074 - Root 5 : 12.698312919259300 Change is -0.000000090862636 - Root 6 : 13.678715183037820 Change is -0.000000000002634 - Root 7 : 13.678715183050980 Change is 0.000000000001190 - Root 8 : 13.850724571254840 Change is -0.000000000000054 - Root 9 : 16.038904691100790 Change is -0.000000000386066 - Root 10 : 16.038904691112720 Change is -0.000000000387443 + Root 1 : 0.617387796510767 Change is 0.000000000000006 + Root 2 : 7.809871808641719 Change is 0.000000000000012 + Root 3 : 11.006087272681560 Change is -0.000001138490148 + Root 4 : 12.305394028062100 Change is -0.000000000000006 + Root 5 : 12.759319066578760 Change is -0.000000094327663 + Root 6 : 13.735556900857390 Change is -0.000000000000030 + Root 7 : 13.735556900866750 Change is -0.000000000000030 + Root 8 : 14.302871720072730 Change is -0.000000000000018 + Root 9 : 16.091824968406910 Change is -0.000000000000018 + Root 10 : 16.091824968415000 Change is -0.000000000000121 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.014 Y2= 0.014 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.091 Y2= 0.091 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.017 Y2= 0.017 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.8963 3.5960 0.5792 + 2 0.0000 0.0000 2.4620 6.0616 1.1598 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0538 0.0029 0.0010 - 9 -1.3798 -0.1180 0.0000 1.9179 0.7536 - 10 0.1180 -1.3798 0.0000 1.9179 0.7536 + 8 0.0000 0.0000 0.4623 0.2137 0.0749 + 9 1.4364 -0.0951 0.0000 2.0722 0.8169 + 10 0.0951 1.4364 0.0000 2.0722 0.8169 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4518 0.2041 0.5632 + 2 0.0000 0.0000 -0.3550 0.1261 0.2928 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0091 0.0001 0.0001 - 9 0.6617 0.0566 0.0000 0.4410 0.4988 - 10 -0.0566 0.6617 0.0000 0.4410 0.4988 + 8 0.0000 0.0000 0.0066 0.0000 0.0001 + 9 -0.6350 0.0421 0.0000 0.4050 0.4566 + 10 -0.0421 -0.6350 0.0000 0.4050 0.4566 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -16246,20 +16151,20 @@ 6 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 - 9 -0.0936 1.0941 0.0000 - 10 -1.0941 -0.0936 0.0000 + 9 -0.0695 -1.0500 0.0000 + 10 1.0500 -0.0695 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4940 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1741 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9135 -0.9135 -0.7804 0.0000 0.0000 0.0000 + 5 -0.8738 -0.8738 -0.7088 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0301 0.0000 0.0000 0.0000 - 9 0.0000 0.0000 0.0000 0.0000 1.0941 0.0936 - 10 0.0000 0.0000 0.0000 0.0000 -0.0936 1.0941 + 8 0.0000 0.0000 0.0217 0.0000 0.0000 0.0000 + 9 0.0000 0.0000 0.0000 0.0000 -1.0500 0.0695 + 10 0.0000 0.0000 0.0000 0.0000 -0.0695 -1.0500 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -16284,94 +16189,98 @@ 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 - 9 -91.3330 91.3330 0.0000 0.0000 - 10 91.3330 -91.3330 0.0000 0.0000 + 9 70.6265 -70.6264 0.0000 0.0000 + 10 -70.6264 70.6265 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8567 0.8567 0.5711 + 2 0.0000 0.0000 -0.8741 0.8741 0.5828 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0005 0.0005 0.0003 - 9 -0.9130 -0.0067 0.0000 0.9197 0.6131 - 10 -0.0067 -0.9130 0.0000 0.9197 0.6131 + 8 0.0000 0.0000 0.0030 -0.0030 -0.0020 + 9 -0.9121 -0.0040 0.0000 0.9161 0.6107 + 10 -0.0040 -0.9121 0.0000 0.9161 0.6107 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.1745 eV -390.56 nm f=-0.0000 =2.000 - 1A -> 2A -0.69576 - 1A -> 4A 0.14554 - 1B -> 2B 0.69576 - 1B -> 4B -0.14554 + Excited State 1: 3.000-?Sym 0.6174 eV 2008.21 nm f=0.0000 =2.000 + 1A -> 2A -0.69567 + 1A -> 4A 0.12234 + 1B -> 2B 0.69567 + 1B -> 4B -0.12234 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.12634168491 + Total Energy, E(CIS) = -0.986991231700 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 6.5747 eV 188.58 nm f=0.5792 =0.000 - 1A -> 2A 0.73373 - 1B -> 2B 0.73373 - 1A <- 2A -0.20587 - 1B <- 2B -0.20587 + Excited State 2: 1.000-?Sym 7.8099 eV 158.75 nm f=1.1598 =0.000 + 1A -> 2A 0.68626 + 1A -> 4A 0.16821 + 1B -> 2B 0.68626 + 1B -> 4B 0.16821 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.9670 eV 113.05 nm f=0.0000 =2.000 - 1A -> 3A -0.70547 - 1B -> 3B 0.70547 + Excited State 3: 3.000-?Sym 11.0061 eV 112.65 nm f=0.0000 =2.000 + 1A -> 3A -0.70512 + 1B -> 3B 0.70512 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.1986 eV 101.64 nm f=0.0000 =2.000 - 1A -> 2A -0.14238 - 1A -> 4A -0.69252 - 1B -> 2B 0.14238 - 1B -> 4B 0.69252 + Excited State 4: 3.000-?Sym 12.3054 eV 100.76 nm f=0.0000 =2.000 + 1A -> 2A -0.12462 + 1A -> 4A -0.69373 + 1B -> 2B 0.12462 + 1B -> 4B 0.69373 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.6983 eV 97.64 nm f=0.0000 =0.000 - 1A -> 3A 0.70724 - 1B -> 3B 0.70724 + Excited State 5: 1.000-?Sym 12.7593 eV 97.17 nm f=0.0000 =0.000 + 1A -> 3A 0.70634 + 1B -> 3B 0.70634 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.6787 eV 90.64 nm f=0.0000 =2.000 - 1A -> 5A -0.27664 - 1A -> 6A 0.65082 - 1B -> 5B -0.65081 - 1B -> 6B 0.27665 + Excited State 6: 3.000-?Sym 13.7356 eV 90.27 nm f=0.0000 =2.000 + 1A -> 5A 0.31298 + 1A -> 6A -0.63345 + 1B -> 5B 0.63345 + 1B -> 6B -0.31299 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6787 eV 90.64 nm f=0.0000 =2.000 - 1A -> 5A 0.65082 - 1A -> 6A 0.27664 - 1B -> 5B -0.27665 - 1B -> 6B -0.65081 + Excited State 7: 3.000-?Sym 13.7356 eV 90.27 nm f=0.0000 =2.000 + 1A -> 5A 0.63345 + 1A -> 6A 0.31298 + 1B -> 5B -0.31299 + 1B -> 6B -0.63345 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 13.8507 eV 89.51 nm f=0.0010 =0.000 - 1A -> 2A 0.10558 - 1A -> 4A -0.70504 - 1B -> 2B 0.10558 - 1B -> 4B -0.70504 + Excited State 8: 1.000-?Sym 14.3029 eV 86.68 nm f=0.0749 =0.000 + 1A -> 2A 0.16786 + 1A -> 4A -0.68677 + 1B -> 2B 0.16786 + 1B -> 4B -0.68677 Excited state symmetry could not be determined. - Excited State 9: 1.000-?Sym 16.0389 eV 77.30 nm f=0.7536 =0.000 - 1A -> 6A -0.70238 - 1B -> 5B -0.70238 + Excited State 9: 1.000-?Sym 16.0918 eV 77.05 nm f=0.8169 =0.000 + 1A -> 5A -0.19109 + 1A -> 6A 0.68079 + 1B -> 5B 0.68079 + 1B -> 6B -0.19111 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 16.0389 eV 77.30 nm f=0.7536 =0.000 - 1A -> 5A -0.70238 - 1B -> 6B -0.70238 + Excited State 10: 1.000-?Sym 16.0918 eV 77.05 nm f=0.8169 =0.000 + 1A -> 5A 0.68079 + 1A -> 6A 0.19109 + 1B -> 5B 0.19111 + 1B -> 6B 0.68079 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:41:03 2021, MaxMem= 33554432 cpu: 8.2 + Leave Link 914 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 26 3.401507 - Leave Link 108 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -16394,7 +16303,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 309.5401854 309.5401854 - Leave Link 202 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -16408,7 +16317,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -16419,14 +16328,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -16443,7 +16352,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.02524422560810 - Leave Link 401 at Mon Jan 11 09:41:04 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -16532,7 +16441,7 @@ KE= 7.364186212166D-01 PE=-2.424823249229D+00 EE= 3.917377573899D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:41:05 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:01:52 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -16544,10 +16453,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12510800D+02 - Leave Link 801 at Mon Jan 11 09:41:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:01:52 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -16559,170 +16468,217 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.228199740361439 - Root 2 : 6.366227088591454 - Root 3 : 10.925499606495040 - Root 4 : 12.074904086550900 - Root 5 : 12.640707820050220 - Root 6 : 13.656348420450590 - Root 7 : 13.656348420461470 - Root 8 : 13.690010984831340 - Root 9 : 15.978090623488250 - Root 10 : 15.978090623496970 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 0.366113780786836 + Root 2 : 7.687058434920582 + Root 3 : 10.964198786879800 + Root 4 : 12.181639725724340 + Root 5 : 12.699923502100520 + Root 6 : 13.711722534640010 + Root 7 : 13.711722534650840 + Root 8 : 14.146014732990570 + Root 9 : 16.029033657731360 + Root 10 : 16.029033657736000 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001248425420128 + Root 2 not converged, maximum delta is 0.001990990040644 + Root 3 not converged, maximum delta is 0.001845475866922 + Root 4 not converged, maximum delta is 0.003169099191008 + Root 5 not converged, maximum delta is 0.004668317141459 + Root 6 not converged, maximum delta is 0.001341036306009 + Root 7 not converged, maximum delta is 0.001341036306009 + Root 8 not converged, maximum delta is 0.002163549671970 + Root 9 not converged, maximum delta is 0.001504070762434 + Root 10 not converged, maximum delta is 0.001504070762459 + Excitation Energies [eV] at current iteration: + Root 1 : 0.365817261617927 Change is -0.000296519168909 + Root 2 : 7.686553335988478 Change is -0.000505098932104 + Root 3 : 10.963757124084010 Change is -0.000441662795785 + Root 4 : 12.180937450943470 Change is -0.000702274780873 + Root 5 : 12.699311378495420 Change is -0.000612123605098 + Root 6 : 13.711446023614950 Change is -0.000276511025060 + Root 7 : 13.711446023625790 Change is -0.000276511025048 + Root 8 : 14.145489492616320 Change is -0.000525240374254 + Root 9 : 16.028660869827390 Change is -0.000372787903966 + Root 10 : 16.028660869832150 Change is -0.000372787903857 + Iteration 3 Dimension 30 NMult 20 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001675276311873 - Root 4 not converged, maximum delta is 0.001844385418197 - Root 5 not converged, maximum delta is 0.003814610381509 - Root 6 not converged, maximum delta is 0.114208133805604 - Root 7 not converged, maximum delta is 0.114208133805576 - Root 8 not converged, maximum delta is 0.001470954111969 - Root 9 not converged, maximum delta is 0.045251089770406 - Root 10 not converged, maximum delta is 0.045251089770385 - Excitation Energies [eV] at current iteration: - Root 1 : -3.228257985301278 Change is -0.000058244939838 - Root 2 : 6.366096958093244 Change is -0.000130130498211 - Root 3 : 10.925041317980370 Change is -0.000458288514671 - Root 4 : 12.074358609086770 Change is -0.000545477464130 - Root 5 : 12.640007251817480 Change is -0.000700568232742 - Root 6 : 13.656103619096630 Change is -0.000244801353960 - Root 7 : 13.656103619107230 Change is -0.000244801354247 - Root 8 : 13.689535570866130 Change is -0.000475413965207 - Root 9 : 15.977853923377630 Change is -0.000236700110615 - Root 10 : 15.977853923386030 Change is -0.000236700110935 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001490776411538 + Root 3 not converged, maximum delta is 0.001507220170160 Root 4 has converged. - Root 5 not converged, maximum delta is 0.001059237444331 - New state 6 was old state 7 - Root 6 not converged, maximum delta is 0.419615003942604 - New state 7 was old state 6 - Root 7 not converged, maximum delta is 0.419615003942844 + Root 5 not converged, maximum delta is 0.001193153591725 + Root 6 not converged, maximum delta is 0.001411459700377 + Root 7 not converged, maximum delta is 0.001411459700372 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.010228344424100 + Root 10 not converged, maximum delta is 0.010228344424097 + Excitation Energies [eV] at current iteration: + Root 1 : 0.365816606893524 Change is -0.000000654724403 + Root 2 : 7.686550675836204 Change is -0.000002660152273 + Root 3 : 10.963729954143610 Change is -0.000027169940396 + Root 4 : 12.180934567730610 Change is -0.000002883212856 + Root 5 : 12.699285995330400 Change is -0.000025383165022 + Root 6 : 13.711444935312360 Change is -0.000001088302596 + Root 7 : 13.711444935323200 Change is -0.000001088302590 + Root 8 : 14.145485670600580 Change is -0.000003822015737 + Root 9 : 16.028660150089620 Change is -0.000000719737773 + Root 10 : 16.028660150094360 Change is -0.000000719737791 + Iteration 4 Dimension 32 NMult 30 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 trying DSYEV. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.002387044157251 + Root 7 not converged, maximum delta is 0.002387044157249 Root 8 has converged. No map to state 9 New state 10 was old state 9 - Root 10 not converged, maximum delta is 0.199531772161154 + Root 10 not converged, maximum delta is 0.010762341229056 Excitation Energies [eV] at current iteration: - Root 1 : -3.228245871709469 Change is 0.000012113591808 - Root 2 : 6.366096909197966 Change is -0.000000048895277 - Root 3 : 10.925015687254410 Change is -0.000025630725957 - Root 4 : 12.074357257624790 Change is -0.000001351461980 - Root 5 : 12.639979902482360 Change is -0.000027349335124 - Root 6 : 13.656103182975930 Change is -0.000000436131295 - Root 7 : 13.656103182978650 Change is -0.000000436117972 - Root 8 : 13.689534555691370 Change is -0.000001015174770 - Root 9 : 15.897023646077550 - Root 10 : 15.977853541808860 Change is -0.000000381568771 - Iteration 4 Dimension 63 NMult 56 NNew 7 - CISAX will form 7 AO SS matrices at one time. - NMat= 7 NSing= 7 JSym2X= 0. + Root 1 : 0.365816606893523 Change is -0.000000000000001 + Root 2 : 7.686550675836210 Change is 0.000000000000005 + Root 3 : 10.963729251418290 Change is -0.000000702725320 + Root 4 : 12.180934567730610 Change is -0.000000000000005 + Root 5 : 12.699285929025270 Change is -0.000000066305127 + Root 6 : 13.711444935312390 Change is 0.000000000000033 + Root 7 : 13.711444935323220 Change is 0.000000000000027 + Root 8 : 14.145485670600530 Change is -0.000000000000057 + Root 9 : 15.915223453536860 + Root 10 : 16.028660150089600 Change is -0.000000000000015 + Iteration 5 Dimension 33 NMult 32 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.008894338373712 - Root 7 not converged, maximum delta is 0.008894338606283 + Root 6 has converged. + Root 7 has converged. Root 8 has converged. - Root 9 not converged, maximum delta is 0.027173663269809 - Root 10 not converged, maximum delta is 0.060785250113032 + Root 9 not converged, maximum delta is 0.041995236204081 + Root 10 not converged, maximum delta is 0.001960701795589 Excitation Energies [eV] at current iteration: - Root 1 : -3.228245871709533 Change is -0.000000000000063 - Root 2 : 6.366096909197888 Change is -0.000000000000078 - Root 3 : 10.925015499891500 Change is -0.000000187362910 - Root 4 : 12.074357257624760 Change is -0.000000000000029 - Root 5 : 12.639979839612980 Change is -0.000000062869379 - Root 6 : 13.656103182975130 Change is -0.000000000000807 - Root 7 : 13.656103182976830 Change is -0.000000000001825 - Root 8 : 13.689534555691430 Change is 0.000000000000060 - Root 9 : 15.771900638581630 Change is -0.125123007495912 - Root 10 : 15.977853541318610 Change is -0.000000000490250 - Iteration 5 Dimension 65 NMult 63 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : 0.365816606893512 Change is -0.000000000000011 + Root 2 : 7.686550675836169 Change is -0.000000000000041 + Root 3 : 10.963729251418210 Change is -0.000000000000086 + Root 4 : 12.180934567730630 Change is 0.000000000000017 + Root 5 : 12.699285929025200 Change is -0.000000000000071 + Root 6 : 13.711444935312410 Change is 0.000000000000021 + Root 7 : 13.711444935323260 Change is 0.000000000000033 + Root 8 : 14.145485670600540 Change is 0.000000000000015 + Root 9 : 15.838825499940850 Change is -0.076397953596009 + Root 10 : 16.028660150089610 Change is 0.000000000000009 + Iteration 6 Dimension 34 NMult 33 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 not converged, maximum delta is 0.150397143764420 - Root 7 not converged, maximum delta is 0.150397143786562 + Root 6 has converged. + Root 7 has converged. + Root 8 has converged. + Root 9 not converged, maximum delta is 0.002323760793806 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : 0.365816606893476 Change is -0.000000000000036 + Root 2 : 7.686550675836169 Change is 0.000000000000000 + Root 3 : 10.963729251279140 Change is -0.000000000139066 + Root 4 : 12.180934567730620 Change is -0.000000000000006 + Root 5 : 12.699285929025220 Change is 0.000000000000018 + Root 6 : 13.711444935312490 Change is 0.000000000000079 + Root 7 : 13.711444935323260 Change is 0.000000000000000 + Root 8 : 14.145485670600550 Change is 0.000000000000006 + Root 9 : 15.838105437793490 Change is -0.000720062147365 + Root 10 : 16.028660150089580 Change is -0.000000000000030 + Iteration 7 Dimension 35 NMult 34 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.228245871707559 Change is 0.000000000001974 - Root 2 : 6.366096909198121 Change is 0.000000000000233 - Root 3 : 10.925015499883580 Change is -0.000000000007924 - Root 4 : 12.074357257624810 Change is 0.000000000000056 - Root 5 : 12.639979839612960 Change is -0.000000000000020 - Root 6 : 13.656103182972880 Change is -0.000000000002251 - Root 7 : 13.656103182979120 Change is 0.000000000002287 - Root 8 : 13.689534555691360 Change is -0.000000000000066 - Root 9 : 15.771895154659050 Change is -0.000005483922579 - Root 10 : 15.977853541318700 Change is 0.000000000000094 + Root 1 : 0.365816606893548 Change is 0.000000000000073 + Root 2 : 7.686550675836253 Change is 0.000000000000085 + Root 3 : 10.963729251005270 Change is -0.000000000273872 + Root 4 : 12.180934567730650 Change is 0.000000000000030 + Root 5 : 12.699285929025170 Change is -0.000000000000048 + Root 6 : 13.711444935312430 Change is -0.000000000000060 + Root 7 : 13.711444935323280 Change is 0.000000000000018 + Root 8 : 14.145485670600610 Change is 0.000000000000060 + Root 9 : 15.838104877457670 Change is -0.000000560335822 + Root 10 : 16.028660150089640 Change is 0.000000000000060 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.009 Y2= 0.009 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.101 Y2= 0.101 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9142 3.6640 0.5715 + 2 0.0000 0.0000 2.5223 6.3621 1.1981 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0870 0.0076 0.0025 + 8 0.0000 0.0000 0.4521 0.2044 0.0708 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.2927 -0.5115 0.0000 1.9326 0.7565 + 10 1.2377 -0.7441 0.0000 2.0855 0.8190 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4413 0.1947 0.5550 + 2 0.0000 0.0000 -0.3448 0.1189 0.2806 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0245 0.0006 0.0008 + 8 0.0000 0.0000 0.0204 0.0004 0.0005 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.6143 0.2431 0.0000 0.4364 0.4955 + 10 -0.5430 0.3265 0.0000 0.4014 0.4543 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -16734,19 +16690,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4134 1.0447 0.0000 + 10 -0.5553 -0.9235 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5011 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1729 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9164 -0.9164 -0.7832 0.0000 0.0000 0.0000 + 5 -0.8770 -0.8770 -0.7121 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0834 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0693 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.0447 0.4134 + 10 0.0000 0.0000 0.0000 0.0000 -0.9235 0.5553 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -16772,89 +16728,95 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -377.9044 377.9044 0.0000 0.0000 + 10 485.9712 -485.9715 0.0000 -0.0001 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8447 0.8447 0.5632 + 2 0.0000 0.0000 -0.8697 0.8697 0.5798 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 -0.0021 0.0021 0.0014 + 8 0.0000 0.0000 0.0092 -0.0092 -0.0061 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7941 -0.1243 0.0000 0.9184 0.6123 + 10 -0.6721 -0.2429 0.0000 0.9150 0.6100 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2282 eV -384.06 nm f=-0.0000 =2.000 - 1A -> 2A -0.69543 - 1A -> 4A 0.13936 - 1B -> 2B 0.69543 - 1B -> 4B -0.13936 + Excited State 1: 3.000-?Sym 0.3658 eV 3389.24 nm f=0.0000 =2.000 + 1A -> 2A -0.69638 + 1A -> 4A 0.11846 + 1B -> 2B 0.69638 + 1B -> 4B -0.11846 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.12131539052 + Total Energy, E(CIS) = -0.989236018994 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 6.3661 eV 194.76 nm f=0.5715 =0.000 - 1A -> 2A 0.73724 - 1B -> 2B 0.73724 - 1A <- 2A -0.21745 - 1B <- 2B -0.21745 + Excited State 2: 1.000-?Sym 7.6866 eV 161.30 nm f=1.1981 =0.000 + 1A -> 2A 0.68583 + 1A -> 4A 0.16997 + 1B -> 2B 0.68583 + 1B -> 4B 0.16997 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.9250 eV 113.49 nm f=0.0000 =2.000 - 1A -> 3A -0.70559 - 1B -> 3B 0.70559 + Excited State 3: 3.000-?Sym 10.9637 eV 113.09 nm f=0.0000 =2.000 + 1A -> 3A -0.70523 + 1B -> 3B 0.70523 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 12.0744 eV 102.68 nm f=0.0000 =2.000 - 1A -> 2A -0.13854 - 1A -> 4A -0.69342 - 1B -> 2B 0.13854 - 1B -> 4B 0.69342 + Excited State 4: 3.000-?Sym 12.1809 eV 101.79 nm f=0.0000 =2.000 + 1A -> 2A -0.12065 + 1A -> 4A -0.69447 + 1B -> 2B 0.12065 + 1B -> 4B 0.69447 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.6400 eV 98.09 nm f=0.0000 =0.000 - 1A -> 3A 0.70719 - 1B -> 3B 0.70719 + Excited State 5: 1.000-?Sym 12.6993 eV 97.63 nm f=0.0000 =0.000 + 1A -> 3A 0.70631 + 1B -> 3B 0.70631 Excited state symmetry could not be determined. - Excited State 6: 3.000-?Sym 13.6561 eV 90.79 nm f=0.0000 =2.000 - 1A -> 6A 0.70650 - 1B -> 5B -0.70650 + Excited State 6: 3.000-?Sym 13.7114 eV 90.42 nm f=0.0000 =2.000 + 1A -> 5A 0.29885 + 1A -> 6A -0.64027 + 1B -> 5B 0.64027 + 1B -> 6B -0.29886 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6561 eV 90.79 nm f=0.0000 =2.000 - 1A -> 5A 0.70650 - 1B -> 6B -0.70650 + Excited State 7: 3.000-?Sym 13.7114 eV 90.42 nm f=0.0000 =2.000 + 1A -> 5A 0.64027 + 1A -> 6A 0.29885 + 1B -> 5B -0.29886 + 1B -> 6B -0.64027 Excited state symmetry could not be determined. - Excited State 8: 1.000-?Sym 13.6895 eV 90.57 nm f=0.0025 =0.000 - 1A -> 2A 0.10517 - 1A -> 4A -0.70519 - 1B -> 2B 0.10517 - 1B -> 4B -0.70519 + Excited State 8: 1.000-?Sym 14.1455 eV 87.65 nm f=0.0708 =0.000 + 1A -> 2A 0.16962 + 1A -> 4A -0.68634 + 1B -> 2B 0.16962 + 1B -> 4B -0.68634 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 15.7719 eV 78.61 nm f=0.0000 =2.000 - 1A -> 7A 0.70504 - 1B -> 7B -0.70504 + Excited State 9: 3.000-?Sym 15.8381 eV 78.28 nm f=0.0000 =2.000 + 1A -> 7A 0.70453 + 1B -> 7B -0.70453 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.9779 eV 77.60 nm f=0.7565 =0.000 - 1A -> 6A -0.70586 - 1B -> 5B -0.70586 + Excited State 10: 1.000-?Sym 16.0287 eV 77.35 nm f=0.8190 =0.000 + 1A -> 5A -0.52999 + 1A -> 6A 0.46809 + 1B -> 5B 0.46808 + 1B -> 6B -0.52999 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 9.1 + Leave Link 914 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 5.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 27 3.495993 - Leave Link 108 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -16877,7 +16839,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 293.0343902 293.0343902 - Leave Link 202 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -16891,7 +16853,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:41:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -16902,14 +16864,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:01:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -16926,7 +16888,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.01970697659118 - Leave Link 401 at Mon Jan 11 09:41:17 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:00 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -17015,7 +16977,7 @@ KE= 7.331765185984D-01 PE=-2.400565153958D+00 EE= 3.853941795811D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:41:18 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:01 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -17027,10 +16989,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12504076D+02 - Leave Link 801 at Mon Jan 11 09:41:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -17042,123 +17004,143 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 6 was old state 8 - New state 8 was old state 6 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.260735801204126 - Root 2 : 6.165304470955376 - Root 3 : 10.886741497458350 - Root 4 : 11.958897437970230 - Root 5 : 12.586717642699210 - Root 6 : 13.541063127537240 - Root 7 : 13.641056548118740 - Root 8 : 13.641056558386090 - Root 9 : 15.435513995873190 - Root 10 : 15.924744053913110 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : 0.129626787849087 + Root 2 : 7.573065188186806 + Root 3 : 10.925152010897380 + Root 4 : 12.065633000641460 + Root 5 : 12.644387648855160 + Root 6 : 13.695138284561490 + Root 7 : 13.695138284575650 + Root 8 : 14.000872024793100 + Root 9 : 15.503913351724730 + Root 10 : 15.973530180374840 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001112068898974 + Root 2 not converged, maximum delta is 0.001870875891450 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.003111260270349 + Root 5 not converged, maximum delta is 0.004238296223389 + Root 6 not converged, maximum delta is 0.004955420001340 + Root 7 not converged, maximum delta is 0.004955202257101 + Root 8 not converged, maximum delta is 0.002216180129242 + Root 9 not converged, maximum delta is 0.002472505503135 + Root 10 not converged, maximum delta is 0.001800198824384 + Excitation Energies [eV] at current iteration: + Root 1 : 0.129238844679321 Change is -0.000387943169766 + Root 2 : 7.572660513624399 Change is -0.000404674562408 + Root 3 : 10.924879372122770 Change is -0.000272638774613 + Root 4 : 12.064935827490120 Change is -0.000697173151342 + Root 5 : 12.643827683170010 Change is -0.000559965685155 + Root 6 : 13.694739540686010 Change is -0.000398743875481 + Root 7 : 13.694739540699950 Change is -0.000398743875704 + Root 8 : 14.000322997471980 Change is -0.000549027321119 + Root 9 : 15.501857535395110 Change is -0.002055816329620 + Root 10 : 15.973165421814800 Change is -0.000364758560038 + Iteration 3 Dimension 29 NMult 20 NNew 9 + CISAX will form 9 AO SS matrices at one time. + NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001932113521866 - Root 5 not converged, maximum delta is 0.003454083670506 - Root 6 not converged, maximum delta is 0.001496487169893 - Root 7 not converged, maximum delta is 0.156424740837695 - Root 8 not converged, maximum delta is 0.156423295848290 - Root 9 not converged, maximum delta is 0.001387205784840 - Root 10 not converged, maximum delta is 0.001424764849384 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001222866627592 + Root 6 not converged, maximum delta is 0.004010330633626 + Root 7 not converged, maximum delta is 0.004010218972231 + Root 8 has converged. + Root 9 has converged. + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.260834441048627 Change is -0.000098639844501 - Root 2 : 6.165248250565507 Change is -0.000056220389868 - Root 3 : 10.886465670883550 Change is -0.000275826574804 - Root 4 : 11.958410939834400 Change is -0.000486498135835 - Root 5 : 12.586131553629250 Change is -0.000586089069962 - Root 6 : 13.540612383937980 Change is -0.000450743599253 - Root 7 : 13.640852237960980 Change is -0.000204310157753 - Root 8 : 13.640852238227620 Change is -0.000204320158463 - Root 9 : 15.434249578657140 Change is -0.001264417216048 - Root 10 : 15.924428323164320 Change is -0.000315730748789 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : 0.129237775705068 Change is -0.000001068974253 + Root 2 : 7.572658727980814 Change is -0.000001785643585 + Root 3 : 10.924879343260540 Change is -0.000000028862226 + Root 4 : 12.064931712229230 Change is -0.000004115260886 + Root 5 : 12.643804144621420 Change is -0.000023538548588 + Root 6 : 13.694738167333990 Change is -0.000001373352023 + Root 7 : 13.694738167348130 Change is -0.000001373351817 + Root 8 : 14.000318798397360 Change is -0.000004199074620 + Root 9 : 15.501822894891790 Change is -0.000034640503326 + Root 10 : 15.973164918684330 Change is -0.000000503130469 + Iteration 4 Dimension 30 NMult 29 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.148823600437754 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.148823665112273 + Root 7 has converged. + Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.260824445024636 Change is 0.000009996023990 - Root 2 : 6.165248236176799 Change is -0.000000014388708 - Root 3 : 10.886465541382450 Change is -0.000000129501102 - Root 4 : 11.958410048892380 Change is -0.000000890942019 - Root 5 : 12.586106867538200 Change is -0.000024686091049 - Root 6 : 13.540611353233180 Change is -0.000001030704803 - Root 7 : 13.640851813069170 Change is -0.000000425158458 - Root 8 : 13.640851813084620 Change is -0.000000424876363 - Root 9 : 15.434247663635060 Change is -0.000001915022086 - Root 10 : 15.924426892013270 Change is -0.000001431151053 + Root 1 : 0.129237775705014 Change is -0.000000000000054 + Root 2 : 7.572658727980881 Change is 0.000000000000066 + Root 3 : 10.924879343260500 Change is -0.000000000000042 + Root 4 : 12.064931712229280 Change is 0.000000000000042 + Root 5 : 12.643804057091360 Change is -0.000000087530061 + Root 6 : 13.694738167334010 Change is 0.000000000000018 + Root 7 : 13.694738167348110 Change is -0.000000000000018 + Root 8 : 14.000318798397370 Change is 0.000000000000012 + Root 9 : 15.501822894891850 Change is 0.000000000000060 + Root 10 : 15.973164918684380 Change is 0.000000000000054 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.67D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.111 Y2= 0.111 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.017 Y2= 0.017 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9306 3.7273 0.5630 + 2 0.0000 0.0000 2.5825 6.6695 1.2374 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1188 0.0141 0.0047 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.4434 0.1966 0.0674 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.2971 -0.5136 0.0000 1.9463 0.7593 + 10 1.2412 -0.7462 0.0000 2.0975 0.8208 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4308 0.1856 0.5461 + 2 0.0000 0.0000 -0.3347 0.1120 0.2683 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.0389 0.0015 0.0020 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0333 0.0011 0.0014 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.6112 0.2419 0.0000 0.4321 0.4922 + 10 -0.5407 0.3251 0.0000 0.3981 0.4521 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -17170,19 +17152,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4228 1.0684 0.0000 + 10 -0.5683 -0.9452 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5060 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1700 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9188 -0.9188 -0.7845 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1360 0.0000 0.0000 0.0000 + 5 -0.8797 -0.8797 -0.7140 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.1164 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.0684 0.4228 + 10 0.0000 0.0000 0.0000 0.0000 -0.9452 0.5683 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -17208,95 +17190,95 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -387.8109 388.0370 0.0000 0.0754 + 10 498.7941 -498.7941 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8317 0.8317 0.5545 + 2 0.0000 0.0000 -0.8643 0.8643 0.5762 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0046 0.0046 0.0031 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0148 -0.0148 -0.0098 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7928 -0.1242 0.0000 0.9170 0.6113 + 10 -0.6712 -0.2426 0.0000 0.9138 0.6092 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2608 eV -380.22 nm f=-0.0000 =2.000 - 1A -> 2A -0.69607 - 1A -> 4A 0.13384 - 1B -> 2B 0.69607 - 1B -> 4B -0.13384 + Excited State 1: 3.000-?Sym 0.1292 eV 9593.49 nm f=0.0000 =2.000 + 1A -> 2A -0.69701 + 1A -> 4A 0.11487 + 1B -> 2B 0.69701 + 1B -> 4B -0.11487 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.11578582000 + Total Energy, E(CIS) = -0.991203320332 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 6.1652 eV 201.10 nm f=0.5630 =0.000 - 1A -> 2A 0.74097 - 1B -> 2B 0.74097 - 1A <- 2A -0.22917 - 1B <- 2B -0.22917 + Excited State 2: 1.000-?Sym 7.5727 eV 163.73 nm f=1.2374 =0.000 + 1A -> 2A 0.68543 + 1A -> 4A 0.17160 + 1B -> 2B 0.68543 + 1B -> 4B 0.17160 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.8865 eV 113.89 nm f=0.0000 =2.000 - 1A -> 3A -0.70571 - 1B -> 3B 0.70571 + Excited State 3: 3.000-?Sym 10.9249 eV 113.49 nm f=0.0000 =2.000 + 1A -> 3A -0.70535 + 1B -> 3B 0.70535 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.9584 eV 103.68 nm f=0.0000 =2.000 - 1A -> 2A -0.13501 - 1A -> 4A -0.69423 - 1B -> 2B 0.13501 - 1B -> 4B 0.69423 + Excited State 4: 3.000-?Sym 12.0649 eV 102.76 nm f=0.0000 =2.000 + 1A -> 2A -0.11698 + 1A -> 4A -0.69514 + 1B -> 2B 0.11698 + 1B -> 4B 0.69514 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.5861 eV 98.51 nm f=0.0000 =0.000 - 1A -> 3A 0.70715 - 1B -> 3B 0.70715 + Excited State 5: 1.000-?Sym 12.6438 eV 98.06 nm f=0.0000 =0.000 + 1A -> 3A 0.70628 + 1B -> 3B 0.70628 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 13.5406 eV 91.56 nm f=0.0047 =0.000 - 1A -> 2A 0.10469 - 1A -> 4A -0.70535 - 1B -> 2B 0.10469 - 1B -> 4B -0.70535 + Excited State 6: 3.000-?Sym 13.6947 eV 90.53 nm f=0.0000 =2.000 + 1A -> 5A -0.17380 + 1A -> 6A -0.68491 + 1B -> 5B 0.68491 + 1B -> 6B 0.17380 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6409 eV 90.89 nm f=0.0000 =2.000 - 1A -> 5A 0.28535 - 1A -> 6A 0.64708 - 1B -> 5B -0.64708 - 1B -> 6B -0.28535 + Excited State 7: 3.000-?Sym 13.6947 eV 90.53 nm f=0.0000 =2.000 + 1A -> 5A 0.68491 + 1A -> 6A -0.17380 + 1B -> 5B 0.17380 + 1B -> 6B -0.68491 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6409 eV 90.89 nm f=0.0000 =2.000 - 1A -> 5A 0.64708 - 1A -> 6A -0.28535 - 1B -> 5B 0.28535 - 1B -> 6B -0.64708 + Excited State 8: 1.000-?Sym 14.0003 eV 88.56 nm f=0.0674 =0.000 + 1A -> 2A 0.17125 + 1A -> 4A -0.68593 + 1B -> 2B 0.17125 + 1B -> 4B -0.68593 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 15.4342 eV 80.33 nm f=0.0000 =2.000 - 1A -> 7A 0.70524 - 1B -> 7B -0.70524 + Excited State 9: 3.000-?Sym 15.5018 eV 79.98 nm f=0.0000 =2.000 + 1A -> 7A 0.70469 + 1B -> 7B -0.70469 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.9244 eV 77.86 nm f=0.7593 =0.000 - 1A -> 5A -0.49458 - 1A -> 6A -0.50607 - 1B -> 5B -0.50607 - 1B -> 6B -0.49458 + Excited State 10: 1.000-?Sym 15.9732 eV 77.62 nm f=0.8208 =0.000 + 1A -> 5A -0.10169 + 1A -> 6A 0.69975 + 1B -> 5B 0.69975 + 1B -> 6B -0.10169 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 6.6 + Leave Link 914 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 4.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 28 3.590480 - Leave Link 108 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -17319,7 +17301,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 277.8144600 277.8144600 - Leave Link 202 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -17333,7 +17315,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -17344,14 +17326,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:41:26 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -17368,7 +17350,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.01444233773599 - Leave Link 401 at Mon Jan 11 09:41:27 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -17457,7 +17439,7 @@ KE= 7.305379813480D-01 PE=-2.377849886845D+00 EE= 3.793028617629D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:41:28 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:08 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -17469,10 +17451,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12499406D+02 - Leave Link 801 at Mon Jan 11 09:41:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -17484,151 +17466,146 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 7 was old state 8 - New state 8 was old state 7 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.276131329817970 - Root 2 : 5.971927790206484 - Root 3 : 10.851178566791260 - Root 4 : 11.850633032779240 - Root 5 : 12.537029417080890 - Root 6 : 13.403457355876900 - Root 7 : 13.632693544165340 - Root 8 : 13.632693905791390 - Root 9 : 15.113588126056180 - Root 10 : 15.878479462971830 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -0.092990235409997 + Root 2 : 7.468068217733395 + Root 3 : 10.889420424826770 + Root 4 : 11.957437093048030 + Root 5 : 12.593276610209670 + Root 6 : 13.685319163335140 + Root 7 : 13.685319163365370 + Root 8 : 13.867008750455180 + Root 9 : 15.182969848864380 + Root 10 : 15.925163879179090 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 not converged, maximum delta is 0.001011729890688 + Root 2 not converged, maximum delta is 0.001738417623740 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.003091950317170 + Root 5 not converged, maximum delta is 0.003646567471953 + Root 6 not converged, maximum delta is 0.227998650154013 + Root 7 not converged, maximum delta is 0.228001058440047 + Root 8 not converged, maximum delta is 0.002241544386485 + Root 9 not converged, maximum delta is 0.002072120644212 + Root 10 not converged, maximum delta is 0.001680308945341 + Excitation Energies [eV] at current iteration: + Root 1 : -0.093291143882393 Change is -0.000300908472396 + Root 2 : 7.467710355597307 Change is -0.000357862136087 + Root 3 : 10.889230480794050 Change is -0.000189944032727 + Root 4 : 11.956738934450580 Change is -0.000698158597449 + Root 5 : 12.592746841893780 Change is -0.000529768315895 + Root 6 : 13.684908602693610 Change is -0.000410560641538 + Root 7 : 13.684908603325020 Change is -0.000410560040357 + Root 8 : 13.866415413429010 Change is -0.000593337026170 + Root 9 : 15.181338872831120 Change is -0.001630976033257 + Root 10 : 15.924912543349330 Change is -0.000251335829757 + Iteration 3 Dimension 29 NMult 20 NNew 9 + CISAX will form 9 AO SS matrices at one time. + NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.002003798864412 - Root 5 not converged, maximum delta is 0.003026454944293 - Root 6 not converged, maximum delta is 0.001533268141159 - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.111106489562007 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.111087394802407 - Root 9 not converged, maximum delta is 0.001224573267658 - Root 10 not converged, maximum delta is 0.001005755496553 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001191678513140 + Root 6 not converged, maximum delta is 0.044727980940942 + Root 7 not converged, maximum delta is 0.044733181558474 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001091426169562 + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.276224293248223 Change is -0.000092963430253 - Root 2 : 5.971879412588050 Change is -0.000048377618434 - Root 3 : 10.850994908214150 Change is -0.000183658577110 - Root 4 : 11.850164208107200 Change is -0.000468824672039 - Root 5 : 12.536562078863440 Change is -0.000467338217454 - Root 6 : 13.402948715300270 Change is -0.000508640576625 - Root 7 : 13.632426807886590 Change is -0.000267097904803 - Root 8 : 13.632426813708550 Change is -0.000266730456791 - Root 9 : 15.112549782392330 Change is -0.001038343663851 - Root 10 : 15.878195970421650 Change is -0.000283492550177 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -0.093292017275255 Change is -0.000000873392862 + Root 2 : 7.467708904101720 Change is -0.000001451495588 + Root 3 : 10.889230480629220 Change is -0.000000000164830 + Root 4 : 11.956734445221570 Change is -0.000004489229015 + Root 5 : 12.592727193133930 Change is -0.000019648759848 + Root 6 : 13.684907270307190 Change is -0.000001332386422 + Root 7 : 13.684907270426740 Change is -0.000001332898276 + Root 8 : 13.866410670345260 Change is -0.000004743083750 + Root 9 : 15.181287811449350 Change is -0.000051061381775 + Root 10 : 15.924912132351760 Change is -0.000000410997571 + Iteration 4 Dimension 32 NMult 29 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 has converged. - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.123329637983622 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.123349891518184 + New state 6 was old state 7 + Root 6 not converged, maximum delta is 0.002673491951363 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.002671174883194 + Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.276215794388411 Change is 0.000008498859812 - Root 2 : 5.971879406470102 Change is -0.000000006117948 - Root 3 : 10.850994888272120 Change is -0.000000019942023 - Root 4 : 11.850163661082730 Change is -0.000000547024471 - Root 5 : 12.536542341085540 Change is -0.000019737777903 - Root 6 : 13.402947976498720 Change is -0.000000738801557 - Root 7 : 13.632426312746910 Change is -0.000000500961639 - Root 8 : 13.632426312799360 Change is -0.000000495087231 - Root 9 : 15.112548593375860 Change is -0.000001189016461 - Root 10 : 15.878187702910340 Change is -0.000008267511316 - Iteration 4 Dimension 55 NMult 54 NNew 1 - CISAX will form 1 AO SS matrices at one time. - NMat= 1 NSing= 1 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.056723659399168 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.056723560473980 - Root 9 has converged. - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -3.276215794388173 Change is 0.000000000000238 - Root 2 : 5.971879406470226 Change is 0.000000000000124 - Root 3 : 10.850994888272050 Change is -0.000000000000077 - Root 4 : 11.850163661082780 Change is 0.000000000000048 - Root 5 : 12.536542341085520 Change is -0.000000000000020 - Root 6 : 13.402947976498720 Change is 0.000000000000000 - Root 7 : 13.632426312564820 Change is -0.000000000234532 - Root 8 : 13.632426312746160 Change is -0.000000000000749 - Root 9 : 15.112548593375870 Change is 0.000000000000006 - Root 10 : 15.878187699950570 Change is -0.000000002959767 + Root 1 : -0.093292017275273 Change is -0.000000000000018 + Root 2 : 7.467708904101731 Change is 0.000000000000012 + Root 3 : 10.889230455797250 Change is -0.000000024831967 + Root 4 : 11.956734445221530 Change is -0.000000000000036 + Root 5 : 12.592727049810380 Change is -0.000000143323548 + Root 6 : 13.684907269821770 Change is -0.000000000604975 + Root 7 : 13.684907270307190 Change is 0.000000000000006 + Root 8 : 13.866410670345250 Change is -0.000000000000006 + Root 9 : 15.181287125100230 Change is -0.000000686349113 + Root 10 : 15.924912132351890 Change is 0.000000000000127 + Convergence on energies, max DE= 6.86D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.009 Y2= 0.009 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.122 Y2= 0.122 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.007 Y2= 0.007 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9458 3.7860 0.5539 + 2 0.0000 0.0000 2.6427 6.9840 1.2778 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1494 0.0223 0.0073 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.4361 0.1902 0.0646 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3010 -0.5160 0.0000 1.9588 0.7620 + 10 1.2444 -0.7482 0.0000 2.1083 0.8225 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4203 0.1766 0.5366 + 2 0.0000 0.0000 -0.3247 0.1054 0.2561 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.0523 0.0027 0.0037 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0454 0.0021 0.0027 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.6081 0.2412 0.0000 0.4280 0.4890 + 10 -0.5386 0.3238 0.0000 0.3949 0.4499 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -17640,19 +17617,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4330 1.0917 0.0000 + 10 -0.5813 -0.9669 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5090 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1657 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9209 -0.9209 -0.7836 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1879 0.0000 0.0000 0.0000 + 5 -0.8821 -0.8821 -0.7141 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.1630 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.0917 0.4330 + 10 0.0000 0.0000 0.0000 0.0000 -0.9669 0.5813 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -17678,95 +17655,95 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -398.3761 398.3767 0.0000 0.0002 + 10 511.5475 -511.5476 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8178 0.8178 0.5452 + 2 0.0000 0.0000 -0.8580 0.8580 0.5720 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0078 0.0078 0.0052 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0198 -0.0198 -0.0132 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7911 -0.1245 0.0000 0.9156 0.6104 + 10 -0.6702 -0.2423 0.0000 0.9125 0.6083 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2762 eV -378.44 nm f=-0.0000 =2.000 - 1A -> 2A -0.69747 - 1A -> 4A 0.12884 - 1B -> 2B 0.69747 - 1B -> 4B -0.12884 + Excited State 1: 3.000-?Sym -0.0933 eV -13289.90 nm f=-0.0000 =2.000 + 1A -> 2A -0.69759 + 1A -> 4A 0.11155 + 1B -> 2B 0.69759 + 1B -> 4B -0.11155 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.10989344372 + Total Energy, E(CIS) = -0.992923142123 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 5.9719 eV 207.61 nm f=0.5539 =0.000 - 1A -> 2A 0.74490 - 1B -> 2B 0.74490 - 1A <- 2A -0.24105 - 1B <- 2B -0.24105 + Excited State 2: 1.000-?Sym 7.4677 eV 166.03 nm f=1.2778 =0.000 + 1A -> 2A 0.68504 + 1A -> 4A 0.17314 + 1B -> 2B 0.68504 + 1B -> 4B 0.17314 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.8510 eV 114.26 nm f=0.0000 =2.000 - 1A -> 3A -0.70584 - 1B -> 3B 0.70584 + Excited State 3: 3.000-?Sym 10.8892 eV 113.86 nm f=0.0000 =2.000 + 1A -> 3A -0.70547 + 1B -> 3B 0.70547 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.8502 eV 104.63 nm f=0.0000 =2.000 - 1A -> 2A -0.13176 - 1A -> 4A -0.69496 - 1B -> 2B 0.13176 - 1B -> 4B 0.69496 + Excited State 4: 3.000-?Sym 11.9567 eV 103.69 nm f=0.0000 =2.000 + 1A -> 2A -0.11359 + 1A -> 4A -0.69574 + 1B -> 2B 0.11359 + 1B -> 4B 0.69574 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.5365 eV 98.90 nm f=0.0000 =0.000 - 1A -> 3A 0.70711 - 1B -> 3B 0.70711 + Excited State 5: 1.000-?Sym 12.5927 eV 98.46 nm f=0.0000 =0.000 + 1A -> 3A 0.70625 + 1B -> 3B 0.70625 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 13.4029 eV 92.51 nm f=0.0073 =0.000 - 1A -> 2A 0.10417 - 1A -> 4A -0.70551 - 1B -> 2B 0.10417 - 1B -> 4B -0.70551 + Excited State 6: 3.000-?Sym 13.6849 eV 90.60 nm f=0.0000 =2.000 + 1A -> 5A 0.44015 + 1A -> 6A -0.55283 + 1B -> 5B 0.55283 + 1B -> 6B -0.44014 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6324 eV 90.95 nm f=0.0000 =2.000 - 1A -> 5A 0.44383 - 1A -> 6A 0.55061 - 1B -> 5B -0.55061 - 1B -> 6B -0.44383 + Excited State 7: 3.000-?Sym 13.6849 eV 90.60 nm f=0.0000 =2.000 + 1A -> 5A 0.55283 + 1A -> 6A 0.44014 + 1B -> 5B -0.44014 + 1B -> 6B -0.55283 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6324 eV 90.95 nm f=0.0000 =2.000 - 1A -> 5A 0.55061 - 1A -> 6A -0.44383 - 1B -> 5B 0.44383 - 1B -> 6B -0.55061 + Excited State 8: 1.000-?Sym 13.8664 eV 89.41 nm f=0.0646 =0.000 + 1A -> 2A 0.17278 + 1A -> 4A -0.68554 + 1B -> 2B 0.17278 + 1B -> 4B -0.68554 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 15.1125 eV 82.04 nm f=0.0000 =2.000 - 1A -> 7A 0.70545 - 1B -> 7B -0.70545 + Excited State 9: 3.000-?Sym 15.1813 eV 81.67 nm f=0.0000 =2.000 + 1A -> 7A 0.70486 + 1B -> 7B -0.70486 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.8782 eV 78.08 nm f=0.7620 =0.000 - 1A -> 5A -0.38920 - 1A -> 6A -0.59095 - 1B -> 5B -0.59095 - 1B -> 6B -0.38920 + Excited State 10: 1.000-?Sym 15.9249 eV 77.86 nm f=0.8225 =0.000 + 1A -> 5A -0.23349 + 1A -> 6A 0.66744 + 1B -> 5B 0.66744 + 1B -> 6B -0.23349 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 6.8 + Leave Link 914 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 5.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 29 3.684966 - Leave Link 108 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -17789,7 +17766,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 263.7502171 263.7502171 - Leave Link 202 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -17803,7 +17780,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -17814,14 +17791,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:41:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -17838,7 +17815,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00944073484865 - Leave Link 401 at Mon Jan 11 09:41:37 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:15 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -17927,7 +17904,7 @@ KE= 7.284482353956D-01 PE=-2.356573255383D+00 EE= 3.734522604104D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:41:38 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:16 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -17939,10 +17916,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12495053D+02 - Leave Link 801 at Mon Jan 11 09:41:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:16 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -17954,73 +17931,95 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.277447387472195 - Root 2 : 5.785720814866788 - Root 3 : 10.818216431501730 - Root 4 : 11.749499446204490 - Root 5 : 12.491378690154860 - Root 6 : 13.276093838417300 - Root 7 : 13.630608497833370 - Root 8 : 13.630608565602130 - Root 9 : 14.809163180765550 - Root 10 : 15.839036951978940 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -0.302379755488489 + Root 2 : 7.371552154930927 + Root 3 : 10.856447787588030 + Root 4 : 11.856459013937760 + Root 5 : 12.546259815424420 + Root 6 : 13.681853364353880 + Root 7 : 13.681853492814730 + Root 8 : 13.743474298879470 + Root 9 : 14.879612449187310 + Root 10 : 15.883833238774130 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001603468455067 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.003059920126489 + Root 5 not converged, maximum delta is 0.002928940250108 + Root 6 not converged, maximum delta is 0.065887233678920 + Root 7 not converged, maximum delta is 0.065887385115726 + Root 8 not converged, maximum delta is 0.002470458468258 + Root 9 not converged, maximum delta is 0.001784942636893 + Root 10 not converged, maximum delta is 0.001544926427571 + Excitation Energies [eV] at current iteration: + Root 1 : -0.302661680932003 Change is -0.000281925443514 + Root 2 : 7.371221131425233 Change is -0.000331023505694 + Root 3 : 10.856269942679480 Change is -0.000177844908552 + Root 4 : 11.855757043265130 Change is -0.000701970672637 + Root 5 : 12.545678949582520 Change is -0.000580865841896 + Root 6 : 13.681462682274110 Change is -0.000390682079770 + Root 7 : 13.681462682945720 Change is -0.000390809869009 + Root 8 : 13.742882326903460 Change is -0.000591971976013 + Root 9 : 14.878409755344690 Change is -0.001202693842620 + Root 10 : 15.883534861182700 Change is -0.000298377591430 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.002126643165411 - Root 5 not converged, maximum delta is 0.002620882442993 - Root 6 not converged, maximum delta is 0.001739551244281 - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.178515468399956 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.178515481512707 - Root 9 not converged, maximum delta is 0.001169595630608 - Root 10 not converged, maximum delta is 0.001141025672781 + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001088105901622 + New state 6 was old state 7 + Root 6 not converged, maximum delta is 0.290646277909318 + New state 7 was old state 6 + Root 7 not converged, maximum delta is 0.290647636435829 + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001165663772919 + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.277526489383638 Change is -0.000079101911444 - Root 2 : 5.785675731791147 Change is -0.000045083075641 - Root 3 : 10.818075150874990 Change is -0.000141280626736 - Root 4 : 11.749036829412060 Change is -0.000462616792426 - Root 5 : 12.490913378297590 Change is -0.000465311857273 - Root 6 : 13.275624321205260 Change is -0.000469517212041 - Root 7 : 13.630331044941120 Change is -0.000277520661002 - Root 8 : 13.630331047119380 Change is -0.000277450713991 - Root 9 : 14.808436265491040 Change is -0.000726915274515 - Root 10 : 15.838763208982290 Change is -0.000273742996655 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -0.302661857230384 Change is -0.000000176298381 + Root 2 : 7.371220162089649 Change is -0.000000969335584 + Root 3 : 10.856269740550130 Change is -0.000000202129349 + Root 4 : 11.855752029019800 Change is -0.000005014245327 + Root 5 : 12.545664180783940 Change is -0.000014768798584 + Root 6 : 13.681461468218670 Change is -0.000001214727055 + Root 7 : 13.681461468230830 Change is -0.000001214043284 + Root 8 : 13.742877793132540 Change is -0.000004533770917 + Root 9 : 14.878251001465720 Change is -0.000158753878968 + Root 10 : 15.883534437218750 Change is -0.000000423963951 + Iteration 4 Dimension 30 NMult 28 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.465158194186796 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.465158827738707 - Root 9 has converged. + Root 7 has converged. + Root 8 has converged. + Root 9 not converged, maximum delta is 0.001820044146066 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.277519153736566 Change is 0.000007335647073 - Root 2 : 5.785675725693115 Change is -0.000000006098033 - Root 3 : 10.818074882903450 Change is -0.000000267971543 - Root 4 : 11.749036583370860 Change is -0.000000246041204 - Root 5 : 12.490889358187400 Change is -0.000024020110183 - Root 6 : 13.275623729866560 Change is -0.000000591338700 - Root 7 : 13.630330535804790 Change is -0.000000511314591 - Root 8 : 13.630330536860850 Change is -0.000000508080278 - Root 9 : 14.808435451439890 Change is -0.000000814051153 - Root 10 : 15.838762787484360 Change is -0.000000421497927 - Iteration 4 Dimension 55 NMult 54 NNew 1 + Root 1 : -0.302661857230354 Change is 0.000000000000030 + Root 2 : 7.371220162089680 Change is 0.000000000000030 + Root 3 : 10.856269612929220 Change is -0.000000127620911 + Root 4 : 11.855752029019760 Change is -0.000000000000036 + Root 5 : 12.545663959545160 Change is -0.000000221238780 + Root 6 : 13.681461468218680 Change is 0.000000000000012 + Root 7 : 13.681461468230820 Change is -0.000000000000012 + Root 8 : 13.742877793132490 Change is -0.000000000000048 + Root 9 : 14.878083799327410 Change is -0.000167202138312 + Root 10 : 15.883534437218660 Change is -0.000000000000097 + Iteration 5 Dimension 31 NMult 30 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. @@ -18029,74 +18028,72 @@ Root 4 has converged. Root 5 has converged. Root 6 has converged. - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.048595615653924 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.048594653173609 + Root 7 has converged. + Root 8 has converged. Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.277519153736465 Change is 0.000000000000100 - Root 2 : 5.785675725693129 Change is 0.000000000000014 - Root 3 : 10.818074882903480 Change is 0.000000000000023 - Root 4 : 11.749036583370850 Change is -0.000000000000008 - Root 5 : 12.490889358187450 Change is 0.000000000000045 - Root 6 : 13.275623729866610 Change is 0.000000000000050 - Root 7 : 13.630330535726920 Change is -0.000000001133929 - Root 8 : 13.630330535802910 Change is -0.000000000001876 - Root 9 : 14.808435451439900 Change is 0.000000000000018 - Root 10 : 15.838762781666410 Change is -0.000000005817953 + Root 1 : -0.302661857230375 Change is -0.000000000000021 + Root 2 : 7.371220162089643 Change is -0.000000000000036 + Root 3 : 10.856269496920300 Change is -0.000000116008926 + Root 4 : 11.855752029019800 Change is 0.000000000000042 + Root 5 : 12.545663959545250 Change is 0.000000000000091 + Root 6 : 13.681461468218700 Change is 0.000000000000018 + Root 7 : 13.681461468230820 Change is 0.000000000000000 + Root 8 : 13.742877793132510 Change is 0.000000000000024 + Root 9 : 14.878083418817520 Change is -0.000000380509888 + Root 10 : 15.883534437218690 Change is 0.000000000000030 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.012 Y2= 0.012 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.134 Y2= 0.134 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9597 3.8402 0.5443 + 2 0.0000 0.0000 2.7029 7.3057 1.3193 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1786 0.0319 0.0104 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.4303 0.1852 0.0624 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3048 -0.5176 0.0000 1.9704 0.7646 + 10 1.2472 -0.7499 0.0000 2.1179 0.8242 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4098 0.1679 0.5266 + 2 0.0000 0.0000 -0.3148 0.0991 0.2439 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.0649 0.0042 0.0057 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0567 0.0032 0.0042 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.6054 0.2401 0.0000 0.4241 0.4857 + 10 -0.5366 0.3226 0.0000 0.3920 0.4477 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -18108,19 +18105,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4424 1.1153 0.0000 + 10 -0.5944 -0.9886 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5101 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1600 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9227 -0.9227 -0.7800 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.2390 0.0000 0.0000 0.0000 + 5 -0.8841 -0.8841 -0.7115 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.2090 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.1153 0.4424 + 10 0.0000 0.0000 0.0000 0.0000 -0.9886 0.5944 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -18146,95 +18143,93 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -408.2167 408.2168 0.0000 0.0001 + 10 524.2381 -524.2382 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8031 0.8031 0.5354 + 2 0.0000 0.0000 -0.8509 0.8509 0.5673 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0116 0.0116 0.0077 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 - 8 0.0000 0.0000 0.0000 0.0000 0.0000 + 8 0.0000 0.0000 0.0244 -0.0244 -0.0163 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7899 -0.1243 0.0000 0.9142 0.6094 + 10 -0.6692 -0.2419 0.0000 0.9111 0.6074 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2775 eV -378.29 nm f=-0.0000 =2.000 - 1A -> 2A -0.69949 - 1A -> 4A 0.12429 - 1B -> 2B 0.69949 - 1B -> 4B -0.12429 + Excited State 1: 3.000-?Sym -0.3027 eV -4096.46 nm f=-0.0000 =2.000 + 1A -> 2A -0.69810 + 1A -> 4A 0.10849 + 1B -> 2B 0.69810 + 1B -> 4B -0.10849 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.10374644997 + Total Energy, E(CIS) = -0.994422451171 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 5.7857 eV 214.30 nm f=0.5443 =0.000 - 1A -> 2A 0.74905 - 1B -> 2B 0.74905 - 1A <- 2A -0.25306 - 1B <- 2B -0.25306 + Excited State 2: 1.000-?Sym 7.3712 eV 168.20 nm f=1.3193 =0.000 + 1A -> 2A 0.68467 + 1A -> 4A 0.17460 + 1B -> 2B 0.68467 + 1B -> 4B 0.17460 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.8181 eV 114.61 nm f=0.0000 =2.000 - 1A -> 3A -0.70597 - 1B -> 3B 0.70597 + Excited State 3: 3.000-?Sym 10.8563 eV 114.21 nm f=0.0000 =2.000 + 1A -> 3A -0.70559 + 1B -> 3B 0.70559 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.7490 eV 105.53 nm f=0.0000 =2.000 - 1A -> 2A -0.12878 - 1A -> 4A -0.69564 - 1B -> 2B 0.12878 - 1B -> 4B 0.69564 + Excited State 4: 3.000-?Sym 11.8558 eV 104.58 nm f=0.0000 =2.000 + 1A -> 2A -0.11045 + 1A -> 4A -0.69629 + 1B -> 2B 0.11045 + 1B -> 4B 0.69629 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.4909 eV 99.26 nm f=0.0000 =0.000 - 1A -> 3A 0.70706 - 1B -> 3B 0.70706 + Excited State 5: 1.000-?Sym 12.5457 eV 98.83 nm f=0.0000 =0.000 + 1A -> 3A 0.70623 + 1B -> 3B 0.70623 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 13.2756 eV 93.39 nm f=0.0104 =0.000 - 1A -> 2A 0.10362 - 1A -> 4A -0.70567 - 1B -> 2B 0.10362 - 1B -> 4B -0.70567 + Excited State 6: 3.000-?Sym 13.6815 eV 90.62 nm f=0.0000 =2.000 + 1A -> 5A 0.50015 + 1A -> 6A 0.49923 + 1B -> 5B -0.49923 + 1B -> 6B -0.50015 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6303 eV 90.96 nm f=0.0000 =2.000 - 1A -> 5A 0.37876 - 1A -> 6A 0.59725 - 1B -> 5B -0.59725 - 1B -> 6B -0.37876 + Excited State 7: 3.000-?Sym 13.6815 eV 90.62 nm f=0.0000 =2.000 + 1A -> 5A 0.49923 + 1A -> 6A -0.50015 + 1B -> 5B 0.50015 + 1B -> 6B -0.49923 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6303 eV 90.96 nm f=0.0000 =2.000 - 1A -> 5A 0.59725 - 1A -> 6A -0.37877 - 1B -> 5B 0.37876 - 1B -> 6B -0.59725 + Excited State 8: 1.000-?Sym 13.7429 eV 90.22 nm f=0.0624 =0.000 + 1A -> 2A 0.17424 + 1A -> 4A -0.68517 + 1B -> 2B 0.17424 + 1B -> 4B -0.68517 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.8084 eV 83.73 nm f=0.0000 =2.000 - 1A -> 7A 0.70566 - 1B -> 7B -0.70566 + Excited State 9: 3.000-?Sym 14.8781 eV 83.33 nm f=0.0000 =2.000 + 1A -> 7A 0.70504 + 1B -> 7B -0.70504 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.8388 eV 78.28 nm f=0.7646 =0.000 - 1A -> 5A -0.56523 - 1A -> 6A -0.42566 - 1B -> 5B -0.42566 - 1B -> 6B -0.56522 + Excited State 10: 1.000-?Sym 15.8835 eV 78.06 nm f=0.8242 =0.000 + 1A -> 6A 0.70709 + 1B -> 5B 0.70709 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 6.7 + Leave Link 914 at Wed Jan 20 17:02:21 2021, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 30 3.779452 - Leave Link 108 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -18257,7 +18252,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 250.7275501 250.7275501 - Leave Link 202 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -18271,7 +18266,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -18282,14 +18277,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:41:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:41:46 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -18306,7 +18301,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00469231952751 - Leave Link 401 at Mon Jan 11 09:41:46 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:23 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -18395,7 +18390,7 @@ KE= 7.268567131371D-01 PE=-2.336638358141D+00 EE= 3.678314736620D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:41:47 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:24 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -18407,10 +18402,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12489214D+02 - Leave Link 801 at Mon Jan 11 09:41:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -18422,119 +18417,122 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 6 was old state 8 + New state 7 was old state 6 + New state 8 was old state 7 Excitation Energies [eV] at current iteration: - Root 1 : -3.267165141124391 - Root 2 : 5.606369926642099 - Root 3 : 10.787115309329070 - Root 4 : 11.655005356989800 - Root 5 : 12.449047488539280 - Root 6 : 13.158269592360200 - Root 7 : 13.634288952925770 - Root 8 : 13.634288966529400 - Root 9 : 14.523773067150450 - Root 10 : 15.806127025491410 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -0.499498007534995 + Root 2 : 7.282957389357558 + Root 3 : 10.825458094571880 + Root 4 : 11.762201278598730 + Root 5 : 12.502588759346660 + Root 6 : 13.629506369998920 + Root 7 : 13.684325952311820 + Root 8 : 13.684325952357430 + Root 9 : 14.594987109354400 + Root 10 : 15.849050858579370 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.002208655542098 - Root 5 not converged, maximum delta is 0.002130893276483 - Root 6 not converged, maximum delta is 0.001769489899009 - Root 7 not converged, maximum delta is 0.424339914457469 - Root 8 not converged, maximum delta is 0.424340066764096 - Root 9 not converged, maximum delta is 0.001197309033892 - Root 10 not converged, maximum delta is 0.001137890625111 + Root 2 not converged, maximum delta is 0.001508819449485 + Root 3 not converged, maximum delta is 0.001257042464126 + Root 4 not converged, maximum delta is 0.003039169825882 + Root 5 not converged, maximum delta is 0.002641450773473 + Root 6 not converged, maximum delta is 0.002463395420343 + Root 7 not converged, maximum delta is 0.289910228467300 + Root 8 not converged, maximum delta is 0.289909508596346 + Root 9 not converged, maximum delta is 0.003208558456306 + Root 10 not converged, maximum delta is 0.001354411645940 Excitation Energies [eV] at current iteration: - Root 1 : -3.267220309472789 Change is -0.000055168348398 - Root 2 : 5.606327331687469 Change is -0.000042594954630 - Root 3 : 10.786916628573280 Change is -0.000198680755792 - Root 4 : 11.654503965682180 Change is -0.000501391307621 - Root 5 : 12.448504112273290 Change is -0.000543376265986 - Root 6 : 13.157804993526420 Change is -0.000464598833771 - Root 7 : 13.634100691728530 Change is -0.000188261197237 - Root 8 : 13.634100691861680 Change is -0.000188274667716 - Root 9 : 14.523015543457620 Change is -0.000757523692828 - Root 10 : 15.805833248402790 Change is -0.000293777088621 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -0.499709751103190 Change is -0.000211743568195 + Root 2 : 7.282722331967068 Change is -0.000235057390491 + Root 3 : 10.825225299128100 Change is -0.000232795443773 + Root 4 : 11.761456543064670 Change is -0.000744735534056 + Root 5 : 12.501958388955470 Change is -0.000630370391192 + Root 6 : 13.628920561764790 Change is -0.000585808234131 + Root 7 : 13.683942787968860 Change is -0.000383164342964 + Root 8 : 13.683942787979390 Change is -0.000383164378038 + Root 9 : 14.593429288287700 Change is -0.001557821066697 + Root 10 : 15.848719200954500 Change is -0.000331657624867 + Iteration 3 Dimension 29 NMult 20 NNew 9 + CISAX will form 9 AO SS matrices at one time. + NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. - Root 7 not converged, maximum delta is 0.159971249644117 - Root 8 not converged, maximum delta is 0.159971228368982 + Root 7 not converged, maximum delta is 0.038837284114367 + Root 8 not converged, maximum delta is 0.038837249960342 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.267213154279574 Change is 0.000007155193215 - Root 2 : 5.606327324157109 Change is -0.000000007530360 - Root 3 : 10.786916083901740 Change is -0.000000544671540 - Root 4 : 11.654503281242530 Change is -0.000000684439655 - Root 5 : 12.448475228683590 Change is -0.000028883589693 - Root 6 : 13.157804505751330 Change is -0.000000487775096 - Root 7 : 13.634100266070850 Change is -0.000000425657678 - Root 8 : 13.634100266074760 Change is -0.000000425786920 - Root 9 : 14.523013910749930 Change is -0.000001632707683 - Root 10 : 15.805832321123650 Change is -0.000000927279141 + Root 1 : -0.499710166377981 Change is -0.000000415274791 + Root 2 : 7.282721739808207 Change is -0.000000592158860 + Root 3 : 10.825224259157040 Change is -0.000001039971058 + Root 4 : 11.761450269118190 Change is -0.000006273946485 + Root 5 : 12.501949317816920 Change is -0.000009071138546 + Root 6 : 13.628915893500090 Change is -0.000004668264698 + Root 7 : 13.683941709735230 Change is -0.000001078233628 + Root 8 : 13.683941709746100 Change is -0.000001078233290 + Root 9 : 14.593413277677770 Change is -0.000016010609929 + Root 10 : 15.848718775414100 Change is -0.000000425540400 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.147 Y2= 0.147 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9724 3.8903 0.5343 + 2 0.0000 0.0000 2.7631 7.6346 1.3622 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.2066 0.0427 0.0138 + 6 0.0000 0.0000 0.4260 0.1815 0.0606 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3084 -0.5187 0.0000 1.9811 0.7672 + 10 1.2498 -0.7514 0.0000 2.1265 0.8257 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3994 0.1595 0.5162 + 2 0.0000 0.0000 -0.3051 0.0931 0.2319 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.0765 0.0059 0.0081 + 6 0.0000 0.0000 0.0673 0.0045 0.0060 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.6028 0.2391 0.0000 0.4205 0.4826 + 10 -0.5347 0.3215 0.0000 0.3892 0.4455 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -18546,19 +18544,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4518 1.1391 0.0000 + 10 -0.6075 -1.0104 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5095 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1531 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9241 -0.9241 -0.7731 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.2893 0.0000 0.0000 0.0000 + 5 -0.8858 -0.8858 -0.7058 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.2545 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.1391 0.4518 + 10 0.0000 0.0000 0.0000 0.0000 -1.0104 0.6075 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -18584,93 +18582,95 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -418.0196 417.8288 0.0000 -0.0636 + 10 536.8792 -536.8792 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7878 0.7878 0.5252 + 2 0.0000 0.0000 -0.8430 0.8430 0.5620 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0158 0.0158 0.0105 + 6 0.0000 0.0000 0.0287 -0.0287 -0.0191 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7887 -0.1240 0.0000 0.9127 0.6085 + 10 -0.6682 -0.2415 0.0000 0.9098 0.6065 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2672 eV -379.48 nm f=-0.0000 =2.000 - 1A -> 2A -0.70203 - 1A -> 4A 0.12012 - 1B -> 2B 0.70203 - 1B -> 4B -0.12012 + Excited State 1: 3.000-?Sym -0.4997 eV -2481.12 nm f=-0.0000 =2.000 + 1A -> 2A -0.69856 + 1A -> 4A 0.10565 + 1B -> 2B 0.69856 + 1B -> 4B -0.10565 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.09742944640 + Total Energy, E(CIS) = -0.995725578556 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 5.6063 eV 221.15 nm f=0.5343 =0.000 - 1A -> 2A 0.75341 - 1B -> 2B 0.75341 - 1A <- 2A -0.26520 - 1B <- 2B -0.26520 + Excited State 2: 1.000-?Sym 7.2827 eV 170.24 nm f=1.3622 =0.000 + 1A -> 2A 0.68430 + 1A -> 4A 0.17602 + 1B -> 2B 0.68430 + 1B -> 4B 0.17602 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.7869 eV 114.94 nm f=0.0000 =2.000 - 1A -> 3A -0.70609 - 1B -> 3B 0.70609 + Excited State 3: 3.000-?Sym 10.8252 eV 114.53 nm f=0.0000 =2.000 + 1A -> 3A -0.70569 + 1B -> 3B 0.70569 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.6545 eV 106.38 nm f=0.0000 =2.000 - 1A -> 2A -0.12604 - 1A -> 4A -0.69625 - 1B -> 2B 0.12604 - 1B -> 4B 0.69625 + Excited State 4: 3.000-?Sym 11.7615 eV 105.42 nm f=0.0000 =2.000 + 1A -> 2A -0.10754 + 1A -> 4A -0.69678 + 1B -> 2B 0.10754 + 1B -> 4B 0.69678 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.4485 eV 99.60 nm f=0.0000 =0.000 - 1A -> 3A 0.70701 - 1B -> 3B 0.70701 + Excited State 5: 1.000-?Sym 12.5019 eV 99.17 nm f=0.0000 =0.000 + 1A -> 3A 0.70619 + 1B -> 3B 0.70619 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 13.1578 eV 94.23 nm f=0.0138 =0.000 - 1A -> 2A 0.10307 - 1A -> 4A -0.70583 - 1B -> 2B 0.10307 - 1B -> 4B -0.70583 + Excited State 6: 1.000-?Sym 13.6289 eV 90.97 nm f=0.0606 =0.000 + 1A -> 2A 0.17564 + 1A -> 4A -0.68480 + 1B -> 2B 0.17564 + 1B -> 4B -0.68480 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6341 eV 90.94 nm f=0.0000 =2.000 - 1A -> 5A -0.44835 - 1A -> 6A 0.54696 - 1B -> 5B -0.54696 - 1B -> 6B 0.44835 + Excited State 7: 3.000-?Sym 13.6839 eV 90.61 nm f=0.0000 =2.000 + 1A -> 5A -0.19363 + 1A -> 6A 0.67964 + 1B -> 5B -0.67964 + 1B -> 6B 0.19363 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6341 eV 90.94 nm f=0.0000 =2.000 - 1A -> 5A 0.54696 - 1A -> 6A 0.44835 - 1B -> 5B -0.44835 - 1B -> 6B -0.54696 + Excited State 8: 3.000-?Sym 13.6839 eV 90.61 nm f=0.0000 =2.000 + 1A -> 5A 0.67964 + 1A -> 6A 0.19363 + 1B -> 5B -0.19363 + 1B -> 6B -0.67964 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.5230 eV 85.37 nm f=0.0000 =2.000 - 1A -> 7A 0.70589 - 1B -> 7B -0.70589 + Excited State 9: 3.000-?Sym 14.5934 eV 84.96 nm f=0.0000 =2.000 + 1A -> 7A 0.70523 + 1B -> 7B -0.70523 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.8058 eV 78.44 nm f=0.7672 =0.000 - 1A -> 6A -0.70247 - 1B -> 5B -0.70247 + Excited State 10: 1.000-?Sym 15.8487 eV 78.23 nm f=0.8257 =0.000 + 1A -> 5A -0.50665 + 1A -> 6A 0.49325 + 1B -> 5B 0.49325 + 1B -> 6B -0.50665 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 6.4 + Leave Link 914 at Wed Jan 20 17:02:29 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 31 3.873939 - Leave Link 108 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -18693,7 +18693,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917 - Leave Link 202 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -18707,7 +18707,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -18718,14 +18718,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -18742,7 +18742,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -1.00018743980747 - Leave Link 401 at Mon Jan 11 09:41:54 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:31 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -18831,7 +18831,7 @@ KE= 7.257169249321D-01 PE=-2.317955237394D+00 EE= 3.624301310127D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:41:55 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:32 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -18843,10 +18843,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12480442D+02 - Leave Link 801 at Mon Jan 11 09:41:55 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -18858,119 +18858,119 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.247205980716994 - Root 2 : 5.433569387279741 - Root 3 : 10.756787144928970 - Root 4 : 11.566517800580000 - Root 5 : 12.409116368980790 - Root 6 : 13.049192741187260 - Root 7 : 13.643539915473160 - Root 8 : 13.643539924790920 - Root 9 : 14.257746522159340 - Root 10 : 15.779338588753120 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -0.685070101847722 + Root 2 : 7.201956169804591 + Root 3 : 10.795509294613600 + Root 4 : 11.674148039912390 + Root 5 : 12.461404514263880 + Root 6 : 13.524486335437230 + Root 7 : 13.692235831248450 + Root 8 : 13.692235831261700 + Root 9 : 14.329430578454130 + Root 10 : 15.820558365990330 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001176800062583 - Root 4 not converged, maximum delta is 0.002304988992522 - Root 5 not converged, maximum delta is 0.002504098163311 - Root 6 not converged, maximum delta is 0.001758789371008 - Root 7 not converged, maximum delta is 0.268871507826669 - Root 8 not converged, maximum delta is 0.268866420608616 - Root 9 not converged, maximum delta is 0.001550655852309 - Root 10 not converged, maximum delta is 0.001019107977167 + Root 2 not converged, maximum delta is 0.001399780717540 + Root 3 not converged, maximum delta is 0.001671409081094 + Root 4 not converged, maximum delta is 0.002999076411147 + Root 5 not converged, maximum delta is 0.002988943465280 + Root 6 not converged, maximum delta is 0.003267818422654 + Root 7 not converged, maximum delta is 0.158866894939545 + Root 8 not converged, maximum delta is 0.158869728227861 + Root 9 not converged, maximum delta is 0.002973143942888 + Root 10 not converged, maximum delta is 0.001483952129597 Excitation Energies [eV] at current iteration: - Root 1 : -3.247316404763746 Change is -0.000110424046752 - Root 2 : 5.433530988161368 Change is -0.000038399118374 - Root 3 : 10.756485615375020 Change is -0.000301529553946 - Root 4 : 11.566088667016770 Change is -0.000429133563224 - Root 5 : 12.408436505914850 Change is -0.000679863065941 - Root 6 : 13.048737971106490 Change is -0.000454770080767 - Root 7 : 13.643289544372980 Change is -0.000250371100176 - Root 8 : 13.643289548455460 Change is -0.000250376335459 - Root 9 : 14.257048058674000 Change is -0.000698463485333 - Root 10 : 15.779115339325410 Change is -0.000223249427713 - Iteration 3 Dimension 56 NMult 40 NNew 16 - CISAX will form 16 AO SS matrices at one time. - NMat= 16 NSing= 16 JSym2X= 0. + Root 1 : -0.685222344295447 Change is -0.000152242447724 + Root 2 : 7.201755505604752 Change is -0.000200664199839 + Root 3 : 10.795083281205680 Change is -0.000426013407919 + Root 4 : 11.673352503120520 Change is -0.000795536791874 + Root 5 : 12.460703417921170 Change is -0.000701096342705 + Root 6 : 13.523800527027560 Change is -0.000685808409676 + Root 7 : 13.691907353413500 Change is -0.000328477834948 + Root 8 : 13.691907353423710 Change is -0.000328477837987 + Root 9 : 14.327897025023380 Change is -0.001533553430751 + Root 10 : 15.820186709704860 Change is -0.000371656285472 + Iteration 3 Dimension 29 NMult 20 NNew 9 + CISAX will form 9 AO SS matrices at one time. + NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. - Root 7 not converged, maximum delta is 0.187573669865066 - Root 8 not converged, maximum delta is 0.187569718256947 + Root 7 not converged, maximum delta is 0.139492860577704 + Root 8 not converged, maximum delta is 0.139492881272040 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.247314750669810 Change is 0.000001654093936 - Root 2 : 5.433530981615851 Change is -0.000000006545517 - Root 3 : 10.756485041682470 Change is -0.000000573692552 - Root 4 : 11.566087595800260 Change is -0.000001071216511 - Root 5 : 12.408405829767880 Change is -0.000030676146965 - Root 6 : 13.048737546290200 Change is -0.000000424816289 - Root 7 : 13.643289297426350 Change is -0.000000246946634 - Root 8 : 13.643289297457120 Change is -0.000000250998343 - Root 9 : 14.257047337785310 Change is -0.000000720888698 - Root 10 : 15.779110061035260 Change is -0.000005278290142 + Root 1 : -0.685222600680736 Change is -0.000000256385289 + Root 2 : 7.201755038468761 Change is -0.000000467135991 + Root 3 : 10.795082305032410 Change is -0.000000976173275 + Root 4 : 11.673345467386840 Change is -0.000007035733674 + Root 5 : 12.460698563574100 Change is -0.000004854347075 + Root 6 : 13.523795080052810 Change is -0.000005446974751 + Root 7 : 13.691906505541170 Change is -0.000000847872333 + Root 8 : 13.691906505552660 Change is -0.000000847871052 + Root 9 : 14.327891542909610 Change is -0.000005482113771 + Root 10 : 15.820186178497850 Change is -0.000000531207011 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.023 Y2= 0.023 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.160 Y2= 0.160 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9840 3.9363 0.5240 + 2 0.0000 0.0000 2.8233 7.9709 1.4064 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.2333 0.0544 0.0174 + 6 0.0000 0.0000 0.4232 0.1791 0.0593 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3113 -0.5210 0.0000 1.9909 0.7696 + 10 1.2520 -0.7528 0.0000 2.1340 0.8271 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3891 0.1514 0.5054 + 2 0.0000 0.0000 -0.2956 0.0874 0.2201 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.0874 0.0076 0.0106 + 6 0.0000 0.0000 0.0773 0.0060 0.0080 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.6002 0.2385 0.0000 0.4171 0.4795 + 10 -0.5329 0.3204 0.0000 0.3867 0.4434 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -18982,19 +18982,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4619 1.1626 0.0000 + 10 -0.6207 -1.0323 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5072 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1451 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9250 -0.9250 -0.7627 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.3387 0.0000 0.0000 0.0000 + 5 -0.8869 -0.8869 -0.6972 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.2993 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.1626 0.4619 + 10 0.0000 0.0000 0.0000 0.0000 -1.0323 0.6207 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -19020,95 +19020,95 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -428.3257 428.3245 0.0000 -0.0004 + 10 549.5043 -549.5044 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7719 0.7719 0.5146 + 2 0.0000 0.0000 -0.8345 0.8345 0.5563 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0204 0.0204 0.0136 + 6 0.0000 0.0000 0.0327 -0.0327 -0.0218 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7870 -0.1242 0.0000 0.9113 0.6075 + 10 -0.6672 -0.2412 0.0000 0.9084 0.6056 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2473 eV -381.81 nm f=-0.0000 =2.000 - 1A -> 2A -0.70499 - 1A -> 4A 0.11627 - 1B -> 2B 0.70499 - 1B -> 4B -0.11627 + Excited State 1: 3.000-?Sym -0.6852 eV -1809.40 nm f=-0.0000 =2.000 + 1A -> 2A -0.69898 + 1A -> 4A 0.10302 + 1B -> 2B 0.69898 + 1B -> 4B -0.10302 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.09100958419 + Total Energy, E(CIS) = -0.996854426068 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 5.4335 eV 228.18 nm f=0.5240 =0.000 - 1A -> 2A 0.75797 - 1B -> 2B 0.75797 - 1A <- 2A -0.27748 - 1B <- 2B -0.27748 + Excited State 2: 1.000-?Sym 7.2018 eV 172.16 nm f=1.4064 =0.000 + 1A -> 2A 0.68394 + 1A -> 4A 0.17740 + 1B -> 2B 0.68394 + 1B -> 4B 0.17740 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.7565 eV 115.26 nm f=0.0000 =2.000 - 1A -> 3A -0.70618 - 1B -> 3B 0.70618 + Excited State 3: 3.000-?Sym 10.7951 eV 114.85 nm f=0.0000 =2.000 + 1A -> 3A -0.70578 + 1B -> 3B 0.70578 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.5661 eV 107.20 nm f=0.0000 =2.000 - 1A -> 2A -0.12352 - 1A -> 4A -0.69681 - 1B -> 2B 0.12352 - 1B -> 4B 0.69681 + Excited State 4: 3.000-?Sym 11.6733 eV 106.21 nm f=0.0000 =2.000 + 1A -> 2A -0.10485 + 1A -> 4A -0.69722 + 1B -> 2B 0.10485 + 1B -> 4B 0.69722 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.4084 eV 99.92 nm f=0.0000 =0.000 - 1A -> 3A 0.70697 - 1B -> 3B 0.70697 + Excited State 5: 1.000-?Sym 12.4607 eV 99.50 nm f=0.0000 =0.000 + 1A -> 3A 0.70617 + 1B -> 3B 0.70617 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 13.0487 eV 95.02 nm f=0.0174 =0.000 - 1A -> 2A 0.10253 - 1A -> 4A -0.70598 - 1B -> 2B 0.10253 - 1B -> 4B -0.70598 + Excited State 6: 1.000-?Sym 13.5238 eV 91.68 nm f=0.0593 =0.000 + 1A -> 2A 0.17701 + 1A -> 4A -0.68444 + 1B -> 2B 0.17701 + 1B -> 4B -0.68444 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 =2.000 - 1A -> 5A 0.68507 - 1A -> 6A -0.17570 - 1B -> 5B 0.17570 - 1B -> 6B -0.68507 + Excited State 7: 3.000-?Sym 13.6919 eV 90.55 nm f=0.0000 =2.000 + 1A -> 5A 0.40615 + 1A -> 6A 0.57833 + 1B -> 5B -0.57833 + 1B -> 6B -0.40616 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 =2.000 - 1A -> 5A 0.17570 - 1A -> 6A 0.68507 - 1B -> 5B -0.68507 - 1B -> 6B -0.17570 + Excited State 8: 3.000-?Sym 13.6919 eV 90.55 nm f=0.0000 =2.000 + 1A -> 5A -0.57833 + 1A -> 6A 0.40615 + 1B -> 5B -0.40616 + 1B -> 6B 0.57833 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.2570 eV 86.96 nm f=0.0000 =2.000 - 1A -> 7A 0.70610 - 1B -> 7B -0.70610 + Excited State 9: 3.000-?Sym 14.3279 eV 86.53 nm f=0.0000 =2.000 + 1A -> 7A 0.70540 + 1B -> 7B -0.70540 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7791 eV 78.57 nm f=0.7696 =0.000 - 1A -> 5A -0.31518 - 1A -> 6A -0.63346 - 1B -> 5B -0.63346 - 1B -> 6B -0.31519 + Excited State 10: 1.000-?Sym 15.8202 eV 78.37 nm f=0.8271 =0.000 + 1A -> 5A 0.69444 + 1A -> 6A 0.13323 + 1B -> 5B 0.13323 + 1B -> 6B 0.69444 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 6.5 + Leave Link 914 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 32 3.968425 - Leave Link 108 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -19131,7 +19131,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 227.4172790 227.4172790 - Leave Link 202 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -19145,7 +19145,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:02 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:02:37 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -19156,14 +19156,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -19180,7 +19180,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.995916618895788 - Leave Link 401 at Mon Jan 11 09:42:03 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -19269,7 +19269,7 @@ KE= 7.249859989898D-01 PE=-2.300440202956D+00 EE= 3.572383895713D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:42:04 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:39 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -19281,10 +19281,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12467936D+02 - Leave Link 801 at Mon Jan 11 09:42:04 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -19296,73 +19296,71 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.219396353379413 - Root 2 : 5.267024791898665 - Root 3 : 10.726077523255670 - Root 4 : 11.483788599373690 - Root 5 : 12.370584923596680 - Root 6 : 12.948185681496560 - Root 7 : 13.657637835290200 - Root 8 : 13.657637839316010 - Root 9 : 14.011373395362370 - Root 10 : 15.758502391383940 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -0.859821876012655 + Root 2 : 7.128045529309872 + Root 3 : 10.765243901775450 + Root 4 : 11.591856424559940 + Root 5 : 12.421792359399300 + Root 6 : 13.427515194181560 + Root 7 : 13.705208701905660 + Root 8 : 13.705208706412310 + Root 9 : 14.083234763371910 + Root 10 : 15.797834969085660 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001373979763336 - Root 4 not converged, maximum delta is 0.002309219570158 - Root 5 not converged, maximum delta is 0.002843492170079 - Root 6 not converged, maximum delta is 0.001717216762856 + Root 2 not converged, maximum delta is 0.001297218659863 + Root 3 not converged, maximum delta is 0.001910795510296 + Root 4 not converged, maximum delta is 0.002952590472689 + Root 5 not converged, maximum delta is 0.003166009196054 + Root 6 not converged, maximum delta is 0.003162863712745 New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.381813347131460 + Root 7 not converged, maximum delta is 0.189538964661539 New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.381815008266086 - Root 9 not converged, maximum delta is 0.002099357079965 - Root 10 has converged. + Root 8 not converged, maximum delta is 0.189540861820310 + Root 9 not converged, maximum delta is 0.003333989063755 + Root 10 not converged, maximum delta is 0.001146285694651 Excitation Energies [eV] at current iteration: - Root 1 : -3.219479244882229 Change is -0.000082891502816 - Root 2 : 5.266991093674481 Change is -0.000033698224184 - Root 3 : 10.725607493980950 Change is -0.000470029274718 - Root 4 : 11.483358414665060 Change is -0.000430184708620 - Root 5 : 12.369742954426060 Change is -0.000841969170623 - Root 6 : 12.947745497904050 Change is -0.000440183592517 - Root 7 : 13.657451188534150 Change is -0.000186650781865 - Root 8 : 13.657451192902080 Change is -0.000186642388119 - Root 9 : 14.010488811578770 Change is -0.000884583783600 - Root 10 : 15.758319898335510 Change is -0.000182493048431 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -0.859941289227929 Change is -0.000119413215274 + Root 2 : 7.127873983835670 Change is -0.000171545474202 + Root 3 : 10.764691754582330 Change is -0.000552147193120 + Root 4 : 11.591007445985300 Change is -0.000848978574638 + Root 5 : 12.420957869684150 Change is -0.000834489715146 + Root 6 : 13.426859118709020 Change is -0.000656075472537 + Root 7 : 13.704913868589700 Change is -0.000294837822611 + Root 8 : 13.704913868738780 Change is -0.000294833166882 + Root 9 : 14.081477455968510 Change is -0.001757307403404 + Root 10 : 15.797663984471560 Change is -0.000170984614103 + Iteration 3 Dimension 29 NMult 20 NNew 9 + CISAX will form 9 AO SS matrices at one time. + NMat= 9 NSing= 9 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.240973455282443 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.240974023525317 + Root 7 not converged, maximum delta is 0.059747260205616 + Root 8 not converged, maximum delta is 0.059750058655763 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.219476104821864 Change is 0.000003140060365 - Root 2 : 5.266991088707575 Change is -0.000000004966906 - Root 3 : 10.725606996367870 Change is -0.000000497613083 - Root 4 : 11.483357488382480 Change is -0.000000926282586 - Root 5 : 12.369711353226220 Change is -0.000031601199844 - Root 6 : 12.947745091181530 Change is -0.000000406722515 - Root 7 : 13.657450955306480 Change is -0.000000237595599 - Root 8 : 13.657450955526060 Change is -0.000000233008088 - Root 9 : 14.010487813043610 Change is -0.000000998535163 - Root 10 : 15.758319825283160 Change is -0.000000073052348 - Iteration 4 Dimension 55 NMult 54 NNew 1 + Root 1 : -0.859941432961213 Change is -0.000000143733283 + Root 2 : 7.127873604929076 Change is -0.000000378906594 + Root 3 : 10.764690767438750 Change is -0.000000987143574 + Root 4 : 11.590999286495920 Change is -0.000008159489385 + Root 5 : 12.420955697590600 Change is -0.000002172093550 + Root 6 : 13.426853810147270 Change is -0.000005308561748 + Root 7 : 13.704913225888320 Change is -0.000000642701382 + Root 8 : 13.704913225926020 Change is -0.000000642812757 + Root 9 : 14.081471745619010 Change is -0.000005710349495 + Root 10 : 15.797663691007850 Change is -0.000000293463706 + Iteration 4 Dimension 30 NMult 29 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. @@ -19372,73 +19370,74 @@ Root 5 has converged. Root 6 has converged. New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.153170361894354 + Root 7 not converged, maximum delta is 0.004054208472633 New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.153168447368403 + Root 8 not converged, maximum delta is 0.004053007242698 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.219476104822107 Change is -0.000000000000242 - Root 2 : 5.266991088707465 Change is -0.000000000000110 - Root 3 : 10.725606996368120 Change is 0.000000000000254 - Root 4 : 11.483357488382440 Change is -0.000000000000042 - Root 5 : 12.369711353226200 Change is -0.000000000000020 - Root 6 : 12.947745091181550 Change is 0.000000000000020 - Root 7 : 13.657450955278000 Change is -0.000000000248060 - Root 8 : 13.657450955307500 Change is 0.000000000001021 - Root 9 : 14.010487813043690 Change is 0.000000000000076 - Root 10 : 15.758319808475810 Change is -0.000000016807348 + Root 1 : -0.859941432961192 Change is 0.000000000000021 + Root 2 : 7.127873604929076 Change is 0.000000000000000 + Root 3 : 10.764690767438780 Change is 0.000000000000024 + Root 4 : 11.590999286495920 Change is 0.000000000000006 + Root 5 : 12.420955697590620 Change is 0.000000000000018 + Root 6 : 13.426853810147290 Change is 0.000000000000018 + Root 7 : 13.704913225478380 Change is -0.000000000447638 + Root 8 : 13.704913225888230 Change is -0.000000000000085 + Root 9 : 14.081471745619020 Change is 0.000000000000006 + Root 10 : 15.797663691007880 Change is 0.000000000000030 + Convergence on energies, max DE= 4.48D-10. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.031 Y2= 0.031 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.174 Y2= 0.174 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9946 3.9785 0.5134 + 2 0.0000 0.0000 2.8835 8.3147 1.4520 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.2588 0.0670 0.0213 + 6 0.0000 0.0000 0.4217 0.1778 0.0585 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3142 -0.5222 0.0000 1.9998 0.7720 + 10 1.2539 -0.7539 0.0000 2.1407 0.8285 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3788 0.1435 0.4943 + 2 0.0000 0.0000 -0.2863 0.0819 0.2085 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.0976 0.0095 0.0133 + 6 0.0000 0.0000 0.0866 0.0075 0.0101 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.5979 0.2376 0.0000 0.4140 0.4766 + 10 -0.5313 0.3195 0.0000 0.3844 0.4414 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -19450,19 +19449,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4714 1.1864 0.0000 + 10 -0.6339 -1.0543 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.5033 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1360 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9253 -0.9253 -0.7492 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.3872 0.0000 0.0000 0.0000 + 5 -0.8874 -0.8874 -0.6856 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.3436 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.1864 0.4714 + 10 0.0000 0.0000 0.0000 0.0000 -1.0543 0.6339 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -19488,97 +19487,95 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -438.1034 438.1185 0.0000 0.0050 + 10 562.0870 -562.0870 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7556 0.7556 0.5037 + 2 0.0000 0.0000 -0.8254 0.8254 0.5503 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0253 0.0253 0.0168 + 6 0.0000 0.0000 0.0365 -0.0365 -0.0243 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7858 -0.1241 0.0000 0.9099 0.6066 + 10 -0.6662 -0.2409 0.0000 0.9071 0.6047 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.2195 eV -385.11 nm f=-0.0000 =2.000 - 1A -> 2A -0.70835 - 1A -> 4A -0.11272 - 1B -> 2B 0.70835 - 1B -> 4B 0.11272 - 1A <- 2A 0.11474 - 1B <- 2B -0.11474 + Excited State 1: 3.000-?Sym -0.8599 eV -1441.77 nm f=-0.0000 =2.000 + 1A -> 2A -0.69936 + 1A -> 4A -0.10059 + 1B -> 2B 0.69936 + 1B -> 4B 0.10059 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.08454024243 + Total Energy, E(CIS) = -0.997828934990 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 5.2670 eV 235.40 nm f=0.5134 =0.000 - 1A -> 2A 0.76275 - 1B -> 2B 0.76275 - 1A <- 2A -0.28989 - 1B <- 2B -0.28989 + Excited State 2: 1.000-?Sym 7.1279 eV 173.94 nm f=1.4520 =0.000 + 1A -> 2A 0.68358 + 1A -> 4A -0.17877 + 1B -> 2B 0.68358 + 1B -> 4B -0.17877 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.7256 eV 115.60 nm f=0.0000 =2.000 - 1A -> 3A -0.70622 - 1B -> 3B 0.70622 + Excited State 3: 3.000-?Sym 10.7647 eV 115.18 nm f=0.0000 =2.000 + 1A -> 3A -0.70583 + 1B -> 3B 0.70583 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.4834 eV 107.97 nm f=0.0000 =2.000 - 1A -> 2A -0.12120 - 1A -> 4A 0.69732 - 1B -> 2B 0.12120 - 1B -> 4B -0.69732 + Excited State 4: 3.000-?Sym 11.5910 eV 106.97 nm f=0.0000 =2.000 + 1A -> 2A -0.10235 + 1A -> 4A 0.69762 + 1B -> 2B 0.10235 + 1B -> 4B -0.69762 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.3697 eV 100.23 nm f=0.0000 =0.000 - 1A -> 3A 0.70693 - 1B -> 3B 0.70693 + Excited State 5: 1.000-?Sym 12.4210 eV 99.82 nm f=0.0000 =0.000 + 1A -> 3A 0.70615 + 1B -> 3B 0.70615 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.9477 eV 95.76 nm f=0.0213 =0.000 - 1A -> 2A 0.10200 - 1A -> 4A 0.70612 - 1B -> 2B 0.10200 - 1B -> 4B 0.70612 + Excited State 6: 1.000-?Sym 13.4269 eV 92.34 nm f=0.0585 =0.000 + 1A -> 2A 0.17836 + 1A -> 4A 0.68408 + 1B -> 2B 0.17836 + 1B -> 4B 0.68408 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6575 eV 90.78 nm f=0.0000 =2.000 - 1A -> 5A 0.69453 - 1A -> 6A 0.13347 - 1B -> 5B -0.13345 - 1B -> 6B -0.69453 + Excited State 7: 3.000-?Sym 13.7049 eV 90.47 nm f=0.0000 =2.000 + 1A -> 5A -0.14668 + 1A -> 6A 0.69133 + 1B -> 5B -0.69133 + 1B -> 6B 0.14666 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6575 eV 90.78 nm f=0.0000 =2.000 - 1A -> 5A 0.13347 - 1A -> 6A -0.69453 - 1B -> 5B 0.69453 - 1B -> 6B -0.13345 + Excited State 8: 3.000-?Sym 13.7049 eV 90.47 nm f=0.0000 =2.000 + 1A -> 5A 0.69133 + 1A -> 6A 0.14668 + 1B -> 5B -0.14666 + 1B -> 6B -0.69133 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.0105 eV 88.49 nm f=0.0000 =2.000 - 1A -> 7A 0.70628 - 1B -> 7B -0.70628 + Excited State 9: 3.000-?Sym 14.0815 eV 88.05 nm f=0.0000 =2.000 + 1A -> 7A 0.70556 + 1B -> 7B -0.70556 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7583 eV 78.68 nm f=0.7720 =0.000 - 1A -> 5A -0.69158 - 1A -> 6A 0.14934 - 1B -> 5B 0.14936 - 1B -> 6B -0.69158 + Excited State 10: 1.000-?Sym 15.7977 eV 78.48 nm f=0.8285 =0.000 + 1A -> 5A 0.30027 + 1A -> 6A -0.64018 + 1B -> 5B -0.64019 + 1B -> 6B 0.30025 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 6.4 + Leave Link 914 at Wed Jan 20 17:02:45 2021, MaxMem= 33554432 cpu: 4.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 33 4.062911 - Leave Link 108 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -19601,7 +19598,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 216.9627259 216.9627259 - Leave Link 202 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -19615,7 +19612,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:02:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -19626,14 +19623,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -19650,7 +19647,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.991870290580245 - Leave Link 401 at Mon Jan 11 09:42:12 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:46 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -19739,7 +19736,7 @@ KE= 7.246241890459D-01 PE=-2.284015131948D+00 EE= 3.522469857049D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:42:13 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:47 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -19751,10 +19748,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12451638D+02 - Leave Link 801 at Mon Jan 11 09:42:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:47 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -19766,51 +19763,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 7 was old state 8 - New state 8 was old state 7 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.185011393056024 - Root 2 : 5.106470567943422 - Root 3 : 10.693769391528410 - Root 4 : 11.406354468626980 - Root 5 : 12.332525866648090 - Root 6 : 12.854635669771870 - Root 7 : 13.676238005187950 - Root 8 : 13.676238082416200 - Root 9 : 13.783967508584830 - Root 10 : 15.743304002354230 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.024457182200222 + Root 2 : 7.060791309647625 + Root 3 : 10.733544639358690 + Root 4 : 11.514782280617090 + Root 5 : 12.382777529529360 + Root 6 : 13.338179553568960 + Root 7 : 13.722767280278020 + Root 8 : 13.722767366309340 + Root 9 : 13.855593456607120 + Root 10 : 15.781015378167940 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001502071872287 - Root 4 not converged, maximum delta is 0.002305933620066 - Root 5 not converged, maximum delta is 0.002889755306732 - Root 6 not converged, maximum delta is 0.001375738883533 - New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.057837614142470 - New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.057829187237683 - Root 9 not converged, maximum delta is 0.002544763860258 + Root 2 not converged, maximum delta is 0.001198783718524 + Root 3 not converged, maximum delta is 0.001948437137961 + Root 4 not converged, maximum delta is 0.002933660216185 + Root 5 not converged, maximum delta is 0.003117353549153 + Root 6 not converged, maximum delta is 0.003389860020888 + Root 7 not converged, maximum delta is 0.335859933433846 + Root 8 not converged, maximum delta is 0.335857927879049 + Root 9 not converged, maximum delta is 0.003767743252948 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.185079488110535 Change is -0.000068095054511 - Root 2 : 5.106420685922756 Change is -0.000049882020666 - Root 3 : 10.693127445870840 Change is -0.000641945657566 - Root 4 : 11.405925803678060 Change is -0.000428664948922 - Root 5 : 12.331574096703290 Change is -0.000951769944809 - Root 6 : 12.854221632921180 Change is -0.000414036850683 - Root 7 : 13.676121886028960 Change is -0.000116196387233 - Root 8 : 13.676121887392900 Change is -0.000116117795060 - Root 9 : 13.782775898001900 Change is -0.001191610582934 - Root 10 : 15.743162982992620 Change is -0.000141019361613 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -1.024560399481808 Change is -0.000103217281586 + Root 2 : 7.060644265723631 Change is -0.000147043923994 + Root 3 : 10.732918165033010 Change is -0.000626474325676 + Root 4 : 11.514026529941760 Change is -0.000755750675330 + Root 5 : 12.381883276950290 Change is -0.000894252579070 + Root 6 : 13.337503631442450 Change is -0.000675922126507 + Root 7 : 13.722501947731010 Change is -0.000265332547006 + Root 8 : 13.722501948152300 Change is -0.000265418157038 + Root 9 : 13.853557958168020 Change is -0.002035498439093 + Root 10 : 15.780858419874930 Change is -0.000156958293004 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -19818,23 +19811,23 @@ Root 5 has converged. Root 6 has converged. New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.102313925721130 + Root 7 not converged, maximum delta is 0.460115048396651 New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.102325402483241 + Root 8 not converged, maximum delta is 0.460114838073634 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.185075561450063 Change is 0.000003926660472 - Root 2 : 5.106420681911453 Change is -0.000000004011303 - Root 3 : 10.693127025261030 Change is -0.000000420609817 - Root 4 : 11.405924957027770 Change is -0.000000846650293 - Root 5 : 12.331538607692500 Change is -0.000035489010787 - Root 6 : 12.854221090174050 Change is -0.000000542747138 - Root 7 : 13.676121652811780 Change is -0.000000234581118 - Root 8 : 13.676121657749840 Change is -0.000000228279125 - Root 9 : 13.782774471583410 Change is -0.000001426418491 - Root 10 : 15.743162715478450 Change is -0.000000267514173 - Iteration 4 Dimension 55 NMult 54 NNew 1 + Root 1 : -1.024560517499788 Change is -0.000000118017980 + Root 2 : 7.060643949283826 Change is -0.000000316439805 + Root 3 : 10.732917175155400 Change is -0.000000989877612 + Root 4 : 11.514018128539930 Change is -0.000008401401828 + Root 5 : 12.381882246102750 Change is -0.000001030847540 + Root 6 : 13.337497909510260 Change is -0.000005721932195 + Root 7 : 13.722501487580540 Change is -0.000000460571767 + Root 8 : 13.722501487677100 Change is -0.000000460053913 + Root 9 : 13.853552798618190 Change is -0.000005159549833 + Root 10 : 15.780858418029260 Change is -0.000000001845675 + Iteration 4 Dimension 29 NMult 28 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. @@ -19844,73 +19837,74 @@ Root 5 has converged. Root 6 has converged. New state 7 was old state 8 - Root 7 not converged, maximum delta is 0.010400208462399 + Root 7 not converged, maximum delta is 0.002519266798626 New state 8 was old state 7 - Root 8 not converged, maximum delta is 0.010395957298200 + Root 8 not converged, maximum delta is 0.002517130081244 Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.185075561449895 Change is 0.000000000000168 - Root 2 : 5.106420681911565 Change is 0.000000000000113 - Root 3 : 10.693127025260630 Change is -0.000000000000400 - Root 4 : 11.405924957027820 Change is 0.000000000000057 - Root 5 : 12.331538607692550 Change is 0.000000000000047 - Root 6 : 12.854221090174080 Change is 0.000000000000032 - Root 7 : 13.676121652713360 Change is -0.000000005036475 - Root 8 : 13.676121652810800 Change is -0.000000000000976 - Root 9 : 13.782774471583040 Change is -0.000000000000369 - Root 10 : 15.743162636450830 Change is -0.000000079027618 + Root 1 : -1.024560517499809 Change is -0.000000000000021 + Root 2 : 7.060643949283802 Change is -0.000000000000024 + Root 3 : 10.732917175155340 Change is -0.000000000000054 + Root 4 : 11.514018128539940 Change is 0.000000000000012 + Root 5 : 12.381882246102710 Change is -0.000000000000048 + Root 6 : 13.337497909510290 Change is 0.000000000000030 + Root 7 : 13.722501487213800 Change is -0.000000000463299 + Root 8 : 13.722501487580540 Change is 0.000000000000000 + Root 9 : 13.853552798618140 Change is -0.000000000000054 + Root 10 : 15.780858417347570 Change is -0.000000000681686 + Convergence on energies, max DE= 6.82D-10. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.040 Y2= 0.040 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.189 Y2= 0.189 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.018 Y2= 0.018 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0042 4.0169 0.5025 + 2 0.0000 0.0000 2.9438 8.6660 1.4991 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.2832 0.0802 0.0253 + 6 0.0000 0.0000 0.4216 0.1778 0.0581 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3169 -0.5230 0.0000 2.0078 0.7744 + 10 1.2556 -0.7549 0.0000 2.1464 0.8298 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3687 0.1359 0.4829 + 2 0.0000 0.0000 -0.2771 0.0768 0.1973 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1070 0.0115 0.0162 + 6 0.0000 0.0000 0.0953 0.0091 0.0124 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.5959 0.2367 0.0000 0.4111 0.4737 + 10 -0.5299 0.3186 0.0000 0.3823 0.4394 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -19922,19 +19916,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4808 1.2105 0.0000 + 10 -0.6472 -1.0764 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4980 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1259 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9249 -0.9249 -0.7327 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.4349 0.0000 0.0000 0.0000 + 5 -0.8872 -0.8872 -0.6716 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.3872 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.2105 0.4808 + 10 0.0000 0.0000 0.0000 0.0000 -1.0764 0.6472 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -19960,97 +19954,93 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -447.7120 447.7187 0.0000 0.0022 + 10 574.6598 -574.6649 0.0000 -0.0017 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7389 0.7389 0.4926 + 2 0.0000 0.0000 -0.8158 0.8158 0.5438 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0303 0.0303 0.0202 + 6 0.0000 0.0000 0.0402 -0.0402 -0.0268 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7847 -0.1238 0.0000 0.9085 0.6057 + 10 -0.6653 -0.2405 0.0000 0.9058 0.6039 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.1851 eV -389.27 nm f=-0.0000 =2.000 - 1A -> 2A -0.71204 - 1A -> 4A -0.10941 - 1B -> 2B 0.71204 - 1B -> 4B 0.10941 - 1A <- 2A 0.13333 - 1B <- 2B -0.13333 + Excited State 1: 3.000-?Sym -1.0246 eV -1210.12 nm f=-0.0000 =2.000 + 1A -> 2A -0.69970 + 1B -> 2B 0.69970 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.07806440119 + Total Energy, E(CIS) = -0.998666930816 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 5.1064 eV 242.80 nm f=0.5025 =0.000 - 1A -> 2A 0.76774 - 1B -> 2B 0.76774 - 1A <- 2A -0.30242 - 1B <- 2B -0.30242 + Excited State 2: 1.000-?Sym 7.0606 eV 175.60 nm f=1.4991 =0.000 + 1A -> 2A 0.68321 + 1A -> 4A -0.18013 + 1B -> 2B 0.68321 + 1B -> 4B -0.18013 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.6931 eV 115.95 nm f=0.0000 =2.000 - 1A -> 3A -0.70619 - 1B -> 3B 0.70619 + Excited State 3: 3.000-?Sym 10.7329 eV 115.52 nm f=0.0000 =2.000 + 1A -> 3A -0.70580 + 1B -> 3B 0.70580 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.4059 eV 108.70 nm f=0.0000 =2.000 - 1A -> 2A -0.11908 - 1A -> 4A 0.69780 - 1B -> 2B 0.11908 - 1B -> 4B -0.69780 + Excited State 4: 3.000-?Sym 11.5140 eV 107.68 nm f=0.0000 =2.000 + 1A -> 2A -0.10004 + 1A -> 4A 0.69798 + 1B -> 2B 0.10004 + 1B -> 4B -0.69798 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.3315 eV 100.54 nm f=0.0000 =0.000 - 1A -> 3A 0.70690 - 1B -> 3B 0.70690 + Excited State 5: 1.000-?Sym 12.3819 eV 100.13 nm f=0.0000 =0.000 + 1A -> 3A 0.70614 + 1B -> 3B 0.70614 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.8542 eV 96.45 nm f=0.0253 =0.000 - 1A -> 2A 0.10150 - 1A -> 4A 0.70626 - 1B -> 2B 0.10150 - 1B -> 4B 0.70626 + Excited State 6: 1.000-?Sym 13.3375 eV 92.96 nm f=0.0581 =0.000 + 1A -> 2A 0.17970 + 1A -> 4A 0.68371 + 1B -> 2B 0.17970 + 1B -> 4B 0.68371 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6761 eV 90.66 nm f=0.0000 =2.000 - 1A -> 5A 0.62757 - 1A -> 6A -0.32610 - 1B -> 5B 0.32610 - 1B -> 6B -0.62757 + Excited State 7: 3.000-?Sym 13.7225 eV 90.35 nm f=0.0000 =2.000 + 1A -> 5A -0.33837 + 1A -> 6A 0.62046 + 1B -> 5B -0.62045 + 1B -> 6B 0.33839 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6761 eV 90.66 nm f=0.0000 =2.000 - 1A -> 5A -0.32610 - 1A -> 6A -0.62757 - 1B -> 5B 0.62757 - 1B -> 6B 0.32610 + Excited State 8: 3.000-?Sym 13.7225 eV 90.35 nm f=0.0000 =2.000 + 1A -> 5A 0.62046 + 1A -> 6A 0.33838 + 1B -> 5B -0.33839 + 1B -> 6B -0.62045 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.7828 eV 89.96 nm f=0.0000 =2.000 - 1A -> 7A 0.70639 - 1B -> 7B -0.70639 + Excited State 9: 3.000-?Sym 13.8536 eV 89.50 nm f=0.0000 =2.000 + 1A -> 7A 0.70567 + 1B -> 7B -0.70567 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7432 eV 78.75 nm f=0.7744 =0.000 - 1A -> 5A -0.68272 - 1A -> 6A 0.18564 - 1B -> 5B 0.18563 - 1B -> 6B -0.68272 + Excited State 10: 1.000-?Sym 15.7809 eV 78.57 nm f=0.8298 =0.000 + 1A -> 5A 0.26615 + 1A -> 6A -0.65510 + 1B -> 5B -0.65510 + 1B -> 6B 0.26616 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 6.4 + Leave Link 914 at Wed Jan 20 17:02:52 2021, MaxMem= 33554432 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 34 4.157397 - Leave Link 108 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -20073,7 +20063,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514 - Leave Link 202 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -20087,7 +20077,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -20098,14 +20088,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -20122,7 +20112,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.988038848165762 - Leave Link 401 at Mon Jan 11 09:42:20 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:02:53 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -20210,7 +20200,7 @@ KE= 7.245947156239D-01 PE=-2.268607212340D+00 EE= 3.474472858966D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:42:21 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:02:55 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -20222,10 +20212,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12432158D+02 - Leave Link 801 at Mon Jan 11 09:42:21 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:02:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -20237,51 +20227,50 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 7 was old state 9 - New state 9 was old state 7 - Excitation Energies [eV] at current iteration: - Root 1 : -3.145202023043078 - Root 2 : 4.951584480652278 - Root 3 : 10.658732810315090 - Root 4 : 11.333914958913200 - Root 5 : 12.294298005020770 - Root 6 : 12.768011130168650 - Root 7 : 13.574611143449210 - Root 8 : 13.698913338055680 - Root 9 : 13.698914078739050 - Root 10 : 15.733413415716940 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001512666651945 - Root 4 not converged, maximum delta is 0.002264894002985 - Root 5 not converged, maximum delta is 0.002765056164098 - Root 6 not converged, maximum delta is 0.001353679614968 - Root 7 not converged, maximum delta is 0.002930180904303 - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.534471785031409 + New state 8 was old state 7 New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.534471854558171 + Excitation Energies [eV] at current iteration: + Root 1 : -1.179627212096400 + Root 2 : 6.999773223958871 + Root 3 : 10.699436507507760 + Root 4 : 11.442808770912440 + Root 5 : 12.343788518459300 + Root 6 : 13.255899037445160 + Root 7 : 13.645579403190040 + Root 8 : 13.744453103458420 + Root 9 : 13.744453234714550 + Root 10 : 15.769542478387620 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001104066314880 + Root 3 not converged, maximum delta is 0.001793841049425 + Root 4 not converged, maximum delta is 0.002883499208908 + Root 5 not converged, maximum delta is 0.002867129907006 + Root 6 not converged, maximum delta is 0.003601705698188 + Root 7 not converged, maximum delta is 0.003879165005748 + Root 8 not converged, maximum delta is 0.292423788834484 + Root 9 not converged, maximum delta is 0.292425106201923 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.145263122993494 Change is -0.000061099950416 - Root 2 : 4.951542099194774 Change is -0.000042381457503 - Root 3 : 10.658067138989600 Change is -0.000665671325482 - Root 4 : 11.333447651782580 Change is -0.000467307130627 - Root 5 : 12.293338195084630 Change is -0.000959809936140 - Root 6 : 12.767628932671770 Change is -0.000382197496881 - Root 7 : 13.573070615741060 Change is -0.001540527708145 - Root 8 : 13.698812934314350 Change is -0.000101144424702 - Root 9 : 13.698812942236850 Change is -0.000100395818824 - Root 10 : 15.733306761307230 Change is -0.000106654409716 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -1.179725209767341 Change is -0.000097997670941 + Root 2 : 6.999646719996410 Change is -0.000126503962461 + Root 3 : 10.698804129160900 Change is -0.000632378346859 + Root 4 : 11.442062771631660 Change is -0.000745999280783 + Root 5 : 12.342911402452860 Change is -0.000877116006442 + Root 6 : 13.255206539713160 Change is -0.000692497732000 + Root 7 : 13.643268276398480 Change is -0.002311126791553 + Root 8 : 13.744185216395040 Change is -0.000267887063380 + Root 9 : 13.744185216925540 Change is -0.000268017789004 + Root 10 : 15.769439498655650 Change is -0.000102979731964 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -20289,97 +20278,71 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.422204145622415 - Root 9 not converged, maximum delta is 0.422206901417890 + Root 8 not converged, maximum delta is 0.349830996360632 + Root 9 not converged, maximum delta is 0.349830593455184 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.145257762785993 Change is 0.000005360207501 - Root 2 : 4.951542095909556 Change is -0.000000003285218 - Root 3 : 10.658066665082150 Change is -0.000000473907455 - Root 4 : 11.333446949308180 Change is -0.000000702474397 - Root 5 : 12.293302810711790 Change is -0.000035384372845 - Root 6 : 12.767628391502550 Change is -0.000000541169221 - Root 7 : 13.573069548429930 Change is -0.000001067311134 - Root 8 : 13.698812788040820 Change is -0.000000146273529 - Root 9 : 13.698812805947340 Change is -0.000000136289514 - Root 10 : 15.733306751693630 Change is -0.000000009613596 - Iteration 4 Dimension 55 NMult 54 NNew 1 - CISAX will form 1 AO SS matrices at one time. - NMat= 1 NSing= 1 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.031808232852642 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.031804556499754 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -3.145257762786045 Change is -0.000000000000052 - Root 2 : 4.951542095909523 Change is -0.000000000000033 - Root 3 : 10.658066665082100 Change is -0.000000000000047 - Root 4 : 11.333446949308140 Change is -0.000000000000036 - Root 5 : 12.293302810711790 Change is 0.000000000000000 - Root 6 : 12.767628391502490 Change is -0.000000000000057 - Root 7 : 13.573069548429990 Change is 0.000000000000060 - Root 8 : 13.698812787884680 Change is -0.000000018062663 - Root 9 : 13.698812788039940 Change is -0.000000000000873 - Root 10 : 15.733306741307020 Change is -0.000000010386610 + Root 1 : -1.179725284141822 Change is -0.000000074374481 + Root 2 : 6.999646449365183 Change is -0.000000270631228 + Root 3 : 10.698803022933910 Change is -0.000001106226988 + Root 4 : 11.442053651441800 Change is -0.000009120189855 + Root 5 : 12.342910445467580 Change is -0.000000956985278 + Root 6 : 13.255200223195300 Change is -0.000006316517857 + Root 7 : 13.643262304705280 Change is -0.000005971693198 + Root 8 : 13.744184923677800 Change is -0.000000292717236 + Root 9 : 13.744184923687600 Change is -0.000000293237947 + Root 10 : 15.769439498655270 Change is -0.000000000000387 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.050 Y2= 0.050 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.205 Y2= 0.205 X2-Y2-1=-1.11D-15 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0129 4.0519 0.4915 + 2 0.0000 0.0000 3.0042 9.0250 1.5477 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.3065 0.0939 0.0294 + 6 0.0000 0.0000 0.4229 0.1788 0.0581 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3189 -0.5248 0.0000 2.0150 0.7767 + 10 1.2570 -0.7558 0.0000 2.1512 0.8311 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3587 0.1286 0.4713 + 2 0.0000 0.0000 -0.2682 0.0719 0.1864 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1158 0.0134 0.0191 + 6 0.0000 0.0000 0.1035 0.0107 0.0147 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.5938 0.2363 0.0000 0.4085 0.4710 + 10 -0.5285 0.3178 0.0000 0.3804 0.4376 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -20391,19 +20354,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.4912 1.2344 0.0000 + 10 -0.6606 -1.0987 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4912 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1148 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9236 -0.9236 -0.7138 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.4816 0.0000 0.0000 0.0000 + 5 -0.8861 -0.8861 -0.6557 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.4302 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.2344 0.4912 + 10 0.0000 0.0000 0.0000 0.0000 -1.0987 0.6606 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -20429,97 +20392,89 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -458.1108 458.0937 0.0000 -0.0057 + 10 587.2375 -587.2362 0.0000 0.0004 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7220 0.7220 0.4813 + 2 0.0000 0.0000 -0.8056 0.8056 0.5371 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0355 0.0355 0.0237 + 6 0.0000 0.0000 0.0438 -0.0438 -0.0292 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7832 -0.1240 0.0000 0.9072 0.6048 + 10 -0.6644 -0.2402 0.0000 0.9046 0.6031 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.1453 eV -394.19 nm f=-0.0000 =2.000 - 1A -> 2A -0.71605 - 1A -> 4A -0.10632 - 1B -> 2B 0.71605 - 1B -> 4B 0.10632 - 1A <- 2A 0.15137 - 1B <- 2B -0.15137 + Excited State 1: 3.000-?Sym -1.1797 eV -1050.96 nm f=-0.0000 =2.000 + 1A -> 2A -0.70000 + 1B -> 2B 0.70000 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.07161621699 + Total Energy, E(CIS) = -0.999384224352 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.9515 eV 250.40 nm f=0.4915 =0.000 - 1A -> 2A 0.77295 - 1B -> 2B 0.77295 - 1A <- 2A -0.31508 - 1B <- 2B -0.31508 + Excited State 2: 1.000-?Sym 6.9996 eV 177.13 nm f=1.5477 =0.000 + 1A -> 2A 0.68284 + 1A -> 4A -0.18149 + 1B -> 2B 0.68284 + 1B -> 4B -0.18149 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.6581 eV 116.33 nm f=0.0000 =2.000 - 1A -> 3A -0.70604 - 1B -> 3B 0.70604 + Excited State 3: 3.000-?Sym 10.6988 eV 115.89 nm f=0.0000 =2.000 + 1A -> 3A -0.70568 + 1B -> 3B 0.70568 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.3334 eV 109.40 nm f=0.0000 =2.000 - 1A -> 2A -0.11712 - 1A -> 4A 0.69824 - 1B -> 2B 0.11712 - 1B -> 4B -0.69824 + Excited State 4: 3.000-?Sym 11.4421 eV 108.36 nm f=0.0000 =2.000 + 1A -> 4A 0.69831 + 1B -> 4B -0.69831 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.2933 eV 100.86 nm f=0.0000 =0.000 - 1A -> 3A 0.70687 - 1B -> 3B 0.70687 + Excited State 5: 1.000-?Sym 12.3429 eV 100.45 nm f=0.0000 =0.000 + 1A -> 3A 0.70613 + 1B -> 3B 0.70613 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.7676 eV 97.11 nm f=0.0294 =0.000 - 1A -> 2A 0.10103 - 1A -> 4A 0.70639 - 1B -> 2B 0.10103 - 1B -> 4B 0.70639 + Excited State 6: 1.000-?Sym 13.2552 eV 93.54 nm f=0.0581 =0.000 + 1A -> 2A 0.18103 + 1A -> 4A 0.68335 + 1B -> 2B 0.18103 + 1B -> 4B 0.68335 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.5731 eV 91.35 nm f=0.0000 =2.000 - 1A -> 7A 0.70641 - 1B -> 7B -0.70641 + Excited State 7: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 =2.000 + 1A -> 7A 0.70570 + 1B -> 7B -0.70570 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.6988 eV 90.51 nm f=0.0000 =2.000 - 1A -> 5A 0.30763 - 1A -> 6A 0.63682 - 1B -> 5B -0.63696 - 1B -> 6B -0.30734 + Excited State 8: 3.000-?Sym 13.7442 eV 90.21 nm f=0.0000 =2.000 + 1A -> 5A -0.63163 + 1A -> 6A -0.31705 + 1B -> 5B 0.31735 + 1B -> 6B 0.63148 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.6988 eV 90.51 nm f=0.0000 =2.000 - 1A -> 5A 0.63682 - 1A -> 6A -0.30763 - 1B -> 5B 0.30734 - 1B -> 6B -0.63696 + Excited State 9: 3.000-?Sym 13.7442 eV 90.21 nm f=0.0000 =2.000 + 1A -> 5A -0.31705 + 1A -> 6A 0.63163 + 1B -> 5B -0.63148 + 1B -> 6B 0.31735 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7333 eV 78.80 nm f=0.7767 =0.000 - 1A -> 5A -0.47187 - 1A -> 6A -0.52714 - 1B -> 5B -0.52736 - 1B -> 6B -0.47163 + Excited State 10: 1.000-?Sym 15.7694 eV 78.62 nm f=0.8311 =0.000 + 1A -> 5A 0.70487 + 1B -> 6B 0.70490 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 6.3 + Leave Link 914 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 35 4.251884 - Leave Link 108 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -20542,7 +20497,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 198.1057186 198.1057186 - Leave Link 202 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -20556,7 +20511,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -20567,14 +20522,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:29 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -20591,7 +20546,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.984412938868111 - Leave Link 401 at Mon Jan 11 09:42:29 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -20679,7 +20634,7 @@ KE= 7.248637563420D-01 PE=-2.254148810159D+00 EE= 3.428312074207D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:42:30 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:03:02 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -20691,10 +20646,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12410590D+02 - Leave Link 801 at Mon Jan 11 09:42:30 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -20706,123 +20661,51 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -3.100937025225124 - Root 2 : 4.802123216753911 - Root 3 : 10.620309683738430 - Root 4 : 11.266064248818270 - Root 5 : 12.255622699588410 - Root 6 : 12.687842800720140 - Root 7 : 13.382488650772600 - Root 8 : 13.725100225306660 - Root 9 : 13.725100709910350 - Root 10 : 15.728472779208260 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.325958820044059 + Root 2 : 6.944585413751521 + Root 3 : 10.662229015708020 + Root 4 : 11.375543073729640 + Root 5 : 12.304589945584520 + Root 6 : 13.180206013917010 + Root 7 : 13.452269997874700 + Root 8 : 13.769670613073680 + Root 9 : 13.769670613095230 + Root 10 : 15.763103593559180 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 has converged. - Root 3 not converged, maximum delta is 0.001454453829165 - Root 4 not converged, maximum delta is 0.002220921173316 - Root 5 not converged, maximum delta is 0.002370774017718 - Root 6 not converged, maximum delta is 0.001310117713450 - Root 7 not converged, maximum delta is 0.003082434413237 - Root 8 not converged, maximum delta is 0.365731259239628 - Root 9 not converged, maximum delta is 0.365738000990375 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -3.100993821131607 Change is -0.000056795906483 - Root 2 : 4.802087078248919 Change is -0.000036138504992 - Root 3 : 10.619710252512980 Change is -0.000599431225450 - Root 4 : 11.265623654637060 Change is -0.000440594181219 - Root 5 : 12.254760733238810 Change is -0.000861966349597 - Root 6 : 12.687493349120230 Change is -0.000349451599910 - Root 7 : 13.380610020919630 Change is -0.001878629852966 - Root 8 : 13.725012200446080 Change is -0.000088024860576 - Root 9 : 13.725012206103350 Change is -0.000088503807001 - Root 10 : 15.728376627529250 Change is -0.000096151679005 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.490892853011737 - Root 9 not converged, maximum delta is 0.490912890621579 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -3.100987884893626 Change is 0.000005936237981 - Root 2 : 4.802087076092885 Change is -0.000000002156034 - Root 3 : 10.619709564880090 Change is -0.000000687632893 - Root 4 : 11.265622788630520 Change is -0.000000866006538 - Root 5 : 12.254745085509870 Change is -0.000015647728943 - Root 6 : 12.687492835775970 Change is -0.000000513344260 - Root 7 : 13.380607696535660 Change is -0.000002324383972 - Root 8 : 13.725012067786420 Change is -0.000000132659664 - Root 9 : 13.725012095262770 Change is -0.000000110840581 - Root 10 : 15.728376553797080 Change is -0.000000073732177 - Iteration 4 Dimension 56 NMult 54 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.064534499072552 - Root 9 not converged, maximum delta is 0.064546475759976 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -3.100987884893440 Change is 0.000000000000186 - Root 2 : 4.802087076093073 Change is 0.000000000000189 - Root 3 : 10.619709564880070 Change is -0.000000000000017 - Root 4 : 11.265622788630470 Change is -0.000000000000044 - Root 5 : 12.254745085509930 Change is 0.000000000000054 - Root 6 : 12.687492835776070 Change is 0.000000000000097 - Root 7 : 13.380607696535680 Change is 0.000000000000020 - Root 8 : 13.725012066798400 Change is -0.000000000988017 - Root 9 : 13.725012067349880 Change is -0.000000027912891 - Root 10 : 15.728376436925390 Change is -0.000000116871683 - Iteration 5 Dimension 57 NMult 56 NNew 1 - CISAX will form 1 AO SS matrices at one time. - NMat= 1 NSing= 1 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. + Root 2 not converged, maximum delta is 0.001012937825725 + Root 3 not converged, maximum delta is 0.001506390931068 + Root 4 not converged, maximum delta is 0.002784780209908 + Root 5 not converged, maximum delta is 0.002469883415106 + Root 6 not converged, maximum delta is 0.003800109496088 + Root 7 not converged, maximum delta is 0.003720461040483 New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.040968047661983 + Root 8 not converged, maximum delta is 0.033700157377932 New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.040967951765649 - Root 10 not converged, maximum delta is 0.001008567759740 + Root 9 not converged, maximum delta is 0.033700545368491 + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.100987884893639 Change is -0.000000000000199 - Root 2 : 4.802087076093073 Change is 0.000000000000000 - Root 3 : 10.619709564880060 Change is -0.000000000000015 - Root 4 : 11.265622788630520 Change is 0.000000000000051 - Root 5 : 12.254745085509920 Change is -0.000000000000008 - Root 6 : 12.687492835775990 Change is -0.000000000000077 - Root 7 : 13.380607696535690 Change is 0.000000000000018 - Root 8 : 13.725012066784370 Change is -0.000000000565508 - Root 9 : 13.725012066791670 Change is -0.000000000006728 - Root 10 : 15.728376426119180 Change is -0.000000010806218 - Iteration 6 Dimension 59 NMult 57 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -1.326038668389437 Change is -0.000079848345378 + Root 2 : 6.944475069382157 Change is -0.000110344369365 + Root 3 : 10.661647549935740 Change is -0.000581465772285 + Root 4 : 11.374811112799570 Change is -0.000731960930066 + Root 5 : 12.303795934355570 Change is -0.000794011228948 + Root 6 : 13.179502103121350 Change is -0.000703910795659 + Root 7 : 13.449818837763280 Change is -0.002451160111416 + Root 8 : 13.769452737643920 Change is -0.000217875451311 + Root 9 : 13.769452737705230 Change is -0.000217875368443 + Root 10 : 15.763034040729320 Change is -0.000069552829861 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -20830,71 +20713,71 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.083952618476261 - Root 9 not converged, maximum delta is 0.083952615263188 + Root 8 not converged, maximum delta is 0.204773861287850 + Root 9 not converged, maximum delta is 0.204773983401886 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.100987884893679 Change is -0.000000000000040 - Root 2 : 4.802087076093039 Change is -0.000000000000035 - Root 3 : 10.619709564880100 Change is 0.000000000000039 - Root 4 : 11.265622788630460 Change is -0.000000000000065 - Root 5 : 12.254745085509910 Change is -0.000000000000006 - Root 6 : 12.687492835775970 Change is -0.000000000000020 - Root 7 : 13.380607696535640 Change is -0.000000000000050 - Root 8 : 13.725012066782610 Change is -0.000000000001755 - Root 9 : 13.725012066787680 Change is -0.000000000003994 - Root 10 : 15.728376087274330 Change is -0.000000338844846 + Root 1 : -1.326038838555755 Change is -0.000000170166318 + Root 2 : 6.944474833698255 Change is -0.000000235683902 + Root 3 : 10.661646537495970 Change is -0.000001012439770 + Root 4 : 11.374800501221800 Change is -0.000010611577772 + Root 5 : 12.303793936405480 Change is -0.000001997950087 + Root 6 : 13.179495131564950 Change is -0.000006971556397 + Root 7 : 13.449812383515020 Change is -0.000006454248262 + Root 8 : 13.769452428649600 Change is -0.000000308994316 + Root 9 : 13.769452428662330 Change is -0.000000309042907 + Root 10 : 15.763034039884890 Change is -0.000000000844431 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.061 Y2= 0.061 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.221 Y2= 0.221 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0207 4.0833 0.4804 + 2 0.0000 0.0000 3.0646 9.3916 1.5979 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.3287 0.1080 0.0336 + 6 0.0000 0.0000 0.4255 0.1810 0.0585 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -1.3194 -0.5298 0.0000 2.0214 0.7789 + 10 1.2581 -0.7565 0.0000 2.1553 0.8323 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3488 0.1217 0.4596 + 2 0.0000 0.0000 -0.2594 0.0673 0.1758 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1240 0.0154 0.0220 + 6 0.0000 0.0000 0.1112 0.0124 0.0170 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.5913 0.2375 0.0000 0.4061 0.4683 + 10 -0.5274 0.3171 0.0000 0.3787 0.4358 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -20906,19 +20789,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 -0.5048 1.2571 0.0000 + 10 -0.6741 -1.1211 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4830 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.1030 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9213 -0.9213 -0.6928 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.5274 0.0000 0.0000 0.0000 + 5 -0.8840 -0.8840 -0.6381 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.4726 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 1.2571 0.5048 + 10 0.0000 0.0000 0.0000 0.0000 -1.1211 0.6741 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -20944,97 +20827,91 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 -471.0082 471.0083 0.0000 0.0000 + 10 599.7972 -599.8001 0.0000 -0.0010 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7048 0.7048 0.4699 + 2 0.0000 0.0000 -0.7950 0.7950 0.5300 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0408 0.0408 0.0272 + 6 0.0000 0.0000 0.0473 -0.0473 -0.0315 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.7802 -0.1258 0.0000 0.9060 0.6040 + 10 -0.6635 -0.2399 0.0000 0.9034 0.6023 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.1010 eV -399.82 nm f=-0.0000 =2.000 - 1A -> 2A -0.72034 - 1A -> 4A 0.10343 - 1B -> 2B 0.72034 - 1B -> 4B -0.10343 - 1A <- 2A 0.16893 - 1B <- 2B -0.16893 + Excited State 1: 3.000-?Sym -1.3260 eV -935.00 nm f=-0.0000 =2.000 + 1A -> 2A -0.70029 + 1B -> 2B 0.70029 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.06522318875 + Total Energy, E(CIS) = -0.999995008679 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.8021 eV 258.19 nm f=0.4804 =0.000 - 1A -> 2A 0.77837 - 1B -> 2B 0.77837 - 1A <- 2A -0.32787 - 1B <- 2B -0.32787 + Excited State 2: 1.000-?Sym 6.9445 eV 178.54 nm f=1.5979 =0.000 + 1A -> 2A 0.68246 + 1A -> 4A 0.18285 + 1B -> 2B 0.68246 + 1B -> 4B 0.18285 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.6197 eV 116.75 nm f=0.0000 =2.000 - 1A -> 3A -0.70574 - 1B -> 3B 0.70574 + Excited State 3: 3.000-?Sym 10.6616 eV 116.29 nm f=0.0000 =2.000 + 1A -> 3A -0.70543 + 1B -> 3B 0.70543 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.2656 eV 110.06 nm f=0.0000 =2.000 - 1A -> 2A -0.11533 - 1A -> 4A -0.69864 - 1B -> 2B 0.11533 - 1B -> 4B 0.69864 + Excited State 4: 3.000-?Sym 11.3748 eV 109.00 nm f=0.0000 =2.000 + 1A -> 4A -0.69861 + 1B -> 4B 0.69861 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.2547 eV 101.17 nm f=0.0000 =0.000 - 1A -> 3A 0.70684 - 1B -> 3B 0.70684 + Excited State 5: 1.000-?Sym 12.3038 eV 100.77 nm f=0.0000 =0.000 + 1A -> 3A 0.70613 + 1B -> 3B 0.70613 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.6875 eV 97.72 nm f=0.0336 =0.000 - 1A -> 2A 0.10059 - 1A -> 4A -0.70651 - 1B -> 2B 0.10059 - 1B -> 4B -0.70651 + Excited State 6: 1.000-?Sym 13.1795 eV 94.07 nm f=0.0585 =0.000 + 1A -> 2A 0.18236 + 1A -> 4A -0.68298 + 1B -> 2B 0.18236 + 1B -> 4B -0.68298 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.3806 eV 92.66 nm f=0.0000 =2.000 - 1A -> 7A 0.70627 - 1B -> 7B -0.70627 + Excited State 7: 3.000-?Sym 13.4498 eV 92.18 nm f=0.0000 =2.000 + 1A -> 7A 0.70560 + 1B -> 7B -0.70560 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.7250 eV 90.33 nm f=0.0000 =2.000 - 1A -> 5A 0.68056 - 1A -> 6A 0.19239 - 1B -> 5B -0.19241 - 1B -> 6B -0.68055 + Excited State 8: 3.000-?Sym 13.7695 eV 90.04 nm f=0.0000 =2.000 + 1A -> 5A -0.56896 + 1A -> 6A -0.41925 + 1B -> 5B 0.41926 + 1B -> 6B 0.56896 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.7250 eV 90.33 nm f=0.0000 =2.000 - 1A -> 5A -0.19239 - 1A -> 6A 0.68056 - 1B -> 5B -0.68055 - 1B -> 6B 0.19241 + Excited State 9: 3.000-?Sym 13.7695 eV 90.04 nm f=0.0000 =2.000 + 1A -> 5A 0.41925 + 1A -> 6A -0.56896 + 1B -> 5B 0.56896 + 1B -> 6B -0.41926 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7284 eV 78.83 nm f=0.7789 =0.000 - 1A -> 5A -0.64147 - 1A -> 6A -0.29840 - 1B -> 5B -0.29841 - 1B -> 6B -0.64146 + Excited State 10: 1.000-?Sym 15.7630 eV 78.66 nm f=0.8323 =0.000 + 1A -> 5A 0.14889 + 1A -> 6A 0.69125 + 1B -> 5B 0.69125 + 1B -> 6B 0.14888 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 7.5 + Leave Link 914 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 36 4.346370 - Leave Link 108 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -21057,7 +20934,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493 - Leave Link 202 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -21071,7 +20948,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -21082,14 +20959,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -21106,7 +20983,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.980983661195178 - Leave Link 401 at Mon Jan 11 09:42:38 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:07 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -21206,7 +21083,7 @@ KE= 7.254002248227D-01 PE=-2.240577114597D+00 EE= 3.383911565253D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:42:40 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:03:08 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -21218,10 +21095,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12388295D+02 - Leave Link 801 at Mon Jan 11 09:42:40 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -21233,47 +21110,49 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -3.053031723995813 - Root 2 : 4.657828486661720 - Root 3 : 10.578131356581160 - Root 4 : 11.202597875874850 - Root 5 : 12.216636781274470 - Root 6 : 12.613701326943370 - Root 7 : 13.206963733311530 - Root 8 : 13.754298911899550 - Root 9 : 13.754298912474780 - Root 10 : 15.728015541058550 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.463993897716181 + Root 2 : 6.894830839577395 + Root 3 : 10.621534835062520 + Root 4 : 11.312718871643130 + Root 5 : 12.265234555473630 + Root 6 : 13.110684766665900 + Root 7 : 13.275235114897350 + Root 8 : 13.797997207833150 + Root 9 : 13.797997208363780 + Root 10 : 15.761268036091970 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001340475052301 - Root 4 not converged, maximum delta is 0.002153479875785 - Root 5 not converged, maximum delta is 0.001896064597973 - Root 6 not converged, maximum delta is 0.001188522838638 - Root 7 not converged, maximum delta is 0.003161334086022 - Root 8 not converged, maximum delta is 0.140051916746847 - Root 9 not converged, maximum delta is 0.140051859923957 + Root 3 not converged, maximum delta is 0.001488410106552 + Root 4 not converged, maximum delta is 0.002879864933375 + Root 5 not converged, maximum delta is 0.001991411932472 + Root 6 not converged, maximum delta is 0.003968998521374 + Root 7 not converged, maximum delta is 0.003737606786718 + Root 8 not converged, maximum delta is 0.458916650410047 + Root 9 not converged, maximum delta is 0.458916595977181 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.053087169935492 Change is -0.000055445939678 - Root 2 : 4.657797147846832 Change is -0.000031338814888 - Root 3 : 10.577595513554050 Change is -0.000535843027110 - Root 4 : 11.202189240119010 Change is -0.000408635755844 - Root 5 : 12.215885420823430 Change is -0.000751360451039 - Root 6 : 12.613394737016700 Change is -0.000306589926666 - Root 7 : 13.204983382757570 Change is -0.001980350553964 - Root 8 : 13.754191155485800 Change is -0.000107756413752 - Root 9 : 13.754191155539860 Change is -0.000107756934923 - Root 10 : 15.727956552967660 Change is -0.000058988090890 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -1.464067680693536 Change is -0.000073782977355 + Root 2 : 6.894735372376564 Change is -0.000095467200831 + Root 3 : 10.620993886060740 Change is -0.000540949001783 + Root 4 : 11.312002438211380 Change is -0.000716433431748 + Root 5 : 12.264553184847300 Change is -0.000681370626325 + Root 6 : 13.109976410656910 Change is -0.000708356008988 + Root 7 : 13.272796032185760 Change is -0.002439082711590 + Root 8 : 13.797775850144230 Change is -0.000221357688918 + Root 9 : 13.797775850152470 Change is -0.000221358211309 + Root 10 : 15.761227534583930 Change is -0.000040501508042 + Iteration 3 Dimension 27 NMult 20 NNew 7 + CISAX will form 7 AO SS matrices at one time. + NMat= 7 NSing= 7 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -21281,119 +21160,71 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.403068280362103 - Root 9 not converged, maximum delta is 0.403068300915476 - No map to state 10 - Excitation Energies [eV] at current iteration: - Root 1 : -3.053080673038911 Change is 0.000006496896580 - Root 2 : 4.657797144730859 Change is -0.000000003115974 - Root 3 : 10.577594837503150 Change is -0.000000676050897 - Root 4 : 11.202188214581440 Change is -0.000001025537567 - Root 5 : 12.215870677367160 Change is -0.000014743456265 - Root 6 : 12.613394225621070 Change is -0.000000511395633 - Root 7 : 13.204980500747570 Change is -0.000002882009992 - Root 8 : 13.754190973459370 Change is -0.000000182026430 - Root 9 : 13.754190973465900 Change is -0.000000182073964 - Root 10 : 15.631680440514200 - Iteration 4 Dimension 56 NMult 54 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.170220245504472 - Root 9 not converged, maximum delta is 0.170220248084274 - Root 10 not converged, maximum delta is 0.008193516683092 - Excitation Energies [eV] at current iteration: - Root 1 : -3.053080673038534 Change is 0.000000000000377 - Root 2 : 4.657797144730947 Change is 0.000000000000088 - Root 3 : 10.577594837503220 Change is 0.000000000000069 - Root 4 : 11.202188214581440 Change is 0.000000000000000 - Root 5 : 12.215870508955810 Change is -0.000000168411355 - Root 6 : 12.613394225621050 Change is -0.000000000000020 - Root 7 : 13.204980500747640 Change is 0.000000000000068 - Root 8 : 13.754190973461680 Change is 0.000000000002311 - Root 9 : 13.754190973465630 Change is -0.000000000000269 - Root 10 : 15.620717222582800 Change is -0.010963217931393 - Iteration 5 Dimension 58 NMult 56 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.313985011206471 - Root 9 not converged, maximum delta is 0.313985016130970 + Root 8 not converged, maximum delta is 0.064267418761118 + Root 9 not converged, maximum delta is 0.064267483880886 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.053080673038669 Change is -0.000000000000135 - Root 2 : 4.657797144730612 Change is -0.000000000000335 - Root 3 : 10.577594837503110 Change is -0.000000000000116 - Root 4 : 11.202188214581450 Change is 0.000000000000006 - Root 5 : 12.215870503852580 Change is -0.000000005103232 - Root 6 : 12.613394225621070 Change is 0.000000000000020 - Root 7 : 13.204980500747620 Change is -0.000000000000018 - Root 8 : 13.754190973458390 Change is -0.000000000003287 - Root 9 : 13.754190973468860 Change is 0.000000000003227 - Root 10 : 15.620702976867690 Change is -0.000014245715120 + Root 1 : -1.464067846484543 Change is -0.000000165791007 + Root 2 : 6.894735369665304 Change is -0.000000002711260 + Root 3 : 10.620992848979170 Change is -0.000001037081567 + Root 4 : 11.311991093452790 Change is -0.000011344758596 + Root 5 : 12.264548300803980 Change is -0.000004884043328 + Root 6 : 13.109968667498950 Change is -0.000007743157962 + Root 7 : 13.272788589898970 Change is -0.000007442286791 + Root 8 : 13.797775614073460 Change is -0.000000236070768 + Root 9 : 13.797775614082630 Change is -0.000000236069838 + Root 10 : 15.761227534583540 Change is -0.000000000000387 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.073 Y2= 0.073 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.238 Y2= 0.238 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0277 4.1115 0.4692 + 2 0.0000 0.0000 3.1250 9.7657 1.6496 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.3498 0.1224 0.0378 + 6 0.0000 0.0000 0.4293 0.1843 0.0592 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 1.2591 -0.7571 0.0000 2.1585 0.8335 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3390 0.1149 0.4477 + 2 0.0000 0.0000 -0.2509 0.0629 0.1656 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1317 0.0173 0.0249 + 6 0.0000 0.0000 0.1183 0.0140 0.0194 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.5263 0.3165 0.0000 0.3772 0.4341 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 @@ -21405,19 +21236,19 @@ 7 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 + 10 -0.6877 -1.1438 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4736 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0903 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9180 -0.9180 -0.6697 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.5722 0.0000 0.0000 0.0000 + 5 -0.8809 -0.8809 -0.6183 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.5144 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.0450 -0.0450 2.5942 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 -1.1438 0.6877 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -21443,95 +21274,87 @@ 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 + 10 612.3639 -612.3641 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6875 0.6875 0.4583 + 2 0.0000 0.0000 -0.7839 0.7839 0.5226 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0461 0.0461 0.0307 + 6 0.0000 0.0000 0.0508 -0.0508 -0.0339 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0000 0.0000 0.0000 0.0000 0.0000 + 10 -0.6627 -0.2396 0.0000 0.9023 0.6015 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.0531 eV -406.10 nm f=-0.0000 =2.000 - 1A -> 2A -0.72490 - 1A -> 4A -0.10072 - 1B -> 2B 0.72490 - 1B -> 4B 0.10072 - 1A <- 2A 0.18609 - 1B <- 2B -0.18609 + Excited State 1: 3.000-?Sym -1.4641 eV -846.85 nm f=-0.0000 =2.000 + 1A -> 2A -0.70054 + 1B -> 2B 0.70054 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.05890734115 + Total Energy, E(CIS) = -1.00051219173 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.6578 eV 266.19 nm f=0.4692 =0.000 - 1A -> 2A 0.78400 - 1B -> 2B 0.78400 - 1A <- 2A -0.34078 - 1B <- 2B -0.34078 + Excited State 2: 1.000-?Sym 6.8947 eV 179.82 nm f=1.6496 =0.000 + 1A -> 2A 0.68207 + 1A -> 4A -0.18423 + 1B -> 2B 0.68207 + 1B -> 4B -0.18423 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.5776 eV 117.21 nm f=0.0000 =2.000 - 1A -> 3A -0.70524 - 1B -> 3B 0.70524 + Excited State 3: 3.000-?Sym 10.6210 eV 116.74 nm f=0.0000 =2.000 + 1A -> 3A -0.70499 + 1B -> 3B 0.70499 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.2022 eV 110.68 nm f=0.0000 =2.000 - 1A -> 2A -0.11369 - 1A -> 4A 0.69902 - 1B -> 2B 0.11369 - 1B -> 4B -0.69902 + Excited State 4: 3.000-?Sym 11.3120 eV 109.60 nm f=0.0000 =2.000 + 1A -> 4A 0.69889 + 1B -> 4B -0.69889 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.2159 eV 101.49 nm f=0.0000 =0.000 - 1A -> 3A 0.70682 - 1B -> 3B 0.70682 + Excited State 5: 1.000-?Sym 12.2645 eV 101.09 nm f=0.0000 =0.000 + 1A -> 3A 0.70612 + 1B -> 3B 0.70612 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.6134 eV 98.30 nm f=0.0378 =0.000 - 1A -> 2A 0.10019 - 1A -> 4A 0.70663 - 1B -> 2B 0.10019 - 1B -> 4B 0.70663 + Excited State 6: 1.000-?Sym 13.1100 eV 94.57 nm f=0.0592 =0.000 + 1A -> 2A 0.18370 + 1A -> 4A 0.68260 + 1B -> 2B 0.18370 + 1B -> 4B 0.68260 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.2050 eV 93.89 nm f=0.0000 =2.000 - 1A -> 5A 0.70594 - 1B -> 5B -0.70594 + Excited State 7: 3.000-?Sym 13.2728 eV 93.41 nm f=0.0000 =2.000 + 1A -> 5A 0.70534 + 1B -> 5B -0.70534 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.7542 eV 90.14 nm f=0.0000 =2.000 - 1A -> 6A 0.68541 - 1A -> 7A 0.17429 - 1B -> 6B -0.69359 - 1B -> 7B -0.13818 + Excited State 8: 3.000-?Sym 13.7978 eV 89.86 nm f=0.0000 =2.000 + 1A -> 6A -0.70228 + 1B -> 6B 0.70547 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.7542 eV 90.14 nm f=0.0000 =2.000 - 1A -> 6A 0.17429 - 1A -> 7A -0.68541 - 1B -> 6B -0.13818 - 1B -> 7B 0.69359 + Excited State 9: 3.000-?Sym 13.7978 eV 89.86 nm f=0.0000 =2.000 + 1A -> 7A 0.70228 + 1B -> 7B -0.70547 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.6207 eV 79.37 nm f=0.0000 =0.000 - 1A -> 5A 0.70668 - 1B -> 5B 0.70668 + Excited State 10: 1.000-?Sym 15.7612 eV 78.66 nm f=0.8335 =0.000 + 1A -> 6A 0.64260 + 1A -> 7A -0.29506 + 1B -> 6B 0.62627 + 1B -> 7B -0.32829 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 7.2 + Leave Link 914 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 37 4.440856 - Leave Link 108 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -21554,7 +21377,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 181.6043822 181.6043822 - Leave Link 202 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -21568,7 +21391,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:48 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -21579,14 +21402,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -21603,7 +21426,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.977742401549251 - Leave Link 401 at Mon Jan 11 09:42:49 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:14 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -21691,7 +21514,7 @@ KE= 7.261753480268D-01 PE=-2.227833527702D+00 EE= 3.341200026183D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:42:50 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:03:15 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -21703,10 +21526,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12366711D+02 - Leave Link 801 at Mon Jan 11 09:42:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -21718,49 +21541,71 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -3.002181298599391 - Root 2 : 4.518452836829793 - Root 3 : 10.531865475012760 - Root 4 : 11.143281851375880 - Root 5 : 12.177380175417100 - Root 6 : 12.545221682036410 - Root 7 : 13.048200163071760 - Root 8 : 13.785921526238630 - Root 9 : 13.785921526465760 - Root 10 : 15.443586294892600 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.594273448698345 + Root 2 : 6.850132928680301 + Root 3 : 10.577094608297140 + Root 4 : 11.254097627747100 + Root 5 : 12.225917909165260 + Root 6 : 13.046963516686980 + Root 7 : 13.114565309949390 + Root 8 : 13.828811772549900 + Root 9 : 13.828811772568960 + Root 10 : 15.763604337987370 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001070744689311 - Root 4 not converged, maximum delta is 0.002060979625098 - Root 5 not converged, maximum delta is 0.001698124343831 - Root 6 not converged, maximum delta is 0.001132933438079 - Root 7 not converged, maximum delta is 0.003072014176762 - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.259120439386262 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.259120538929760 - Root 10 not converged, maximum delta is 0.003679566030506 + Root 3 not converged, maximum delta is 0.001464937323960 + Root 4 not converged, maximum delta is 0.003044432772787 + Root 5 not converged, maximum delta is 0.002106042116980 + Root 6 not converged, maximum delta is 0.004122515510732 + Root 7 not converged, maximum delta is 0.003776758801767 + Root 8 not converged, maximum delta is 0.187142080162357 + Root 9 not converged, maximum delta is 0.187144892209012 + Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.002236912528644 Change is -0.000055613929253 - Root 2 : 4.518425014543963 Change is -0.000027822285830 - Root 3 : 10.531449134527250 Change is -0.000416340485512 - Root 4 : 11.142909920728850 Change is -0.000371930647029 - Root 5 : 12.176824047725150 Change is -0.000556127691951 - Root 6 : 12.544956767680280 Change is -0.000264914356128 - Root 7 : 13.046261109628790 Change is -0.001939053442968 - Root 8 : 13.785815150432300 Change is -0.000106376033462 - Root 9 : 13.785815150505680 Change is -0.000106375732953 - Root 10 : 15.441598220241630 Change is -0.001988074650967 - Iteration 3 Dimension 55 NMult 40 NNew 15 - CISAX will form 15 AO SS matrices at one time. - NMat= 15 NSing= 15 JSym2X= 0. + Root 1 : -1.594342815201240 Change is -0.000069366502895 + Root 2 : 6.850047064723384 Change is -0.000085863956917 + Root 3 : 10.576563176420470 Change is -0.000531431876661 + Root 4 : 11.253400458125140 Change is -0.000697169621964 + Root 5 : 12.225335334003370 Change is -0.000582575161893 + Root 6 : 13.046257556099110 Change is -0.000705960587871 + Root 7 : 13.112280160039810 Change is -0.002285149909578 + Root 8 : 13.828619282480570 Change is -0.000192490069337 + Root 9 : 13.828619282555950 Change is -0.000192490013013 + Root 10 : 15.763571126096600 Change is -0.000033211890770 + Iteration 3 Dimension 27 NMult 20 NNew 7 + CISAX will form 7 AO SS matrices at one time. + NMat= 7 NSing= 7 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.001107878866325 + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.149808939186106 + Root 9 not converged, maximum delta is 0.149809946111935 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -1.594342972877712 Change is -0.000000157676472 + Root 2 : 6.850047064412993 Change is -0.000000000310391 + Root 3 : 10.576561924466430 Change is -0.000001251954051 + Root 4 : 11.253388511814240 Change is -0.000011946310901 + Root 5 : 12.225324973171800 Change is -0.000010360831568 + Root 6 : 13.046249133255830 Change is -0.000008422843271 + Root 7 : 13.112274231717950 Change is -0.000005928321858 + Root 8 : 13.828619005748800 Change is -0.000000276731767 + Root 9 : 13.828619005768050 Change is -0.000000276787904 + Root 10 : 15.763571126089740 Change is -0.000000000006858 + Iteration 4 Dimension 28 NMult 27 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -21768,23 +21613,23 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.014986402194416 - Root 9 not converged, maximum delta is 0.014986441922190 - Root 10 has converged. + Root 8 has converged. + Root 9 has converged. + No map to state 10 Excitation Energies [eV] at current iteration: - Root 1 : -3.002230000473828 Change is 0.000006912054816 - Root 2 : 4.518425011251023 Change is -0.000000003292940 - Root 3 : 10.531448627256040 Change is -0.000000507271212 - Root 4 : 11.142908750992290 Change is -0.000001169736559 - Root 5 : 12.176823800412100 Change is -0.000000247313048 - Root 6 : 12.544956441759640 Change is -0.000000325920637 - Root 7 : 13.046257912803070 Change is -0.000003196825715 - Root 8 : 13.785814936154910 Change is -0.000000214277388 - Root 9 : 13.785814936370910 Change is -0.000000214134775 - Root 10 : 15.441596947637640 Change is -0.000001272603993 - Iteration 4 Dimension 57 NMult 55 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -1.594342972877652 Change is 0.000000000000060 + Root 2 : 6.850047064413006 Change is 0.000000000000012 + Root 3 : 10.576561924466430 Change is 0.000000000000000 + Root 4 : 11.253388511814190 Change is -0.000000000000048 + Root 5 : 12.225324608546610 Change is -0.000000364625196 + Root 6 : 13.046249133255790 Change is -0.000000000000048 + Root 7 : 13.112274231717930 Change is -0.000000000000018 + Root 8 : 13.828619005748780 Change is -0.000000000000018 + Root 9 : 13.828619005768030 Change is -0.000000000000018 + Root 10 : 15.493935119463830 + Iteration 5 Dimension 29 NMult 28 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -21792,23 +21637,23 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.193476524449814 - Root 9 not converged, maximum delta is 0.193476498145350 - Root 10 has converged. + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002726256083775 Excitation Energies [eV] at current iteration: - Root 1 : -3.002230000474225 Change is -0.000000000000397 - Root 2 : 4.518425011250841 Change is -0.000000000000182 - Root 3 : 10.531448627256020 Change is -0.000000000000023 - Root 4 : 11.142908750992320 Change is 0.000000000000029 - Root 5 : 12.176823800412090 Change is -0.000000000000014 - Root 6 : 12.544956441759530 Change is -0.000000000000112 - Root 7 : 13.046257912803060 Change is -0.000000000000012 - Root 8 : 13.785814921306050 Change is -0.000000014848854 - Root 9 : 13.785814921309020 Change is -0.000000015061888 - Root 10 : 15.441596947637670 Change is 0.000000000000027 - Iteration 5 Dimension 59 NMult 57 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -1.594342972877673 Change is -0.000000000000021 + Root 2 : 6.850047064412988 Change is -0.000000000000018 + Root 3 : 10.576561924466430 Change is 0.000000000000000 + Root 4 : 11.253388511814220 Change is 0.000000000000030 + Root 5 : 12.225324608469400 Change is -0.000000000077206 + Root 6 : 13.046249133255800 Change is 0.000000000000012 + Root 7 : 13.112274231717900 Change is -0.000000000000030 + Root 8 : 13.828619005748760 Change is -0.000000000000018 + Root 9 : 13.828619005768060 Change is 0.000000000000030 + Root 10 : 15.491045496553240 Change is -0.002889622910591 + Iteration 6 Dimension 30 NMult 29 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -21816,55 +21661,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.286442527336526 - Root 9 not converged, maximum delta is 0.286442523517090 + Root 8 not converged, maximum delta is 0.001089726719512 + Root 9 not converged, maximum delta is 0.001089724696313 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -3.002230000473855 Change is 0.000000000000370 - Root 2 : 4.518425011250877 Change is 0.000000000000036 - Root 3 : 10.531448627256040 Change is 0.000000000000023 - Root 4 : 11.142908750992340 Change is 0.000000000000015 - Root 5 : 12.176823800412040 Change is -0.000000000000054 - Root 6 : 12.544956441759610 Change is 0.000000000000080 - Root 7 : 13.046257912803060 Change is 0.000000000000000 - Root 8 : 13.785814921122080 Change is -0.000000000183974 - Root 9 : 13.785814921133420 Change is -0.000000000175597 - Root 10 : 15.441596947637630 Change is -0.000000000000039 + Root 1 : -1.594342972877673 Change is 0.000000000000000 + Root 2 : 6.850047064413006 Change is 0.000000000000018 + Root 3 : 10.576561924466430 Change is 0.000000000000000 + Root 4 : 11.253388511814200 Change is -0.000000000000024 + Root 5 : 12.225324608469340 Change is -0.000000000000060 + Root 6 : 13.046249133255800 Change is 0.000000000000006 + Root 7 : 13.112274231717930 Change is 0.000000000000024 + Root 8 : 13.828619005748790 Change is 0.000000000000024 + Root 9 : 13.828619005768030 Change is -0.000000000000024 + Root 10 : 15.491042137213780 Change is -0.000003359339462 + Convergence on energies, max DE= 3.36D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.086 Y2= 0.086 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.256 Y2= 0.256 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.009 Y2= 0.009 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0338 4.1365 0.4579 + 2 0.0000 0.0000 3.1855 10.1474 1.7030 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.3700 0.1369 0.0421 + 6 0.0000 0.0000 0.4345 0.1888 0.0603 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -21872,11 +21718,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3294 0.1085 0.4357 + 2 0.0000 0.0000 -0.2425 0.0588 0.1557 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1387 0.0192 0.0278 + 6 0.0000 0.0000 0.1251 0.0156 0.0218 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -21896,15 +21742,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4629 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0769 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9138 -0.9138 -0.6439 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.6160 0.0000 0.0000 0.0000 + 5 -0.8769 -0.8769 -0.5958 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.5555 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.0236 -0.0236 2.6334 0.0000 0.0000 0.0000 + 10 -0.0255 -0.0255 2.5314 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -21934,11 +21780,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6700 0.6700 0.4466 + 2 0.0000 0.0000 -0.7725 0.7725 0.5150 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0513 0.0513 0.0342 + 6 0.0000 0.0000 0.0543 -0.0543 -0.0362 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -21947,74 +21793,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -3.0022 eV -412.97 nm f=-0.0000 =2.000 - 1A -> 2A -0.72972 - 1B -> 2B 0.72972 - 1A <- 2A 0.20291 - 1B <- 2B -0.20291 + Excited State 1: 3.000-?Sym -1.5943 eV -777.65 nm f=-0.0000 =2.000 + 1A -> 2A -0.70077 + 1B -> 2B 0.70077 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.05268631337 + Total Energy, E(CIS) = -1.00094741487 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.5184 eV 274.40 nm f=0.4579 =0.000 - 1A -> 2A 0.78986 - 1B -> 2B 0.78986 - 1A <- 2A -0.35381 - 1B <- 2B -0.35381 + Excited State 2: 1.000-?Sym 6.8500 eV 181.00 nm f=1.7030 =0.000 + 1A -> 2A 0.68168 + 1A -> 4A -0.18562 + 1B -> 2B 0.68168 + 1B -> 4B -0.18562 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.5314 eV 117.73 nm f=0.0000 =2.000 - 1A -> 3A -0.70451 - 1B -> 3B 0.70451 + Excited State 3: 3.000-?Sym 10.5766 eV 117.23 nm f=0.0000 =2.000 + 1A -> 3A -0.70434 + 1B -> 3B 0.70434 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.1429 eV 111.27 nm f=0.0000 =2.000 - 1A -> 2A -0.11218 - 1A -> 4A 0.69936 - 1B -> 2B 0.11218 - 1B -> 4B -0.69936 + Excited State 4: 3.000-?Sym 11.2534 eV 110.17 nm f=0.0000 =2.000 + 1A -> 4A 0.69914 + 1B -> 4B -0.69914 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.1768 eV 101.82 nm f=0.0000 =0.000 - 1A -> 3A 0.70678 - 1B -> 3B 0.70678 + Excited State 5: 1.000-?Sym 12.2253 eV 101.42 nm f=0.0000 =0.000 + 1A -> 3A 0.70611 + 1B -> 3B 0.70611 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.5450 eV 98.83 nm f=0.0421 =0.000 - 1A -> 4A 0.70674 - 1B -> 4B 0.70674 + Excited State 6: 1.000-?Sym 13.0462 eV 95.03 nm f=0.0603 =0.000 + 1A -> 2A 0.18505 + 1A -> 4A 0.68221 + 1B -> 2B 0.18505 + 1B -> 4B 0.68221 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.0463 eV 95.03 nm f=0.0000 =2.000 - 1A -> 5A 0.70536 - 1B -> 5B -0.70536 + Excited State 7: 3.000-?Sym 13.1123 eV 94.56 nm f=0.0000 =2.000 + 1A -> 5A 0.70485 + 1B -> 5B -0.70485 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.7858 eV 89.94 nm f=0.0000 =2.000 - 1A -> 6A -0.37690 - 1A -> 7A 0.59841 - 1B -> 6B -0.59841 - 1B -> 7B 0.37691 + Excited State 8: 3.000-?Sym 13.8286 eV 89.66 nm f=0.0000 =2.000 + 1A -> 6A -0.10370 + 1A -> 7A -0.69910 + 1B -> 6B 0.69910 + 1B -> 7B 0.10369 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.7858 eV 89.94 nm f=0.0000 =2.000 - 1A -> 6A -0.59841 - 1A -> 7A -0.37690 - 1B -> 6B 0.37691 - 1B -> 7B 0.59841 + Excited State 9: 3.000-?Sym 13.8286 eV 89.66 nm f=0.0000 =2.000 + 1A -> 6A 0.69910 + 1A -> 7A -0.10370 + 1B -> 6B 0.10369 + 1B -> 7B -0.69910 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.4416 eV 80.29 nm f=0.0000 =0.000 - 1A -> 5A 0.70666 - 1B -> 5B 0.70666 + Excited State 10: 1.000-?Sym 15.4910 eV 80.04 nm f=0.0000 =0.000 + 1A -> 5A 0.70609 + 1B -> 5B 0.70609 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 7.7 + Leave Link 914 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 38 4.535343 - Leave Link 108 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -22037,7 +21881,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 174.1163543 174.1163543 - Leave Link 202 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -22051,7 +21895,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -22062,14 +21906,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:42:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -22086,7 +21930,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.974680541456458 - Leave Link 401 at Mon Jan 11 09:43:00 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:21 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -22174,7 +22018,7 @@ KE= 7.271623453187D-01 PE=-2.215863164565D+00 EE= 3.300110716621D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:01 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:03:22 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -22186,10 +22030,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12386507D+02 - Leave Link 801 at Mon Jan 11 09:43:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -22201,47 +22045,51 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 6 was old state 7 + New state 7 was old state 6 + New state 8 was old state 9 + New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -2.948975576961100 - Root 2 : 4.383761134766147 - Root 3 : 10.481460816091550 - Root 4 : 11.087905330339050 - Root 5 : 12.138198953926530 - Root 6 : 12.482062034686440 - Root 7 : 12.906782967593780 - Root 8 : 13.819450453215130 - Root 9 : 13.819450453243540 - Root 10 : 15.274113651980490 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.717289551901975 + Root 2 : 6.810188804611685 + Root 3 : 10.528674374888140 + Root 4 : 11.199466650990460 + Root 5 : 12.186645295479770 + Root 6 : 12.970950067260480 + Root 7 : 12.988707984504180 + Root 8 : 13.861645931217440 + Root 9 : 13.861645931465310 + Root 10 : 15.324182765532710 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001943295051813 - Root 5 not converged, maximum delta is 0.001460002856221 - Root 6 has converged. - Root 7 not converged, maximum delta is 0.002874095297174 - Root 8 not converged, maximum delta is 0.085557866255018 - Root 9 not converged, maximum delta is 0.085557866029806 - Root 10 not converged, maximum delta is 0.003535389222220 + Root 3 not converged, maximum delta is 0.001404820941482 + Root 4 not converged, maximum delta is 0.003179822041416 + Root 5 not converged, maximum delta is 0.001605479711507 + Root 6 not converged, maximum delta is 0.003573076705296 + Root 7 not converged, maximum delta is 0.004189366405223 + Root 8 not converged, maximum delta is 0.418056455276213 + Root 9 not converged, maximum delta is 0.418057416869988 + Root 10 not converged, maximum delta is 0.004235451966173 Excitation Energies [eV] at current iteration: - Root 1 : -2.949031902475310 Change is -0.000056325514210 - Root 2 : 4.383736197997477 Change is -0.000024936768670 - Root 3 : 10.481108085551570 Change is -0.000352730539982 - Root 4 : 11.087572958850540 Change is -0.000332371488506 - Root 5 : 12.137750668196610 Change is -0.000448285729919 - Root 6 : 12.481836486163520 Change is -0.000225548522923 - Root 7 : 12.904940019920250 Change is -0.001842947673539 - Root 8 : 13.819354832181150 Change is -0.000095621033976 - Root 9 : 13.819354832189980 Change is -0.000095621053559 - Root 10 : 15.272214131740630 Change is -0.001899520239857 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -1.717355938325464 Change is -0.000066386423489 + Root 2 : 6.810045740724574 Change is -0.000143063887111 + Root 3 : 10.528169545039170 Change is -0.000504829848968 + Root 4 : 11.198790142482880 Change is -0.000676508507577 + Root 5 : 12.186274541192340 Change is -0.000370754287423 + Root 6 : 12.968809503438010 Change is -0.002140563822464 + Root 7 : 12.988006513872650 Change is -0.000701470631533 + Root 8 : 13.861451753621960 Change is -0.000194177595483 + Root 9 : 13.861451753634110 Change is -0.000194177831205 + Root 10 : 15.321489484319590 Change is -0.002693281213123 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -22249,117 +22097,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.252413014615120 - Root 9 not converged, maximum delta is 0.252413014405834 + Root 8 not converged, maximum delta is 0.029222473175252 + Root 9 not converged, maximum delta is 0.029222390636356 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.949024769744453 Change is 0.000007132730857 - Root 2 : 4.383736197995152 Change is -0.000000000002325 - Root 3 : 10.481107838661540 Change is -0.000000246890034 - Root 4 : 11.087571671998900 Change is -0.000001286851645 - Root 5 : 12.137750483646950 Change is -0.000000184549653 - Root 6 : 12.481836486033610 Change is -0.000000000129905 - Root 7 : 12.904937834586270 Change is -0.000002185333975 - Root 8 : 13.819354572264540 Change is -0.000000259916612 - Root 9 : 13.819354572274870 Change is -0.000000259915111 - Root 10 : 15.272213169615270 Change is -0.000000962125355 - Iteration 4 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.198437487262027 - Root 9 not converged, maximum delta is 0.198437488690239 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.949024769744300 Change is 0.000000000000153 - Root 2 : 4.383736197996146 Change is 0.000000000000994 - Root 3 : 10.481107838661520 Change is -0.000000000000017 - Root 4 : 11.087571671998940 Change is 0.000000000000038 - Root 5 : 12.137750483647350 Change is 0.000000000000399 - Root 6 : 12.481836486033630 Change is 0.000000000000020 - Root 7 : 12.904937834586290 Change is 0.000000000000020 - Root 8 : 13.819354572172350 Change is -0.000000000092185 - Root 9 : 13.819354572179940 Change is -0.000000000094931 - Root 10 : 15.272213169615660 Change is 0.000000000000387 - Iteration 5 Dimension 56 NMult 54 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.007130000852186 - Root 9 not converged, maximum delta is 0.007129999876889 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.949024769744397 Change is -0.000000000000097 - Root 2 : 4.383736197995977 Change is -0.000000000000168 - Root 3 : 10.481107838661520 Change is 0.000000000000000 - Root 4 : 11.087571671998970 Change is 0.000000000000036 - Root 5 : 12.137750483647420 Change is 0.000000000000062 - Root 6 : 12.481836486033620 Change is -0.000000000000014 - Root 7 : 12.904937834586230 Change is -0.000000000000057 - Root 8 : 13.819354572128790 Change is -0.000000000043564 - Root 9 : 13.819354572136460 Change is -0.000000000043479 - Root 10 : 15.272213169615640 Change is -0.000000000000015 - Convergence on energies, max DE= 4.36D-11. + Root 1 : -1.717356087743445 Change is -0.000000149417980 + Root 2 : 6.810045649776878 Change is -0.000000090947696 + Root 3 : 10.528168258097750 Change is -0.000001286941419 + Root 4 : 11.198777740531050 Change is -0.000012401951828 + Root 5 : 12.186274123268160 Change is -0.000000417924179 + Root 6 : 12.968802354227900 Change is -0.000007149210115 + Root 7 : 12.987997829194560 Change is -0.000008684678091 + Root 8 : 13.861451437316270 Change is -0.000000316305687 + Root 9 : 13.861451437328300 Change is -0.000000316305808 + Root 10 : 15.321482650927750 Change is -0.000006833391847 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.099 Y2= 0.099 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.275 Y2= 0.275 X2-Y2-1= 1.11D-15 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0392 4.1583 0.4466 + 2 0.0000 0.0000 3.2460 10.5364 1.7579 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.3891 0.1514 0.0463 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.4408 0.1943 0.0618 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3199 0.1024 0.4236 + 2 0.0000 0.0000 -0.2343 0.0549 0.1463 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1453 0.0211 0.0307 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1314 0.0173 0.0241 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -22378,15 +22177,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4510 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0628 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9086 -0.9086 -0.6149 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.6588 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8719 -0.8719 -0.5708 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.5959 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 -0.0021 -0.0021 2.6750 0.0000 0.0000 0.0000 + 10 -0.0045 -0.0045 2.5702 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -22416,12 +22215,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6524 0.6524 0.4349 + 2 0.0000 0.0000 -0.7607 0.7607 0.5071 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0565 0.0565 0.0377 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0579 -0.0579 -0.0386 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -22429,72 +22228,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.9490 eV -420.42 nm f=-0.0000 =2.000 - 1A -> 2A -0.73478 - 1B -> 2B 0.73478 - 1A <- 2A 0.21944 - 1B <- 2B -0.21944 + Excited State 1: 3.000-?Sym -1.7174 eV -721.95 nm f=-0.0000 =2.000 + 1A -> 2A -0.70098 + 1B -> 2B 0.70098 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.04657391487 + Total Energy, E(CIS) = -1.00131092170 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.3837 eV 282.83 nm f=0.4466 =0.000 - 1A -> 2A 0.79593 - 1B -> 2B 0.79593 - 1A <- 2A -0.36697 - 1B <- 2B -0.36697 + Excited State 2: 1.000-?Sym 6.8100 eV 182.06 nm f=1.7579 =0.000 + 1A -> 2A 0.68127 + 1A -> 4A 0.18703 + 1B -> 2B 0.68127 + 1B -> 4B 0.18703 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.4811 eV 118.29 nm f=0.0000 =2.000 - 1A -> 3A -0.70352 - 1B -> 3B 0.70352 + Excited State 3: 3.000-?Sym 10.5282 eV 117.76 nm f=0.0000 =2.000 + 1A -> 3A -0.70345 + 1B -> 3B 0.70345 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.0876 eV 111.82 nm f=0.0000 =2.000 - 1A -> 2A -0.11079 - 1A -> 4A -0.69969 - 1B -> 2B 0.11079 - 1B -> 4B 0.69969 + Excited State 4: 3.000-?Sym 11.1988 eV 110.71 nm f=0.0000 =2.000 + 1A -> 4A -0.69937 + 1B -> 4B 0.69937 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.1378 eV 102.15 nm f=0.0000 =0.000 - 1A -> 3A 0.70675 - 1B -> 3B 0.70675 + Excited State 5: 1.000-?Sym 12.1863 eV 101.74 nm f=0.0000 =0.000 + 1A -> 3A 0.70608 + 1B -> 3B 0.70608 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.4818 eV 99.33 nm f=0.0463 =0.000 - 1A -> 4A -0.70684 - 1B -> 4B -0.70684 + Excited State 6: 3.000-?Sym 12.9688 eV 95.60 nm f=0.0000 =2.000 + 1A -> 5A 0.70413 + 1B -> 5B -0.70413 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.9049 eV 96.07 nm f=0.0000 =2.000 - 1A -> 5A 0.70451 - 1B -> 5B -0.70451 + Excited State 7: 1.000-?Sym 12.9880 eV 95.46 nm f=0.0618 =0.000 + 1A -> 2A 0.18641 + 1A -> 4A -0.68182 + 1B -> 2B 0.18641 + 1B -> 4B -0.68182 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.8194 eV 89.72 nm f=0.0000 =2.000 - 1A -> 6A 0.33245 - 1A -> 7A 0.62419 - 1B -> 6B -0.70669 + Excited State 8: 3.000-?Sym 13.8615 eV 89.45 nm f=0.0000 =2.000 + 1A -> 6A -0.51000 + 1A -> 7A -0.48929 + 1B -> 6B 0.66267 + 1B -> 7B -0.24570 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.8194 eV 89.72 nm f=0.0000 =2.000 - 1A -> 6A 0.62419 - 1A -> 7A -0.33245 - 1B -> 7B 0.70669 + Excited State 9: 3.000-?Sym 13.8615 eV 89.45 nm f=0.0000 =2.000 + 1A -> 6A -0.48929 + 1A -> 7A 0.51000 + 1B -> 6B -0.24570 + 1B -> 7B -0.66267 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.2722 eV 81.18 nm f=0.0000 =0.000 - 1A -> 5A 0.70663 - 1B -> 5B 0.70663 + Excited State 10: 1.000-?Sym 15.3215 eV 80.92 nm f=0.0000 =0.000 + 1A -> 5A 0.70607 + 1B -> 5B 0.70607 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 6.8 + Leave Link 914 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 39 4.629829 - Leave Link 108 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -22517,7 +22316,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826 - Leave Link 202 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -22531,7 +22330,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -22542,14 +22341,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -22566,7 +22365,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.971789400755066 - Leave Link 401 at Mon Jan 11 09:43:09 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:27 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -22666,7 +22465,7 @@ KE= 7.283363888496D-01 PE=-2.204614665695D+00 EE= 3.260580960158D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:11 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:03:28 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -22678,10 +22477,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12405490D+02 - Leave Link 801 at Mon Jan 11 09:43:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -22693,47 +22492,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.893916271968420 - Root 2 : 4.253577263049318 - Root 3 : 10.426748676543980 - Root 4 : 11.036246526673290 - Root 5 : 12.099025614256010 - Root 6 : 12.423916494640070 - Root 7 : 12.783358825429520 - Root 8 : 13.854387532523520 - Root 9 : 13.854387532534300 - Root 10 : 15.115559396564950 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.833497652407229 + Root 2 : 6.774455442569518 + Root 3 : 10.476145707424220 + Root 4 : 11.148622187926480 + Root 5 : 12.147786290748890 + Root 6 : 12.845115855605130 + Root 7 : 12.935596804852860 + Root 8 : 13.895943579240680 + Root 9 : 13.895943579265590 + Root 10 : 15.164995335885530 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001820101629219 - Root 5 not converged, maximum delta is 0.001183766144732 - Root 6 has converged. - Root 7 not converged, maximum delta is 0.002623288302718 - Root 8 not converged, maximum delta is 0.198478441141274 - Root 9 not converged, maximum delta is 0.198478441151834 - Root 10 not converged, maximum delta is 0.003270114247403 + Root 3 not converged, maximum delta is 0.001302745770022 + Root 4 not converged, maximum delta is 0.003284829023814 + Root 5 not converged, maximum delta is 0.001580947209880 + Root 6 not converged, maximum delta is 0.003380384198584 + Root 7 not converged, maximum delta is 0.004371140624116 + Root 8 not converged, maximum delta is 0.245467283225917 + Root 9 not converged, maximum delta is 0.245467075692913 + Root 10 not converged, maximum delta is 0.004097261757721 Excitation Energies [eV] at current iteration: - Root 1 : -2.893969604493253 Change is -0.000053332524833 - Root 2 : 4.253509550759901 Change is -0.000067712289417 - Root 3 : 10.426477571384350 Change is -0.000271105159625 - Root 4 : 11.035973985840410 Change is -0.000272540832879 - Root 5 : 12.098688666075520 Change is -0.000336948180487 - Root 6 : 12.423707950911510 Change is -0.000208543728557 - Root 7 : 12.781786156590520 Change is -0.001572668839004 - Root 8 : 13.854297052163300 Change is -0.000090480360220 - Root 9 : 13.854297052171390 Change is -0.000090480362918 - Root 10 : 15.113852195661680 Change is -0.001707200903273 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -1.833561788357525 Change is -0.000064135950295 + Root 2 : 6.774383547221224 Change is -0.000071895348294 + Root 3 : 10.475676140052510 Change is -0.000469567371705 + Root 4 : 11.147965167546660 Change is -0.000657020379823 + Root 5 : 12.147437592563680 Change is -0.000348698185205 + Root 6 : 12.843201363791790 Change is -0.001914491813336 + Root 7 : 12.934903814986510 Change is -0.000692989866353 + Root 8 : 13.895757451127580 Change is -0.000186128113100 + Root 9 : 13.895757451141990 Change is -0.000186128123601 + Root 10 : 15.162728590968800 Change is -0.002266744916735 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -22741,118 +22540,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.436010900131234 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.436010900188384 + Root 8 not converged, maximum delta is 0.002866243642850 + Root 9 not converged, maximum delta is 0.002866207261429 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.893965725327986 Change is 0.000003879165266 - Root 2 : 4.253509550760210 Change is 0.000000000000309 - Root 3 : 10.426477449616500 Change is -0.000000121767856 - Root 4 : 11.035973174641440 Change is -0.000000811198971 - Root 5 : 12.098688486115990 Change is -0.000000179959526 - Root 6 : 12.423707950911460 Change is -0.000000000000045 - Root 7 : 12.781784633151060 Change is -0.000001523439453 - Root 8 : 13.854296786832210 Change is -0.000000265339180 - Root 9 : 13.854296786836360 Change is -0.000000265326939 - Root 10 : 15.113851381946120 Change is -0.000000813715557 - Iteration 4 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.096015560528613 - Root 9 not converged, maximum delta is 0.096015560521360 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.893965725327717 Change is 0.000000000000270 - Root 2 : 4.253509550760016 Change is -0.000000000000193 - Root 3 : 10.426477449616500 Change is 0.000000000000000 - Root 4 : 11.035973174641450 Change is 0.000000000000014 - Root 5 : 12.098688486115460 Change is -0.000000000000536 - Root 6 : 12.423707950911470 Change is 0.000000000000006 - Root 7 : 12.781784633151020 Change is -0.000000000000045 - Root 8 : 13.854296759800260 Change is -0.000000027031950 - Root 9 : 13.854296759802400 Change is -0.000000027033956 - Root 10 : 15.113851381945700 Change is -0.000000000000420 - Iteration 5 Dimension 56 NMult 54 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.481665532647323 - Root 9 not converged, maximum delta is 0.481665532647259 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.893965725328044 Change is -0.000000000000327 - Root 2 : 4.253509550760095 Change is 0.000000000000078 - Root 3 : 10.426477449616550 Change is 0.000000000000056 - Root 4 : 11.035973174641440 Change is -0.000000000000014 - Root 5 : 12.098688486115460 Change is 0.000000000000008 - Root 6 : 12.423707950911440 Change is -0.000000000000027 - Root 7 : 12.781784633151040 Change is 0.000000000000020 - Root 8 : 13.854296759661480 Change is -0.000000000138779 - Root 9 : 13.854296759672310 Change is -0.000000000130090 - Root 10 : 15.113851381945680 Change is -0.000000000000021 + Root 1 : -1.833561928458877 Change is -0.000000140101352 + Root 2 : 6.774383546979605 Change is -0.000000000241619 + Root 3 : 10.475674801333900 Change is -0.000001338718616 + Root 4 : 11.147952430084830 Change is -0.000012737461832 + Root 5 : 12.147437285296310 Change is -0.000000307267376 + Root 6 : 12.843195765079260 Change is -0.000005598712530 + Root 7 : 12.934894761978180 Change is -0.000009053008322 + Root 8 : 13.895757088543960 Change is -0.000000362583617 + Root 9 : 13.895757088558390 Change is -0.000000362583605 + Root 10 : 15.162723359246890 Change is -0.000005231721908 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.114 Y2= 0.114 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.295 Y2= 0.295 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0438 4.1771 0.4353 + 2 0.0000 0.0000 3.3065 10.9327 1.8145 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4072 0.1658 0.0505 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.4485 0.2011 0.0637 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3106 0.0965 0.4115 + 2 0.0000 0.0000 -0.2264 0.0512 0.1372 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1513 0.0229 0.0334 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1373 0.0188 0.0264 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -22871,15 +22620,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4381 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0480 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.9025 -0.9025 -0.5816 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.7004 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8659 -0.8659 -0.5418 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.6355 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0196 0.0196 2.7192 0.0000 0.0000 0.0000 + 10 0.0168 0.0168 2.6119 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -22909,12 +22658,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6348 0.6348 0.4232 + 2 0.0000 0.0000 -0.7484 0.7484 0.4990 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0616 0.0616 0.0411 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0616 -0.0616 -0.0410 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -22922,74 +22671,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.8940 eV -428.42 nm f=-0.0000 =2.000 - 1A -> 2A -0.74008 - 1B -> 2B 0.74008 - 1A <- 2A 0.23572 - 1B <- 2B -0.23572 + Excited State 1: 3.000-?Sym -1.8336 eV -676.19 nm f=-0.0000 =2.000 + 1A -> 2A -0.70118 + 1B -> 2B 0.70118 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.04058077157 + Total Energy, E(CIS) = -1.00161164739 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.2535 eV 291.49 nm f=0.4353 =0.000 - 1A -> 2A 0.80223 - 1B -> 2B 0.80223 - 1A <- 2A -0.38024 - 1B <- 2B -0.38024 + Excited State 2: 1.000-?Sym 6.7744 eV 183.02 nm f=1.8145 =0.000 + 1A -> 2A 0.68085 + 1A -> 4A -0.18846 + 1B -> 2B 0.68085 + 1B -> 4B -0.18846 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.4265 eV 118.91 nm f=0.0000 =2.000 - 1A -> 3A -0.70228 - 1B -> 3B 0.70228 + Excited State 3: 3.000-?Sym 10.4757 eV 118.35 nm f=0.0000 =2.000 + 1A -> 3A -0.70232 + 1B -> 3B 0.70232 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 11.0360 eV 112.35 nm f=0.0000 =2.000 - 1A -> 2A -0.10952 - 1A -> 4A 0.69999 - 1B -> 2B 0.10952 - 1B -> 4B -0.69999 + Excited State 4: 3.000-?Sym 11.1480 eV 111.22 nm f=0.0000 =2.000 + 1A -> 4A 0.69958 + 1B -> 4B -0.69958 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.0987 eV 102.48 nm f=0.0000 =0.000 - 1A -> 3A 0.70669 - 1B -> 3B 0.70669 + Excited State 5: 1.000-?Sym 12.1474 eV 102.07 nm f=0.0000 =0.000 + 1A -> 3A 0.70605 + 1B -> 3B 0.70605 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.4237 eV 99.80 nm f=0.0505 =0.000 - 1A -> 4A 0.70693 - 1B -> 4B 0.70693 + Excited State 6: 3.000-?Sym 12.8432 eV 96.54 nm f=0.0000 =2.000 + 1A -> 5A 0.70316 + 1B -> 5B -0.70316 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.7818 eV 97.00 nm f=0.0000 =2.000 - 1A -> 5A 0.70339 - 1B -> 5B -0.70339 + Excited State 7: 1.000-?Sym 12.9349 eV 95.85 nm f=0.0637 =0.000 + 1A -> 2A 0.18778 + 1A -> 4A 0.68141 + 1B -> 2B 0.18778 + 1B -> 4B 0.68141 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.8543 eV 89.49 nm f=0.0000 =2.000 - 1A -> 6A 0.60105 - 1A -> 7A -0.37264 - 1B -> 6B 0.27545 - 1B -> 7B -0.65135 + Excited State 8: 3.000-?Sym 13.8958 eV 89.22 nm f=0.0000 =2.000 + 1A -> 6A -0.57727 + 1A -> 7A 0.40775 + 1B -> 6B -0.31381 + 1B -> 7B 0.63326 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.8543 eV 89.49 nm f=0.0000 =2.000 - 1A -> 6A -0.37264 - 1A -> 7A -0.60105 - 1B -> 6B 0.65135 - 1B -> 7B 0.27545 + Excited State 9: 3.000-?Sym 13.8958 eV 89.22 nm f=0.0000 =2.000 + 1A -> 6A 0.40775 + 1A -> 7A 0.57727 + 1B -> 6B -0.63326 + 1B -> 7B -0.31381 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.1139 eV 82.03 nm f=0.0000 =0.000 - 1A -> 5A 0.70659 - 1B -> 5B 0.70659 + Excited State 10: 1.000-?Sym 15.1627 eV 81.77 nm f=0.0000 =0.000 + 1A -> 5A 0.70604 + 1B -> 5B 0.70604 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 6.7 + Leave Link 914 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 40 4.724315 - Leave Link 108 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -23012,7 +22759,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 160.4656321 160.4656321 - Leave Link 202 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -23026,7 +22773,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:43:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -23037,14 +22784,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -23061,7 +22808,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.969060467112377 - Leave Link 401 at Mon Jan 11 09:43:19 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:33 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -23149,7 +22896,7 @@ KE= 7.296746670525D-01 PE=-2.194040120303D+00 EE= 3.222551080737D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:20 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:03:34 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -23161,10 +22908,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12417323D+02 - Leave Link 801 at Mon Jan 11 09:43:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:34 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -23176,47 +22923,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.837431668294752 - Root 2 : 4.127599571075357 - Root 3 : 10.367745429280080 - Root 4 : 10.988139176983170 - Root 5 : 12.059699102611870 - Root 6 : 12.370485538297700 - Root 7 : 12.678904622278170 - Root 8 : 13.890251001476750 - Root 9 : 13.890251001487510 - Root 10 : 14.969615395322910 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -1.943321625330266 + Root 2 : 6.742863690700220 + Root 3 : 10.419435166762950 + Root 4 : 11.101354011007780 + Root 5 : 12.109009780310060 + Root 6 : 12.738101538308260 + Root 7 : 12.887320585418110 + Root 8 : 13.931239073781850 + Root 9 : 13.931239073794030 + Root 10 : 15.018213315552600 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001649755712548 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001047278667332 - Root 7 not converged, maximum delta is 0.002364240727986 - Root 8 not converged, maximum delta is 0.240970042258857 - Root 9 not converged, maximum delta is 0.240970042258294 - Root 10 not converged, maximum delta is 0.002875756370157 + Root 3 not converged, maximum delta is 0.001162962529734 + Root 4 not converged, maximum delta is 0.003361477069584 + Root 5 not converged, maximum delta is 0.001514906081149 + Root 6 not converged, maximum delta is 0.003594398707051 + Root 7 not converged, maximum delta is 0.004428580375300 + Root 8 not converged, maximum delta is 0.153787189257994 + Root 9 not converged, maximum delta is 0.153787274790855 + Root 10 not converged, maximum delta is 0.003884860408120 Excitation Energies [eV] at current iteration: - Root 1 : -2.837483786220905 Change is -0.000052117926153 - Root 2 : 4.127536700687656 Change is -0.000062870387701 - Root 3 : 10.367535940505210 Change is -0.000209488774867 - Root 4 : 10.987903468011150 Change is -0.000235708972021 - Root 5 : 12.059504181407510 Change is -0.000194921204364 - Root 6 : 12.370245775505400 Change is -0.000239762792302 - Root 7 : 12.677629504251060 Change is -0.001275118027110 - Root 8 : 13.890154231611200 Change is -0.000096769865544 - Root 9 : 13.890154231619680 Change is -0.000096769867828 - Root 10 : 14.968159433107310 Change is -0.001455962215599 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -1.943383681589407 Change is -0.000062056259140 + Root 2 : 6.742730361265250 Change is -0.000133329434970 + Root 3 : 10.418998320337120 Change is -0.000436846425825 + Root 4 : 11.100712456948500 Change is -0.000641554059282 + Root 5 : 12.108680841139800 Change is -0.000328939170260 + Root 6 : 12.736370164020570 Change is -0.001731374287689 + Root 7 : 12.886629105372570 Change is -0.000691480045543 + Root 8 : 13.931045486600840 Change is -0.000193587181019 + Root 9 : 13.931045486614860 Change is -0.000193587179164 + Root 10 : 15.016417856344930 Change is -0.001795459207669 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -23224,68 +22971,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.277262133331673 - Root 9 not converged, maximum delta is 0.277262133332624 + Root 8 not converged, maximum delta is 0.017622418340882 + Root 9 not converged, maximum delta is 0.017622411098053 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.837480627160240 Change is 0.000003159060666 - Root 2 : 4.127536698071041 Change is -0.000000002616615 - Root 3 : 10.367535916606780 Change is -0.000000023898430 - Root 4 : 10.987902732198640 Change is -0.000000735812510 - Root 5 : 12.059504098566000 Change is -0.000000082841506 - Root 6 : 12.370245477995660 Change is -0.000000297509745 - Root 7 : 12.677628671019280 Change is -0.000000833231780 - Root 8 : 13.890153953601230 Change is -0.000000278009976 - Root 9 : 13.890153953612070 Change is -0.000000278007607 - Root 10 : 14.968158388072210 Change is -0.000001045035100 + Root 1 : -1.943383810777465 Change is -0.000000129188059 + Root 2 : 6.742730287309886 Change is -0.000000073955365 + Root 3 : 10.418996902193600 Change is -0.000001418143520 + Root 4 : 11.100699432069520 Change is -0.000013024878986 + Root 5 : 12.108680605465480 Change is -0.000000235674319 + Root 6 : 12.736365875248220 Change is -0.000004288772354 + Root 7 : 12.886620591904180 Change is -0.000008513468389 + Root 8 : 13.931045086934660 Change is -0.000000399666170 + Root 9 : 13.931045086948160 Change is -0.000000399666708 + Root 10 : 15.016415463951340 Change is -0.000002392393587 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.130 Y2= 0.130 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.316 Y2= 0.316 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0477 4.1930 0.4240 + 2 0.0000 0.0000 3.3669 11.3361 1.8727 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4243 0.1800 0.0546 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.4573 0.2092 0.0660 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3014 0.0909 0.3994 + 2 0.0000 0.0000 -0.2186 0.0478 0.1285 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1568 0.0246 0.0361 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1427 0.0204 0.0287 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -23304,15 +23051,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4241 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0326 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8954 -0.8954 -0.5431 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.7408 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8590 -0.8590 -0.5079 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.6744 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0418 0.0418 2.7664 0.0000 0.0000 0.0000 + 10 0.0385 0.0385 2.6567 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -23342,12 +23089,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.6172 0.6172 0.4115 + 2 0.0000 0.0000 -0.7359 0.7359 0.4906 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0665 0.0665 0.0444 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0653 -0.0653 -0.0435 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -23355,74 +23102,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.8375 eV -436.95 nm f=-0.0000 =2.000 - 1A -> 2A -0.74560 - 1B -> 2B 0.74560 - 1A <- 2A 0.25178 - 1B <- 2B -0.25178 + Excited State 1: 3.000-?Sym -1.9434 eV -637.98 nm f=-0.0000 =2.000 + 1A -> 2A -0.70135 + 1B -> 2B 0.70135 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.03471496062 + Total Energy, E(CIS) = -1.00185750578 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.1275 eV 300.38 nm f=0.4240 =0.000 - 1A -> 2A 0.80874 - 1B -> 2B 0.80874 - 1A <- 2A -0.39364 - 1B <- 2B -0.39364 + Excited State 2: 1.000-?Sym 6.7427 eV 183.88 nm f=1.8727 =0.000 + 1A -> 2A 0.68041 + 1A -> 4A -0.18991 + 1B -> 2B 0.68041 + 1B -> 4B -0.18991 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.3675 eV 119.59 nm f=0.0000 =2.000 - 1A -> 3A -0.70086 - 1B -> 3B 0.70086 + Excited State 3: 3.000-?Sym 10.4190 eV 119.00 nm f=0.0000 =2.000 + 1A -> 3A -0.70101 + 1B -> 3B 0.70101 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.9879 eV 112.84 nm f=0.0000 =2.000 - 1A -> 2A -0.10835 - 1A -> 4A 0.70028 - 1B -> 2B 0.10835 - 1B -> 4B -0.70028 + Excited State 4: 3.000-?Sym 11.1007 eV 111.69 nm f=0.0000 =2.000 + 1A -> 4A 0.69978 + 1B -> 4B -0.69978 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.0595 eV 102.81 nm f=0.0000 =0.000 - 1A -> 3A 0.70663 - 1B -> 3B 0.70663 + Excited State 5: 1.000-?Sym 12.1087 eV 102.39 nm f=0.0000 =0.000 + 1A -> 3A 0.70600 + 1B -> 3B 0.70600 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.3702 eV 100.23 nm f=0.0546 =0.000 - 1A -> 4A 0.70702 - 1B -> 4B 0.70702 + Excited State 6: 3.000-?Sym 12.7364 eV 97.35 nm f=0.0000 =2.000 + 1A -> 5A 0.70198 + 1B -> 5B -0.70198 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.6776 eV 97.80 nm f=0.0000 =2.000 - 1A -> 5A 0.70207 - 1B -> 5B -0.70207 + Excited State 7: 1.000-?Sym 12.8866 eV 96.21 nm f=0.0660 =0.000 + 1A -> 2A 0.18917 + 1A -> 4A 0.68100 + 1B -> 2B 0.18917 + 1B -> 4B 0.68100 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.8902 eV 89.26 nm f=0.0000 =2.000 - 1A -> 6A 0.30247 - 1A -> 7A 0.63924 - 1B -> 6B -0.67906 - 1B -> 7B 0.19746 + Excited State 8: 3.000-?Sym 13.9310 eV 89.00 nm f=0.0000 =2.000 + 1A -> 6A -0.32324 + 1A -> 7A -0.62850 + 1B -> 6B 0.68480 + 1B -> 7B -0.17479 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.8902 eV 89.26 nm f=0.0000 =2.000 - 1A -> 6A -0.63924 - 1A -> 7A 0.30247 - 1B -> 6B 0.19746 - 1B -> 7B 0.67906 + Excited State 9: 3.000-?Sym 13.9310 eV 89.00 nm f=0.0000 =2.000 + 1A -> 6A 0.62850 + 1A -> 7A -0.32324 + 1B -> 6B -0.17479 + 1B -> 7B -0.68480 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.9682 eV 82.83 nm f=0.0000 =0.000 - 1A -> 5A 0.70652 - 1B -> 5B 0.70652 + Excited State 10: 1.000-?Sym 15.0164 eV 82.57 nm f=0.0000 =0.000 + 1A -> 5A 0.70599 + 1B -> 5B 0.70599 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 5.4 + Leave Link 914 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 3.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 41 4.818802 - Leave Link 108 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -23445,7 +23190,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 154.2345560 154.2345560 - Leave Link 202 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -23459,7 +23204,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -23470,14 +23215,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:43:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -23494,7 +23239,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.966485804916618 - Leave Link 401 at Mon Jan 11 09:43:27 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -23606,7 +23351,7 @@ KE= 7.311563654762D-01 PE=-2.184095019858D+00 EE= 3.185964428381D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:28 2021, MaxMem= 33554432 cpu: 1.1 + Leave Link 502 at Wed Jan 20 17:03:40 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -23618,10 +23363,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12421748D+02 - Leave Link 801 at Mon Jan 11 09:43:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:40 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -23633,47 +23378,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.779891139189513 - Root 2 : 4.005683256803901 - Root 3 : 10.304515142493730 - Root 4 : 10.943335730165530 - Root 5 : 12.020007594549750 - Root 6 : 12.321358107767510 - Root 7 : 12.594218265005910 - Root 8 : 13.926584542071610 - Root 9 : 13.926584542084280 - Root 10 : 14.838107679476050 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.047159979943332 + Root 2 : 6.714900718090925 + Root 3 : 10.358502615929070 + Root 4 : 11.057430010995320 + Root 5 : 12.069986589805640 + Root 6 : 12.650725947137210 + Root 7 : 12.843544539066840 + Root 8 : 13.967060643807710 + Root 9 : 13.967060643828030 + Root 10 : 14.886135904601400 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001471455724494 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001035314137779 - Root 7 not converged, maximum delta is 0.002016492714422 - Root 8 not converged, maximum delta is 0.298053181638479 - Root 9 not converged, maximum delta is 0.298053181628934 - Root 10 not converged, maximum delta is 0.002545693979432 + Root 3 not converged, maximum delta is 0.001006099040162 + Root 4 not converged, maximum delta is 0.003414881688751 + Root 5 not converged, maximum delta is 0.001402763082634 + Root 6 not converged, maximum delta is 0.003748890844443 + Root 7 not converged, maximum delta is 0.004509737233494 + Root 8 not converged, maximum delta is 0.152408820100189 + Root 9 not converged, maximum delta is 0.152408829490589 + Root 10 not converged, maximum delta is 0.003977463778548 Excitation Energies [eV] at current iteration: - Root 1 : -2.779940649750118 Change is -0.000049510560605 - Root 2 : 4.005621334247070 Change is -0.000061922556831 - Root 3 : 10.304376075684460 Change is -0.000139066809267 - Root 4 : 10.943128733135840 Change is -0.000206997029687 - Root 5 : 12.019873196930560 Change is -0.000134397619187 - Root 6 : 12.321108270141760 Change is -0.000249837625747 - Root 7 : 12.593178181594220 Change is -0.001040083411689 - Root 8 : 13.926471322325360 Change is -0.000113219746252 - Root 9 : 13.926471322333810 Change is -0.000113219750473 - Root 10 : 14.836941981420950 Change is -0.001165698055105 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -2.047219524110680 Change is -0.000059544167348 + Root 2 : 6.714770761984200 Change is -0.000129956106725 + Root 3 : 10.358147516275030 Change is -0.000355099654048 + Root 4 : 11.056797624584890 Change is -0.000632386410435 + Root 5 : 12.069676164019850 Change is -0.000310425785794 + Root 6 : 12.649122922201260 Change is -0.001603024935945 + Root 7 : 12.842847675412870 Change is -0.000696863653969 + Root 8 : 13.966856861335260 Change is -0.000203782472443 + Root 9 : 13.966856861346990 Change is -0.000203782481035 + Root 10 : 14.884375255691640 Change is -0.001760648909759 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -23681,21 +23426,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.143679457446665 - Root 9 not converged, maximum delta is 0.143679457452590 + Root 8 not converged, maximum delta is 0.036323967379145 + Root 9 not converged, maximum delta is 0.036323966006140 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.779938153355507 Change is 0.000002496394611 - Root 2 : 4.005621331007940 Change is -0.000000003239130 - Root 3 : 10.304376013711630 Change is -0.000000061972832 - Root 4 : 10.943128100186060 Change is -0.000000632949785 - Root 5 : 12.019873159898800 Change is -0.000000037031755 - Root 6 : 12.321107908096410 Change is -0.000000362045352 - Root 7 : 12.593177445997200 Change is -0.000000735597019 - Root 8 : 13.926471031332660 Change is -0.000000290992703 - Root 9 : 13.926471031336410 Change is -0.000000290997392 - Root 10 : 14.836941382817760 Change is -0.000000598603184 - Iteration 4 Dimension 54 NMult 52 NNew 2 + Root 1 : -2.047219640716330 Change is -0.000000116605650 + Root 2 : 6.714770701304737 Change is -0.000000060679464 + Root 3 : 10.358146170750540 Change is -0.000001345524489 + Root 4 : 11.056784252430530 Change is -0.000013372154356 + Root 5 : 12.069675934350630 Change is -0.000000229669216 + Root 6 : 12.649119531930970 Change is -0.000003390270293 + Root 7 : 12.842838923427370 Change is -0.000008751985499 + Root 8 : 13.966856429302660 Change is -0.000000432032602 + Root 9 : 13.966856429315260 Change is -0.000000432031732 + Root 10 : 14.884373800232080 Change is -0.000001455459559 + Iteration 4 Dimension 30 NMult 28 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -23705,68 +23450,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.011620367332734 - Root 9 not converged, maximum delta is 0.011620367329369 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.779938153355626 Change is -0.000000000000118 - Root 2 : 4.005621331007940 Change is 0.000000000000000 - Root 3 : 10.304376013711580 Change is -0.000000000000041 - Root 4 : 10.943128100185970 Change is -0.000000000000091 - Root 5 : 12.019873159896780 Change is -0.000000000002024 - Root 6 : 12.321107908096350 Change is -0.000000000000060 - Root 7 : 12.593177445997240 Change is 0.000000000000033 - Root 8 : 13.926471027632590 Change is -0.000000003700065 - Root 9 : 13.926471027636900 Change is -0.000000003699512 - Root 10 : 14.836941382817040 Change is -0.000000000000725 + Root 1 : -2.047219640716333 Change is -0.000000000000003 + Root 2 : 6.714770701304749 Change is 0.000000000000012 + Root 3 : 10.358146170750550 Change is 0.000000000000018 + Root 4 : 11.056784252430570 Change is 0.000000000000042 + Root 5 : 12.069675934350540 Change is -0.000000000000097 + Root 6 : 12.649119531930940 Change is -0.000000000000024 + Root 7 : 12.842838923427410 Change is 0.000000000000042 + Root 8 : 13.966856429043870 Change is -0.000000000258797 + Root 9 : 13.966856429056840 Change is -0.000000000258422 + Root 10 : 14.884373800232010 Change is -0.000000000000066 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.146 Y2= 0.146 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.337 Y2= 0.337 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0509 4.2060 0.4128 + 2 0.0000 0.0000 3.4273 11.7465 1.9324 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4404 0.1939 0.0585 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.4674 0.2185 0.0688 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2924 0.0855 0.3872 + 2 0.0000 0.0000 -0.2110 0.0445 0.1203 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1619 0.0262 0.0386 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1478 0.0219 0.0309 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -23785,15 +23530,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.4091 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0167 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8874 -0.8874 -0.4985 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.7801 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8512 -0.8512 -0.4682 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.7124 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0646 0.0646 2.8166 0.0000 0.0000 0.0000 + 10 0.0607 0.0607 2.7047 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -23823,12 +23568,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5997 0.5997 0.3998 + 2 0.0000 0.0000 -0.7231 0.7231 0.4821 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0713 0.0713 0.0475 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0691 -0.0691 -0.0461 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -23836,74 +23581,68 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.7799 eV -446.00 nm f=-0.0000 =2.000 - 1A -> 2A -0.75135 - 1B -> 2B 0.75135 - 1A <- 2A 0.26767 - 1B <- 2B -0.26767 + Excited State 1: 3.000-?Sym -2.0472 eV -605.62 nm f=-0.0000 =2.000 + 1A -> 2A -0.70151 + 1B -> 2B 0.70151 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.02898258937 + Total Energy, E(CIS) = -1.00205567832 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 4.0056 eV 309.53 nm f=0.4128 =0.000 - 1A -> 2A 0.81548 - 1B -> 2B 0.81548 - 1A <- 2A -0.40716 - 1B <- 2B -0.40716 + Excited State 2: 1.000-?Sym 6.7148 eV 184.64 nm f=1.9324 =0.000 + 1A -> 2A 0.67997 + 1A -> 4A -0.19138 + 1B -> 2B 0.67997 + 1B -> 4B -0.19138 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.3044 eV 120.32 nm f=0.0000 =2.000 - 1A -> 3A -0.69936 - 1B -> 3B 0.69936 + Excited State 3: 3.000-?Sym 10.3581 eV 119.70 nm f=0.0000 =2.000 + 1A -> 3A -0.69958 + 1B -> 3B 0.69958 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.9431 eV 113.30 nm f=0.0000 =2.000 - 1A -> 2A -0.10728 - 1A -> 4A 0.70055 - 1B -> 2B 0.10728 - 1B -> 4B -0.70055 + Excited State 4: 3.000-?Sym 11.0568 eV 112.13 nm f=0.0000 =2.000 + 1A -> 4A 0.69996 + 1B -> 4B -0.69996 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 12.0199 eV 103.15 nm f=0.0000 =0.000 - 1A -> 3A 0.70655 - 1B -> 3B 0.70655 + Excited State 5: 1.000-?Sym 12.0697 eV 102.72 nm f=0.0000 =0.000 + 1A -> 3A 0.70593 + 1B -> 3B 0.70593 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.3211 eV 100.63 nm f=0.0585 =0.000 - 1A -> 4A 0.70710 - 1B -> 4B 0.70710 + Excited State 6: 3.000-?Sym 12.6491 eV 98.02 nm f=0.0000 =2.000 + 1A -> 5A 0.70068 + 1B -> 5B -0.70068 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.5932 eV 98.45 nm f=0.0000 =2.000 - 1A -> 5A 0.70063 - 1B -> 5B -0.70063 + Excited State 7: 1.000-?Sym 12.8428 eV 96.54 nm f=0.0688 =0.000 + 1A -> 2A 0.19057 + 1A -> 4A 0.68057 + 1B -> 2B 0.19057 + 1B -> 4B 0.68057 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.9265 eV 89.03 nm f=0.0000 =2.000 - 1A -> 6A 0.59126 - 1A -> 7A -0.38796 - 1B -> 6B 0.37626 - 1B -> 7B -0.59878 + Excited State 8: 3.000-?Sym 13.9669 eV 88.77 nm f=0.0000 =2.000 + 1A -> 6A -0.70673 + 1B -> 7B 0.70648 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.9265 eV 89.03 nm f=0.0000 =2.000 - 1A -> 6A -0.38796 - 1A -> 7A -0.59126 - 1B -> 6B 0.59878 - 1B -> 7B 0.37626 + Excited State 9: 3.000-?Sym 13.9669 eV 88.77 nm f=0.0000 =2.000 + 1A -> 7A 0.70673 + 1B -> 6B -0.70648 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.8369 eV 83.56 nm f=0.0000 =0.000 - 1A -> 5A 0.70644 - 1B -> 5B 0.70644 + Excited State 10: 1.000-?Sym 14.8844 eV 83.30 nm f=0.0000 =0.000 + 1A -> 5A 0.70593 + 1B -> 5B 0.70593 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 5.9 + Leave Link 914 at Wed Jan 20 17:03:44 2021, MaxMem= 33554432 cpu: 4.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 42 4.913288 - Leave Link 108 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -23926,7 +23665,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 148.3594971 148.3594971 - Leave Link 202 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -23940,7 +23679,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -23951,14 +23690,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:43:34 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:43:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -23975,7 +23714,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.964058148981165 - Leave Link 401 at Mon Jan 11 09:43:35 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -24063,7 +23802,7 @@ KE= 7.327624829083D-01 PE=-2.174737778344D+00 EE= 3.150765038344D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:36 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:03:46 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -24075,10 +23814,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12419405D+02 - Leave Link 801 at Mon Jan 11 09:43:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -24090,48 +23829,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Excitation Energies [eV] at current iteration: - Root 1 : -2.721612826418915 - Root 2 : 3.887638900220715 - Root 3 : 10.237451553617660 - Root 4 : 10.901578064547220 - Root 5 : 11.979400570893080 - Root 6 : 12.276178097565030 - Root 7 : 12.529708865298880 - Root 8 : 13.962985779480030 - Root 9 : 13.962985779493550 - Root 10 : 14.722913333389830 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - DSYEVD-2 returned Info= 81 IAlg= 4 N= 40 NDim= 40 NE2= 607168 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001301068115653 - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001668329882311 - Root 8 not converged, maximum delta is 0.019416112149259 - Root 9 not converged, maximum delta is 0.019416112149004 - Root 10 not converged, maximum delta is 0.002220972067425 - Excitation Energies [eV] at current iteration: - Root 1 : -2.721658180802530 Change is -0.000045354383614 - Root 2 : 3.887578640314597 Change is -0.000060259906118 - Root 3 : 10.237256778045610 Change is -0.000194775572049 - Root 4 : 10.901389825526930 Change is -0.000188239020286 - Root 5 : 11.979304992737280 Change is -0.000095578155797 - Root 6 : 12.275931938858970 Change is -0.000246158706066 - Root 7 : 12.528867158669260 Change is -0.000841706629627 - Root 8 : 13.962829637939850 Change is -0.000156141540181 - Root 9 : 13.962829637953390 Change is -0.000156141540163 - Root 10 : 14.722016114962700 Change is -0.000897218427128 - Iteration 3 Dimension 50 NMult 40 NNew 10 + Iteration 1 Dimension 10 NMult 0 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. + Excitation Energies [eV] at current iteration: + Root 1 : -2.145387970906830 + Root 2 : 6.690333906153404 + Root 3 : 10.293619641708530 + Root 4 : 11.016589481021800 + Root 5 : 12.030225381787280 + Root 6 : 12.583540878666350 + Root 7 : 12.803910209945720 + Root 8 : 14.002950469361860 + Root 9 : 14.002950469397340 + Root 10 : 14.769924513994330 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 not converged, maximum delta is 0.001051524803526 + Root 4 not converged, maximum delta is 0.003452684346322 + Root 5 not converged, maximum delta is 0.001258085740595 + Root 6 not converged, maximum delta is 0.003849878345130 + Root 7 not converged, maximum delta is 0.004573521421714 + Root 8 not converged, maximum delta is 0.157216718326863 + Root 9 not converged, maximum delta is 0.157216721546652 + Root 10 not converged, maximum delta is 0.003854397238579 + Excitation Energies [eV] at current iteration: + Root 1 : -2.145444135133997 Change is -0.000056164227167 + Root 2 : 6.690205522483501 Change is -0.000128383669903 + Root 3 : 10.293291341883270 Change is -0.000328299825263 + Root 4 : 11.015958943934880 Change is -0.000630537086913 + Root 5 : 12.029922262687850 Change is -0.000303119099425 + Root 6 : 12.582003927631830 Change is -0.001536951034530 + Root 7 : 12.803198303839730 Change is -0.000711906106001 + Root 8 : 14.002768642657670 Change is -0.000181826704188 + Root 9 : 14.002768642669640 Change is -0.000181826727698 + Root 10 : 14.768427804063930 Change is -0.001496709930396 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -24139,68 +23877,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.491523782652782 - Root 9 not converged, maximum delta is 0.491523782653881 + Root 8 not converged, maximum delta is 0.001892654288503 + Root 9 not converged, maximum delta is 0.001892653584261 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.721656020839604 Change is 0.000002159962926 - Root 2 : 3.887578640314513 Change is -0.000000000000085 - Root 3 : 10.237256753031620 Change is -0.000000025013985 - Root 4 : 10.901389308886330 Change is -0.000000516640601 - Root 5 : 11.979304972796500 Change is -0.000000019940787 - Root 6 : 12.275931938858920 Change is -0.000000000000047 - Root 7 : 12.528866426137720 Change is -0.000000732531532 - Root 8 : 13.962829325729970 Change is -0.000000312209874 - Root 9 : 13.962829325731710 Change is -0.000000312221678 - Root 10 : 14.722015658467150 Change is -0.000000456495548 + Root 1 : -2.145444238123024 Change is -0.000000102989027 + Root 2 : 6.690205473558527 Change is -0.000000048924974 + Root 3 : 10.293289924121480 Change is -0.000001417761789 + Root 4 : 11.015945057475110 Change is -0.000013886459771 + Root 5 : 12.029921997221360 Change is -0.000000265466491 + Root 6 : 12.582001273998910 Change is -0.000002653632912 + Root 7 : 12.803188887723040 Change is -0.000009416116687 + Root 8 : 14.002768202157270 Change is -0.000000440500403 + Root 9 : 14.002768202169060 Change is -0.000000440500584 + Root 10 : 14.768426892966960 Change is -0.000000911096976 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.163 Y2= 0.163 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.360 Y2= 0.360 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.010 Y2= 0.010 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0534 4.2163 0.4016 + 2 0.0000 0.0000 3.4876 12.1636 1.9937 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4554 0.2074 0.0624 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.4788 0.2292 0.0719 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2835 0.0804 0.3752 + 2 0.0000 0.0000 -0.2036 0.0414 0.1124 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1665 0.0277 0.0410 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1526 0.0233 0.0330 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -24219,15 +23957,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3932 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -1.0002 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8785 -0.8785 -0.4474 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.8180 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8423 -0.8423 -0.4221 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.7496 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.0878 0.0878 2.8697 0.0000 0.0000 0.0000 + 10 0.0833 0.0833 2.7557 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -24257,12 +23995,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5822 0.5822 0.3882 + 2 0.0000 0.0000 -0.7100 0.7100 0.4733 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0758 0.0758 0.0506 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0730 -0.0730 -0.0487 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -24270,78 +24008,76 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.7217 eV -455.55 nm f=-0.0000 =2.000 - 1A -> 2A -0.75732 - 1B -> 2B 0.75732 - 1A <- 2A 0.28340 - 1B <- 2B -0.28340 + Excited State 1: 3.000-?Sym -2.1454 eV -577.90 nm f=-0.0000 =2.000 + 1A -> 2A -0.70166 + 1B -> 2B 0.70166 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.02338811872 + Total Energy, E(CIS) = -1.00221272442 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.8876 eV 318.92 nm f=0.4016 =0.000 - 1A -> 2A 0.82244 - 1B -> 2B 0.82244 - 1A <- 2A -0.42081 - 1B <- 2B -0.42081 + Excited State 2: 1.000-?Sym 6.6902 eV 185.32 nm f=1.9937 =0.000 + 1A -> 2A 0.67951 + 1A -> 4A -0.19287 + 1B -> 2B 0.67951 + 1B -> 4B -0.19287 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.2373 eV 121.11 nm f=0.0000 =2.000 - 1A -> 3A -0.69792 - 1A -> 5A -0.10684 - 1B -> 3B 0.69792 - 1B -> 5B 0.10684 + Excited State 3: 3.000-?Sym 10.2933 eV 120.45 nm f=0.0000 =2.000 + 1A -> 3A -0.69819 + 1A -> 5A -0.10082 + 1B -> 3B 0.69819 + 1B -> 5B 0.10082 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.9014 eV 113.73 nm f=0.0000 =2.000 - 1A -> 2A -0.10631 - 1A -> 4A 0.70080 - 1B -> 2B 0.10631 - 1B -> 4B -0.70080 + Excited State 4: 3.000-?Sym 11.0159 eV 112.55 nm f=0.0000 =2.000 + 1A -> 4A 0.70012 + 1B -> 4B -0.70012 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.9793 eV 103.50 nm f=0.0000 =0.000 - 1A -> 3A 0.70645 - 1B -> 3B 0.70645 + Excited State 5: 1.000-?Sym 12.0299 eV 103.06 nm f=0.0000 =0.000 + 1A -> 3A 0.70584 + 1B -> 3B 0.70584 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.2759 eV 101.00 nm f=0.0624 =0.000 - 1A -> 4A 0.70718 - 1B -> 4B 0.70718 + Excited State 6: 3.000-?Sym 12.5820 eV 98.54 nm f=0.0000 =2.000 + 1A -> 3A -0.10183 + 1A -> 5A 0.69939 + 1B -> 3B 0.10183 + 1B -> 5B -0.69939 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.5289 eV 98.96 nm f=0.0000 =2.000 - 1A -> 3A -0.10737 - 1A -> 5A 0.69923 - 1B -> 3B 0.10737 - 1B -> 5B -0.69923 + Excited State 7: 1.000-?Sym 12.8032 eV 96.84 nm f=0.0719 =0.000 + 1A -> 2A 0.19200 + 1A -> 4A 0.68013 + 1B -> 2B 0.19200 + 1B -> 4B 0.68013 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.9628 eV 88.80 nm f=0.0000 =2.000 - 1A -> 6A -0.33961 - 1A -> 7A -0.62029 - 1B -> 6B 0.33957 - 1B -> 7B 0.62031 + Excited State 8: 3.000-?Sym 14.0028 eV 88.54 nm f=0.0000 =2.000 + 1A -> 6A 0.13966 + 1A -> 7A -0.69281 + 1B -> 6B -0.13970 + 1B -> 7B 0.69280 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.9628 eV 88.80 nm f=0.0000 =2.000 - 1A -> 6A -0.62029 - 1A -> 7A 0.33961 - 1B -> 6B 0.62031 - 1B -> 7B -0.33957 + Excited State 9: 3.000-?Sym 14.0028 eV 88.54 nm f=0.0000 =2.000 + 1A -> 6A 0.69281 + 1A -> 7A 0.13966 + 1B -> 6B -0.69280 + 1B -> 7B -0.13970 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.7220 eV 84.22 nm f=0.0000 =0.000 - 1A -> 5A 0.70633 - 1B -> 5B 0.70633 + Excited State 10: 1.000-?Sym 14.7684 eV 83.95 nm f=0.0000 =0.000 + 1A -> 5A 0.70585 + 1B -> 5B 0.70585 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 5.1 + Leave Link 914 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 43 5.007774 - Leave Link 108 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -24364,7 +24100,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 142.8138413 142.8138413 - Leave Link 202 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -24378,7 +24114,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -24389,14 +24125,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:43:42 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:43:43 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -24413,7 +24149,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.961770461720283 - Leave Link 401 at Mon Jan 11 09:43:43 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:51 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -24513,7 +24249,7 @@ KE= 7.344756377403D-01 PE=-2.165929739158D+00 EE= 3.116900413374D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:44 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:03:53 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -24525,10 +24261,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12411489D+02 - Leave Link 801 at Mon Jan 11 09:43:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:03:53 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -24540,71 +24276,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.662869053682391 - Root 2 : 3.773294909724612 - Root 3 : 10.166821184779270 - Root 4 : 10.862584250872840 - Root 5 : 11.937281033275080 - Root 6 : 12.234589035737410 - Root 7 : 12.485420772776970 - Root 8 : 13.999043718286950 - Root 9 : 13.999043718295880 - Root 10 : 14.625776732646210 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001154474735650 - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001334957870414 - Root 8 not converged, maximum delta is 0.012184061274303 - Root 9 not converged, maximum delta is 0.012184061276362 - Root 10 not converged, maximum delta is 0.001888323975075 - Excitation Energies [eV] at current iteration: - Root 1 : -2.662908947180037 Change is -0.000039893497646 - Root 2 : 3.773235787245981 Change is -0.000059122478631 - Root 3 : 10.166635863177600 Change is -0.000185321601669 - Root 4 : 10.862404473422900 Change is -0.000179777449936 - Root 5 : 11.937201134368240 Change is -0.000079898906840 - Root 6 : 12.234337966488140 Change is -0.000251069249275 - Root 7 : 12.484767202506780 Change is -0.000653570270185 - Root 8 : 13.998848545100830 Change is -0.000195173186115 - Root 9 : 13.998848545109760 Change is -0.000195173186127 - Root 10 : 14.625071603343960 Change is -0.000705129302248 - Iteration 3 Dimension 50 NMult 40 NNew 10 + Root 1 : -2.238355183398559 + Root 2 : 6.668880307537036 + Root 3 : 10.225100034245210 + Root 4 : 10.978547464812060 + Root 5 : 11.989106984766690 + Root 6 : 12.536703938270020 + Root 7 : 12.768040822002290 + Root 8 : 14.038607654660820 + Root 9 : 14.038607654667320 + Root 10 : 14.671568864049440 + Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.177267714550612 - Root 9 not converged, maximum delta is 0.177267714557574 - Root 10 has converged. + Root 3 not converged, maximum delta is 0.001198644124554 + Root 4 not converged, maximum delta is 0.003483498594380 + Root 5 not converged, maximum delta is 0.001083361762275 + Root 6 not converged, maximum delta is 0.003887423592110 + Root 7 not converged, maximum delta is 0.004633335113595 + Root 8 not converged, maximum delta is 0.005332849779954 + Root 9 not converged, maximum delta is 0.005332849415492 + Root 10 not converged, maximum delta is 0.003665855252078 Excitation Energies [eV] at current iteration: - Root 1 : -2.662906626368025 Change is 0.000002320812012 - Root 2 : 3.773235787245458 Change is -0.000000000000523 - Root 3 : 10.166635826510530 Change is -0.000000036667075 - Root 4 : 10.862404062893480 Change is -0.000000410529420 - Root 5 : 11.937201124745600 Change is -0.000000009622634 - Root 6 : 12.234337966488090 Change is -0.000000000000047 - Root 7 : 12.484766744845560 Change is -0.000000457661219 - Root 8 : 13.998848381989080 Change is -0.000000163111753 - Root 9 : 13.998848381997060 Change is -0.000000163112698 - Root 10 : 14.625071076674430 Change is -0.000000526669529 - Iteration 4 Dimension 52 NMult 50 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -2.238406985060713 Change is -0.000051801662154 + Root 2 : 6.668752643073119 Change is -0.000127664463917 + Root 3 : 10.224797176051730 Change is -0.000302858193482 + Root 4 : 10.977912166460980 Change is -0.000635298351079 + Root 5 : 11.988801032812390 Change is -0.000305951954293 + Root 6 : 12.535191262643340 Change is -0.001512675626675 + Root 7 : 12.767303604819030 Change is -0.000737217183253 + Root 8 : 14.038395901226240 Change is -0.000211753434582 + Root 9 : 14.038395901232580 Change is -0.000211753434745 + Root 10 : 14.670286386753960 Change is -0.001282477295482 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -24612,68 +24324,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.191839349467189 - Root 9 not converged, maximum delta is 0.191839349470659 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.662906626368195 Change is -0.000000000000170 - Root 2 : 3.773235787245285 Change is -0.000000000000174 - Root 3 : 10.166635826510520 Change is -0.000000000000008 - Root 4 : 10.862404062893450 Change is -0.000000000000030 - Root 5 : 11.937201124746300 Change is 0.000000000000695 - Root 6 : 12.234337966488160 Change is 0.000000000000066 - Root 7 : 12.484766744845460 Change is -0.000000000000106 - Root 8 : 13.998848381133430 Change is -0.000000000855649 - Root 9 : 13.998848381137950 Change is -0.000000000859111 - Root 10 : 14.625071076674630 Change is 0.000000000000196 + Root 1 : -2.238407074594188 Change is -0.000000089533475 + Root 2 : 6.668752603284406 Change is -0.000000039788713 + Root 3 : 10.224795713359280 Change is -0.000001462692449 + Root 4 : 10.977897540394490 Change is -0.000014626066490 + Root 5 : 11.988800714195040 Change is -0.000000318617350 + Root 6 : 12.535188984243920 Change is -0.000002278399420 + Root 7 : 12.767293125673820 Change is -0.000010479145214 + Root 8 : 14.038395437768860 Change is -0.000000463457379 + Root 9 : 14.038395437775110 Change is -0.000000463457469 + Root 10 : 14.670285778225930 Change is -0.000000608528035 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.181 Y2= 0.181 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.383 Y2= 0.383 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0552 4.2239 0.3905 + 2 0.0000 0.0000 3.5479 12.5875 2.0566 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4696 0.2205 0.0661 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.4913 0.2414 0.0755 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2748 0.0755 0.3632 + 2 0.0000 0.0000 -0.1963 0.0385 0.1049 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1707 0.0291 0.0432 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1570 0.0246 0.0350 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -24692,15 +24404,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3764 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9832 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8685 -0.8685 -0.3898 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.8547 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8326 -0.8326 -0.3696 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.7860 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1114 0.1114 2.9253 0.0000 0.0000 0.0000 + 10 0.1062 0.1062 2.8095 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -24730,12 +24442,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5649 0.5649 0.3766 + 2 0.0000 0.0000 -0.6966 0.6966 0.4644 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0802 0.0802 0.0534 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0771 -0.0771 -0.0514 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -24743,78 +24455,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.6629 eV -465.60 nm f=-0.0000 =2.000 - 1A -> 2A -0.76351 - 1B -> 2B 0.76351 - 1A <- 2A 0.29901 - 1B <- 2B -0.29901 + Excited State 1: 3.000-?Sym -2.2384 eV -553.89 nm f=-0.0000 =2.000 + 1A -> 2A -0.70179 + 1B -> 2B 0.70179 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.01793456952 + Total Energy, E(CIS) = -1.00233449736 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.7732 eV 328.59 nm f=0.3905 =0.000 - 1A -> 2A 0.82963 - 1B -> 2B 0.82963 - 1A <- 2A -0.43458 - 1B <- 2B -0.43458 + Excited State 2: 1.000-?Sym 6.6688 eV 185.92 nm f=2.0566 =0.000 + 1A -> 2A 0.67903 + 1A -> 4A -0.19440 + 1B -> 2B 0.67903 + 1B -> 4B -0.19440 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.1666 eV 121.95 nm f=0.0000 =2.000 - 1A -> 3A -0.69672 - 1A -> 5A -0.11464 - 1B -> 3B 0.69672 - 1B -> 5B 0.11464 + Excited State 3: 3.000-?Sym 10.2248 eV 121.26 nm f=0.0000 =2.000 + 1A -> 3A -0.69699 + 1A -> 5A -0.10880 + 1B -> 3B 0.69699 + 1B -> 5B 0.10880 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.8624 eV 114.14 nm f=0.0000 =2.000 - 1A -> 2A -0.10542 - 1A -> 4A 0.70104 - 1B -> 2B 0.10542 - 1B -> 4B -0.70104 + Excited State 4: 3.000-?Sym 10.9779 eV 112.94 nm f=0.0000 =2.000 + 1A -> 4A 0.70027 + 1B -> 4B -0.70027 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.9372 eV 103.86 nm f=0.0000 =0.000 - 1A -> 3A 0.70635 - 1B -> 3B 0.70635 + Excited State 5: 1.000-?Sym 11.9888 eV 103.42 nm f=0.0000 =0.000 + 1A -> 3A 0.70574 + 1B -> 3B 0.70574 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.2343 eV 101.34 nm f=0.0661 =0.000 - 1A -> 4A 0.70724 - 1B -> 4B 0.70724 + Excited State 6: 3.000-?Sym 12.5352 eV 98.91 nm f=0.0000 =2.000 + 1A -> 3A -0.10963 + 1A -> 5A 0.69826 + 1B -> 3B 0.10963 + 1B -> 5B -0.69826 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.4848 eV 99.31 nm f=0.0000 =2.000 - 1A -> 3A -0.11496 - 1A -> 5A 0.69804 - 1B -> 3B 0.11496 - 1B -> 5B -0.69804 + Excited State 7: 1.000-?Sym 12.7673 eV 97.11 nm f=0.0755 =0.000 + 1A -> 2A 0.19344 + 1A -> 4A 0.67968 + 1B -> 2B 0.19344 + 1B -> 4B 0.67968 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 13.9988 eV 88.57 nm f=0.0000 =2.000 - 1A -> 6A -0.41379 - 1A -> 7A 0.57346 - 1B -> 6B -0.57346 - 1B -> 7B 0.41379 + Excited State 8: 3.000-?Sym 14.0384 eV 88.32 nm f=0.0000 =2.000 + 1A -> 7A -0.70517 + 1B -> 6B 0.70517 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 13.9988 eV 88.57 nm f=0.0000 =2.000 - 1A -> 6A -0.57346 - 1A -> 7A -0.41379 - 1B -> 6B 0.41379 - 1B -> 7B 0.57346 + Excited State 9: 3.000-?Sym 14.0384 eV 88.32 nm f=0.0000 =2.000 + 1A -> 6A 0.70517 + 1B -> 7B -0.70517 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.6251 eV 84.78 nm f=0.0000 =0.000 - 1A -> 5A 0.70621 - 1B -> 5B 0.70621 + Excited State 10: 1.000-?Sym 14.6703 eV 84.51 nm f=0.0000 =0.000 + 1A -> 5A 0.70575 + 1B -> 5B 0.70575 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 5.6 + Leave Link 914 at Wed Jan 20 17:03:57 2021, MaxMem= 33554432 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 44 5.102261 - Leave Link 108 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:03:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -24837,7 +24543,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 137.5734157 137.5734157 - Leave Link 202 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:03:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -24851,7 +24557,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:03:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -24862,14 +24568,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:43:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -24886,7 +24592,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.959615547970965 - Leave Link 401 at Mon Jan 11 09:43:52 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:03:58 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -24998,7 +24704,7 @@ KE= 7.362798978592D-01 PE=-2.157634584058D+00 EE= 3.084318005680D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:43:53 2021, MaxMem= 33554432 cpu: 1.1 + Leave Link 502 at Wed Jan 20 17:04:00 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -25010,10 +24716,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12399434D+02 - Leave Link 801 at Mon Jan 11 09:43:53 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -25025,71 +24731,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.603891353365909 - Root 2 : 3.662489493563358 - Root 3 : 10.093332913313300 - Root 4 : 10.826063974842090 - Root 5 : 11.893023934511390 - Root 6 : 12.196208686526080 - Root 7 : 12.461069787393330 - Root 8 : 14.034315719982890 - Root 9 : 14.034315719993280 - Root 10 : 14.548119054403130 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001041693218532 - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001005767077332 - Root 8 not converged, maximum delta is 0.032521730000981 - Root 9 not converged, maximum delta is 0.032521730000440 - Root 10 not converged, maximum delta is 0.001550950343163 - Excitation Energies [eV] at current iteration: - Root 1 : -2.603925184782181 Change is -0.000033831416272 - Root 2 : 3.662431330082175 Change is -0.000058163481183 - Root 3 : 10.093166859008370 Change is -0.000166054304924 - Root 4 : 10.825883360290060 Change is -0.000180614552038 - Root 5 : 11.892944164481380 Change is -0.000079770030003 - Root 6 : 12.195949095803880 Change is -0.000259590722202 - Root 7 : 12.460558394582580 Change is -0.000511392810758 - Root 8 : 14.034186540693090 Change is -0.000129179289801 - Root 9 : 14.034186540703420 Change is -0.000129179289852 - Root 10 : 14.547546378341710 Change is -0.000572676061416 - Iteration 3 Dimension 50 NMult 40 NNew 10 + Root 1 : -2.326376818188715 + Root 2 : 6.650275867933689 + Root 3 : 10.153520219001980 + Root 4 : 10.943009385646260 + Root 5 : 11.945971424881950 + Root 6 : 12.509967098677110 + Root 7 : 12.735557892986450 + Root 8 : 14.073582637069800 + Root 9 : 14.073582637080280 + Root 10 : 14.592539850803280 + Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.490229103826534 - Root 9 not converged, maximum delta is 0.490229103834258 - Root 10 has converged. + Root 3 not converged, maximum delta is 0.001305324512081 + Root 4 not converged, maximum delta is 0.003498487836945 + Root 5 not converged, maximum delta is 0.001128492849805 + Root 6 not converged, maximum delta is 0.003859113205851 + Root 7 not converged, maximum delta is 0.004702347681696 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003412217099122 Excitation Energies [eV] at current iteration: - Root 1 : -2.603922527001355 Change is 0.000002657780825 - Root 2 : 3.662431330082129 Change is -0.000000000000045 - Root 3 : 10.093166814956900 Change is -0.000000044051477 - Root 4 : 10.825883026435980 Change is -0.000000333854081 - Root 5 : 11.892944147999580 Change is -0.000000016481810 - Root 6 : 12.195949095803860 Change is -0.000000000000027 - Root 7 : 12.460558055680140 Change is -0.000000338902438 - Root 8 : 14.034186396649680 Change is -0.000000144043408 - Root 9 : 14.034186396650540 Change is -0.000000144052885 - Root 10 : 14.547546074787750 Change is -0.000000303553963 - Iteration 4 Dimension 52 NMult 50 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -2.326431821284864 Change is -0.000055003096150 + Root 2 : 6.650148414152195 Change is -0.000127453781494 + Root 3 : 10.153242363918540 Change is -0.000277855083442 + Root 4 : 10.942365758397100 Change is -0.000643627249166 + Root 5 : 11.945664643157320 Change is -0.000306781724631 + Root 6 : 12.508456161538350 Change is -0.001510937138756 + Root 7 : 12.734787934433980 Change is -0.000769958552469 + Root 8 : 14.073392170155300 Change is -0.000190466914502 + Root 9 : 14.073392170165780 Change is -0.000190466914508 + Root 10 : 14.591420168152610 Change is -0.001119682650676 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -25097,70 +24779,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.210382648796708 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.210382648802828 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.603922527001324 Change is 0.000000000000032 - Root 2 : 3.662431330082107 Change is -0.000000000000023 - Root 3 : 10.093166814956810 Change is -0.000000000000089 - Root 4 : 10.825883026435920 Change is -0.000000000000060 - Root 5 : 11.892944147999510 Change is -0.000000000000068 - Root 6 : 12.195949095803850 Change is -0.000000000000006 - Root 7 : 12.460558055680050 Change is -0.000000000000086 - Root 8 : 14.034186396508510 Change is -0.000000000142033 - Root 9 : 14.034186396516940 Change is -0.000000000132743 - Root 10 : 14.547546074787650 Change is -0.000000000000103 + Root 1 : -2.326431878657480 Change is -0.000000057372615 + Root 2 : 6.650148380271180 Change is -0.000000033881016 + Root 3 : 10.153240895834610 Change is -0.000001468083923 + Root 4 : 10.942349901078750 Change is -0.000015857318347 + Root 5 : 11.945664275434910 Change is -0.000000367722410 + Root 6 : 12.508453991123050 Change is -0.000002170415303 + Root 7 : 12.734776136520690 Change is -0.000011797913290 + Root 8 : 14.073392170155290 Change is -0.000000000000012 + Root 9 : 14.073392170165750 Change is -0.000000000000030 + Root 10 : 14.591419604631540 Change is -0.000000563521070 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.200 Y2= 0.200 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.408 Y2= 0.408 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.020 Y2= 0.020 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.11D-15 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0565 4.2290 0.3795 + 2 0.0000 0.0000 3.6080 13.0178 2.1209 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4829 0.2332 0.0697 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.5050 0.2550 0.0796 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2663 0.0709 0.3513 + 2 0.0000 0.0000 -0.1893 0.0358 0.0977 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1745 0.0304 0.0453 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1610 0.0259 0.0369 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -25179,15 +24859,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3587 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9657 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8577 -0.8577 -0.3262 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.8902 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8219 -0.8219 -0.3112 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.8217 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1348 0.1348 2.9830 0.0000 0.0000 0.0000 + 10 0.1291 0.1291 2.8657 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -25217,12 +24897,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5476 0.5476 0.3651 + 2 0.0000 0.0000 -0.6829 0.6829 0.4553 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0843 0.0843 0.0562 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0813 -0.0813 -0.0542 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -25230,78 +24910,76 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.6039 eV -476.14 nm f=-0.0000 =2.000 - 1A -> 2A -0.76991 - 1B -> 2B 0.76991 - 1A <- 2A 0.31453 - 1B <- 2B -0.31453 + Excited State 1: 3.000-?Sym -2.3264 eV -532.94 nm f=-0.0000 =2.000 + 1A -> 2A -0.70192 + 1B -> 2B 0.70192 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.01262372315 + Total Energy, E(CIS) = -1.00242612902 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.6624 eV 338.53 nm f=0.3795 =0.000 - 1A -> 2A 0.83705 - 1B -> 2B 0.83705 - 1A <- 2A -0.44848 - 1B <- 2B -0.44848 + Excited State 2: 1.000-?Sym 6.6501 eV 186.44 nm f=2.1209 =0.000 + 1A -> 2A 0.67854 + 1A -> 4A -0.19595 + 1B -> 2B 0.67854 + 1B -> 4B -0.19595 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.0932 eV 122.84 nm f=0.0000 =2.000 - 1A -> 3A -0.69589 - 1A -> 5A -0.11981 - 1B -> 3B 0.69589 - 1B -> 5B 0.11981 + Excited State 3: 3.000-?Sym 10.1532 eV 122.11 nm f=0.0000 =2.000 + 1A -> 3A -0.69612 + 1A -> 5A -0.11430 + 1B -> 3B 0.69612 + 1B -> 5B 0.11430 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.8259 eV 114.53 nm f=0.0000 =2.000 - 1A -> 2A -0.10461 - 1A -> 4A 0.70126 - 1B -> 2B 0.10461 - 1B -> 4B -0.70126 + Excited State 4: 3.000-?Sym 10.9423 eV 113.31 nm f=0.0000 =2.000 + 1A -> 4A 0.70042 + 1B -> 4B -0.70042 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.8929 eV 104.25 nm f=0.0000 =0.000 - 1A -> 3A 0.70624 - 1B -> 3B 0.70624 + Excited State 5: 1.000-?Sym 11.9457 eV 103.79 nm f=0.0000 =0.000 + 1A -> 3A 0.70564 + 1B -> 3B 0.70564 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.1959 eV 101.66 nm f=0.0697 =0.000 - 1A -> 4A 0.70731 - 1B -> 4B 0.70731 + Excited State 6: 3.000-?Sym 12.5085 eV 99.12 nm f=0.0000 =2.000 + 1A -> 3A -0.11496 + 1A -> 5A 0.69743 + 1B -> 3B 0.11496 + 1B -> 5B -0.69743 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.4606 eV 99.50 nm f=0.0000 =2.000 - 1A -> 3A -0.11995 - 1A -> 5A 0.69720 - 1B -> 3B 0.11995 - 1B -> 5B -0.69720 + Excited State 7: 1.000-?Sym 12.7348 eV 97.36 nm f=0.0796 =0.000 + 1A -> 2A 0.19490 + 1A -> 4A 0.67921 + 1B -> 2B 0.19490 + 1B -> 4B 0.67921 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.0342 eV 88.34 nm f=0.0000 =2.000 - 1A -> 6A -0.38193 - 1A -> 7A -0.59515 - 1B -> 6B 0.56112 - 1B -> 7B 0.43036 + Excited State 8: 3.000-?Sym 14.0734 eV 88.10 nm f=0.0000 =2.000 + 1A -> 6A -0.12343 + 1A -> 7A -0.69588 + 1B -> 6B 0.68313 + 1B -> 7B 0.18119 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.0342 eV 88.34 nm f=0.0000 =2.000 - 1A -> 6A -0.59515 - 1A -> 7A 0.38193 - 1B -> 6B -0.43036 - 1B -> 7B 0.56112 + Excited State 9: 3.000-?Sym 14.0734 eV 88.10 nm f=0.0000 =2.000 + 1A -> 6A 0.69588 + 1A -> 7A -0.12343 + 1B -> 6B 0.18119 + 1B -> 7B -0.68313 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.5475 eV 85.23 nm f=0.0000 =0.000 - 1A -> 5A 0.70608 - 1B -> 5B 0.70608 + Excited State 10: 1.000-?Sym 14.5914 eV 84.97 nm f=0.0000 =0.000 + 1A -> 5A 0.70565 + 1B -> 5B 0.70565 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 5.5 + Leave Link 914 at Wed Jan 20 17:04:04 2021, MaxMem= 33554432 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 45 5.196747 - Leave Link 108 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -25324,7 +25002,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249 - Leave Link 202 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -25338,7 +25016,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -25349,14 +25027,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:00 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -25373,7 +25051,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.957586066168726 - Leave Link 401 at Mon Jan 11 09:44:01 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -25473,7 +25151,7 @@ KE= 7.381606616687D-01 PE=-2.149818408960D+00 EE= 3.052967793912D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:02 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:04:07 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -25485,10 +25163,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12384724D+02 - Leave Link 801 at Mon Jan 11 09:44:02 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:07 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -25500,45 +25178,45 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.544876805059946 - Root 2 : 3.555072095685308 - Root 3 : 10.017813175332720 - Root 4 : 10.791735716532720 - Root 5 : 11.846084323472300 - Root 6 : 12.160678010503550 - Root 7 : 12.456116628639660 - Root 8 : 14.068685392144510 - Root 9 : 14.068685392152360 - Root 10 : 14.491003736106470 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.409775237831447 + Root 2 : 6.634274589707315 + Root 3 : 10.079635651169110 + Root 4 : 10.909691086369530 + Root 5 : 11.900236981425020 + Root 6 : 12.502693885417170 + Root 7 : 12.706102643953800 + Root 8 : 14.107647131755150 + Root 9 : 14.107647131766800 + Root 10 : 14.534387075760740 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001097235443891 - Root 8 not converged, maximum delta is 0.153884588231223 - Root 9 not converged, maximum delta is 0.153884588231365 - Root 10 not converged, maximum delta is 0.001279225580936 + Root 3 not converged, maximum delta is 0.001368350760702 + Root 4 not converged, maximum delta is 0.003531299066132 + Root 5 not converged, maximum delta is 0.001330504831785 + Root 6 not converged, maximum delta is 0.003763852260353 + Root 7 not converged, maximum delta is 0.004788084177486 + Root 8 not converged, maximum delta is 0.001089689031120 + Root 9 not converged, maximum delta is 0.001089688959186 + Root 10 not converged, maximum delta is 0.003773018198996 Excitation Energies [eV] at current iteration: - Root 1 : -2.544904992051257 Change is -0.000028186991310 - Root 2 : 3.555014728717363 Change is -0.000057366967944 - Root 3 : 10.017658231515940 Change is -0.000154943816783 - Root 4 : 10.791546772415350 Change is -0.000188944117374 - Root 5 : 11.845999389675470 Change is -0.000084933796836 - Root 6 : 12.160408506979220 Change is -0.000269503524330 - Root 7 : 12.455555446762370 Change is -0.000561181877286 - Root 8 : 14.068540354595080 Change is -0.000145037549432 - Root 9 : 14.068540354602140 Change is -0.000145037550214 - Root 10 : 14.490509379991660 Change is -0.000494356114809 - Iteration 3 Dimension 48 NMult 40 NNew 8 + Root 1 : -2.409818276313604 Change is -0.000043038482157 + Root 2 : 6.634147080478960 Change is -0.000127509228355 + Root 3 : 10.079382064682660 Change is -0.000253586486451 + Root 4 : 10.909036736762260 Change is -0.000654349607273 + Root 5 : 11.899937764975650 Change is -0.000299216449378 + Root 6 : 12.501180611049270 Change is -0.001513274367898 + Root 7 : 12.705297041664960 Change is -0.000805602288847 + Root 8 : 14.107449747227710 Change is -0.000197384527443 + Root 9 : 14.107449747239490 Change is -0.000197384527310 + Root 10 : 14.532937657067460 Change is -0.001449418693279 + Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. @@ -25548,92 +25226,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.534076985466602 - Root 9 not converged, maximum delta is 0.534076985465723 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.544904992051192 Change is 0.000000000000065 - Root 2 : 3.555014728717618 Change is 0.000000000000255 - Root 3 : 10.017658200557830 Change is -0.000000030958116 - Root 4 : 10.791546772415350 Change is 0.000000000000000 - Root 5 : 11.845999379939110 Change is -0.000000009736357 - Root 6 : 12.160408506979180 Change is -0.000000000000041 - Root 7 : 12.455555294056730 Change is -0.000000152705647 - Root 8 : 14.068540243865310 Change is -0.000000110729765 - Root 9 : 14.068540243868750 Change is -0.000000110733390 - Root 10 : 14.490509086593290 Change is -0.000000293398375 - Iteration 4 Dimension 50 NMult 48 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.256478393702033 - Root 9 not converged, maximum delta is 0.256478393700312 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.544904992051111 Change is 0.000000000000080 - Root 2 : 3.555014728717641 Change is 0.000000000000023 - Root 3 : 10.017658200557910 Change is 0.000000000000082 - Root 4 : 10.791546772415400 Change is 0.000000000000054 - Root 5 : 11.845999379938030 Change is -0.000000000001083 - Root 6 : 12.160408506979240 Change is 0.000000000000060 - Root 7 : 12.455555294056730 Change is 0.000000000000006 - Root 8 : 14.068540243832800 Change is -0.000000000032513 - Root 9 : 14.068540243842790 Change is -0.000000000025963 - Root 10 : 14.490509086592890 Change is -0.000000000000396 + Root 1 : -2.409818331403764 Change is -0.000000055090160 + Root 2 : 6.634147049797778 Change is -0.000000030681182 + Root 3 : 10.079380633268220 Change is -0.000001431414442 + Root 4 : 10.909019816329040 Change is -0.000016920433222 + Root 5 : 11.899937357560630 Change is -0.000000407415010 + Root 6 : 12.501178390462520 Change is -0.000002220586753 + Root 7 : 12.705283833051330 Change is -0.000013208613629 + Root 8 : 14.107449261025970 Change is -0.000000486201737 + Root 9 : 14.107449261037720 Change is -0.000000486201774 + Root 10 : 14.532936944760260 Change is -0.000000712307202 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.220 Y2= 0.220 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.433 Y2= 0.433 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1=-1.11D-15 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0571 4.2316 0.3686 + 2 0.0000 0.0000 3.6680 13.4544 2.1868 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.4953 0.2453 0.0731 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.5197 0.2701 0.0841 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2579 0.0665 0.3395 + 2 0.0000 0.0000 -0.1824 0.0333 0.0910 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1779 0.0317 0.0472 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1648 0.0272 0.0388 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -25652,15 +25306,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3403 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9479 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8462 -0.8462 -0.2581 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.9246 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.8105 -0.8105 -0.2480 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.8566 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1577 0.1577 3.0424 0.0000 0.0000 0.0000 + 10 0.1514 0.1514 2.9238 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -25690,12 +25344,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5306 0.5306 0.3537 + 2 0.0000 0.0000 -0.6691 0.6691 0.4460 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0881 0.0881 0.0587 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0857 -0.0857 -0.0571 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -25703,78 +25357,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.5449 eV -487.19 nm f=-0.0000 =2.000 - 1A -> 2A -0.77652 - 1B -> 2B 0.77652 - 1A <- 2A 0.32996 - 1B <- 2B -0.32996 + Excited State 1: 3.000-?Sym -2.4098 eV -514.50 nm f=-0.0000 =2.000 + 1A -> 2A -0.70203 + 1B -> 2B 0.70203 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.00745643371 + Total Energy, E(CIS) = -1.00249209006 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.5550 eV 348.76 nm f=0.3686 =0.000 - 1A -> 2A 0.84469 - 1B -> 2B 0.84469 - 1A <- 2A -0.46250 - 1B <- 2B -0.46250 + Excited State 2: 1.000-?Sym 6.6341 eV 186.89 nm f=2.1868 =0.000 + 1A -> 2A 0.67803 + 1A -> 4A -0.19753 + 1B -> 2B 0.67803 + 1B -> 4B -0.19753 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 10.0177 eV 123.77 nm f=0.0000 =2.000 - 1A -> 3A -0.69554 - 1A -> 5A -0.12217 - 1B -> 3B 0.69554 - 1B -> 5B 0.12217 + Excited State 3: 3.000-?Sym 10.0794 eV 123.01 nm f=0.0000 =2.000 + 1A -> 3A -0.69567 + 1A -> 5A -0.11710 + 1B -> 3B 0.69567 + 1B -> 5B 0.11710 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.7915 eV 114.89 nm f=0.0000 =2.000 - 1A -> 2A -0.10388 - 1A -> 4A 0.70148 - 1B -> 2B 0.10388 - 1B -> 4B -0.70148 + Excited State 4: 3.000-?Sym 10.9090 eV 113.65 nm f=0.0000 =2.000 + 1A -> 4A 0.70055 + 1B -> 4B -0.70055 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.8460 eV 104.66 nm f=0.0000 =0.000 - 1A -> 3A 0.70615 - 1B -> 3B 0.70615 + Excited State 5: 1.000-?Sym 11.8999 eV 104.19 nm f=0.0000 =0.000 + 1A -> 3A 0.70553 + 1B -> 3B 0.70553 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.1604 eV 101.96 nm f=0.0731 =0.000 - 1A -> 4A 0.70736 - 1B -> 4B 0.70736 + Excited State 6: 3.000-?Sym 12.5012 eV 99.18 nm f=0.0000 =2.000 + 1A -> 3A -0.11759 + 1A -> 5A 0.69701 + 1B -> 3B 0.11759 + 1B -> 5B -0.69701 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.4556 eV 99.54 nm f=0.0000 =2.000 - 1A -> 3A -0.12213 - 1A -> 5A 0.69681 - 1B -> 3B 0.12213 - 1B -> 5B -0.69681 + Excited State 7: 1.000-?Sym 12.7053 eV 97.58 nm f=0.0841 =0.000 + 1A -> 2A 0.19639 + 1A -> 4A 0.67873 + 1B -> 2B 0.19639 + 1B -> 4B 0.67873 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.0685 eV 88.13 nm f=0.0000 =2.000 - 1A -> 6A 0.18503 - 1A -> 7A -0.68251 - 1B -> 6B 0.68251 - 1B -> 7B -0.18504 + Excited State 8: 3.000-?Sym 14.1074 eV 87.89 nm f=0.0000 =2.000 + 1A -> 7A -0.70316 + 1B -> 6B 0.70316 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.0685 eV 88.13 nm f=0.0000 =2.000 - 1A -> 6A -0.68251 - 1A -> 7A -0.18503 - 1B -> 6B 0.18504 - 1B -> 7B 0.68251 + Excited State 9: 3.000-?Sym 14.1074 eV 87.89 nm f=0.0000 =2.000 + 1A -> 6A 0.70316 + 1B -> 7B -0.70316 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.4905 eV 85.56 nm f=0.0000 =0.000 - 1A -> 5A 0.70596 - 1B -> 5B 0.70596 + Excited State 10: 1.000-?Sym 14.5329 eV 85.31 nm f=0.0000 =0.000 + 1A -> 5A 0.70556 + 1B -> 5B 0.70556 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 5.2 + Leave Link 914 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 46 5.291233 - Leave Link 108 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -25797,7 +25445,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195 - Leave Link 202 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -25811,7 +25459,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -25822,14 +25470,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:12 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -25846,7 +25494,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.955675013942695 - Leave Link 401 at Mon Jan 11 09:44:09 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:12 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -25946,7 +25594,7 @@ KE= 7.401045300375D-01 PE=-2.142449397055D+00 EE= 3.022800974429D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:11 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:04:14 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -25958,10 +25606,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12368719D+02 - Leave Link 801 at Mon Jan 11 09:44:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -25973,45 +25621,45 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.485991219217410 - Root 2 : 3.450901888435250 - Root 3 : 9.941151719766165 - Root 4 : 10.759342133140890 - Root 5 : 11.796102904648350 - Root 6 : 12.127674058290840 - Root 7 : 12.469307652530510 - Root 8 : 14.101774758236100 - Root 9 : 14.101774758245710 - Root 10 : 14.455008778116780 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.488809747641493 + Root 2 : 6.620647572576759 + Root 3 : 10.004317464633870 + Root 4 : 10.878331213763880 + Root 5 : 11.851508599761120 + Root 6 : 12.514076501272290 + Root 7 : 12.679352347957180 + Root 8 : 14.140474148889570 + Root 9 : 14.140474148898860 + Root 10 : 14.496843291818800 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001240440796646 - Root 8 not converged, maximum delta is 0.233187854026139 - Root 9 not converged, maximum delta is 0.233187854026750 - Root 10 not converged, maximum delta is 0.001032926919899 + Root 3 not converged, maximum delta is 0.001389609911618 + Root 4 not converged, maximum delta is 0.003576647095259 + Root 5 not converged, maximum delta is 0.001484470170854 + Root 6 not converged, maximum delta is 0.003575281383175 + Root 7 not converged, maximum delta is 0.004891009301717 + Root 8 not converged, maximum delta is 0.002341723584481 + Root 9 not converged, maximum delta is 0.002341723633063 + Root 10 not converged, maximum delta is 0.003642534258896 Excitation Energies [eV] at current iteration: - Root 1 : -2.486019571584824 Change is -0.000028352367414 - Root 2 : 3.450845258409321 Change is -0.000056630025929 - Root 3 : 9.941008052181491 Change is -0.000143667584674 - Root 4 : 10.759139240524470 Change is -0.000202892616415 - Root 5 : 11.796011985128840 Change is -0.000090919519510 - Root 6 : 12.127396237208510 Change is -0.000277821082331 - Root 7 : 12.468767197258710 Change is -0.000540455271801 - Root 8 : 14.101646038741840 Change is -0.000128719494262 - Root 9 : 14.101646038749030 Change is -0.000128719496681 - Root 10 : 14.454557886835140 Change is -0.000450891281648 - Iteration 3 Dimension 48 NMult 40 NNew 8 + Root 1 : -2.488845809955041 Change is -0.000036062313549 + Root 2 : 6.620519893620647 Change is -0.000127678956113 + Root 3 : 10.004087277581660 Change is -0.000230187052207 + Root 4 : 10.877667663637660 Change is -0.000663550126219 + Root 5 : 11.851217511928680 Change is -0.000291087832433 + Root 6 : 12.512412952165250 Change is -0.001663549107040 + Root 7 : 12.678512823777220 Change is -0.000839524179960 + Root 8 : 14.140299944921990 Change is -0.000174203967575 + Root 9 : 14.140299944931290 Change is -0.000174203967569 + Root 10 : 14.495483220362010 Change is -0.001360071456782 + Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. @@ -26021,92 +25669,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.012367000163224 - Root 9 not converged, maximum delta is 0.012367000163370 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.486019571584559 Change is 0.000000000000264 - Root 2 : 3.450845258409535 Change is 0.000000000000214 - Root 3 : 9.941007999838595 Change is -0.000000052342895 - Root 4 : 10.759139240524520 Change is 0.000000000000047 - Root 5 : 11.796011970128510 Change is -0.000000015000326 - Root 6 : 12.127396237208420 Change is -0.000000000000089 - Root 7 : 12.468767118526510 Change is -0.000000078732200 - Root 8 : 14.101645930435550 Change is -0.000000108306289 - Root 9 : 14.101645930443200 Change is -0.000000108305824 - Root 10 : 14.454557656413590 Change is -0.000000230421551 - Iteration 4 Dimension 50 NMult 48 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.538691627568107 - Root 9 not converged, maximum delta is 0.538691627568200 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.486019571584411 Change is 0.000000000000149 - Root 2 : 3.450845258409654 Change is 0.000000000000119 - Root 3 : 9.941007999838620 Change is 0.000000000000024 - Root 4 : 10.759139240524490 Change is -0.000000000000030 - Root 5 : 11.796011970128710 Change is 0.000000000000196 - Root 6 : 12.127396237208460 Change is 0.000000000000041 - Root 7 : 12.468767118526460 Change is -0.000000000000045 - Root 8 : 14.101645929836470 Change is -0.000000000599078 - Root 9 : 14.101645929841600 Change is -0.000000000601601 - Root 10 : 14.454557656413500 Change is -0.000000000000085 + Root 1 : -2.488845862126352 Change is -0.000000052171310 + Root 2 : 6.620519864127748 Change is -0.000000029492899 + Root 3 : 10.004085932509470 Change is -0.000001345072187 + Root 4 : 10.877649705322460 Change is -0.000017958315203 + Root 5 : 11.851217069873560 Change is -0.000000442055124 + Root 6 : 12.512409952823400 Change is -0.000002999341851 + Root 7 : 12.678498239249200 Change is -0.000014584528021 + Root 8 : 14.140299502444910 Change is -0.000000442477089 + Root 9 : 14.140299502454260 Change is -0.000000442477029 + Root 10 : 14.495482354460030 Change is -0.000000865901985 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.241 Y2= 0.241 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.460 Y2= 0.460 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.011 Y2= 0.011 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0571 4.2319 0.3578 + 2 0.0000 0.0000 3.7279 13.8972 2.2541 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5068 0.2569 0.0763 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.5356 0.2869 0.0891 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2497 0.0624 0.3278 + 2 0.0000 0.0000 -0.1757 0.0309 0.0846 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1810 0.0328 0.0490 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1684 0.0284 0.0406 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -26125,15 +25749,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3212 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9297 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8342 -0.8342 -0.1872 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.9579 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7985 -0.7985 -0.1817 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.8910 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1794 0.1794 3.1029 0.0000 0.0000 0.0000 + 10 0.1725 0.1725 2.9834 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -26163,12 +25787,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.5137 0.5137 0.3424 + 2 0.0000 0.0000 -0.6550 0.6550 0.4367 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0918 0.0918 0.0612 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0902 -0.0902 -0.0601 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -26176,78 +25800,76 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.4860 eV -498.73 nm f=-0.0000 =2.000 - 1A -> 2A -0.78334 - 1B -> 2B 0.78334 - 1A <- 2A 0.34534 - 1B <- 2B -0.34534 + Excited State 1: 3.000-?Sym -2.4888 eV -498.16 nm f=-0.0000 =2.000 + 1A -> 2A -0.70213 + 1B -> 2B 0.70213 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -1.00243245154 + Total Energy, E(CIS) = -1.00253631582 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.4508 eV 359.29 nm f=0.3578 =0.000 - 1A -> 2A 0.85257 - 1B -> 2B 0.85257 - 1A <- 2A -0.47666 - 1B <- 2B -0.47666 + Excited State 2: 1.000-?Sym 6.6205 eV 187.27 nm f=2.2541 =0.000 + 1A -> 2A 0.67751 + 1A -> 4A -0.19914 + 1B -> 2B 0.67751 + 1B -> 4B -0.19914 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.9410 eV 124.72 nm f=0.0000 =2.000 - 1A -> 3A -0.69567 - 1A -> 5A -0.12179 - 1B -> 3B 0.69567 - 1B -> 5B 0.12179 + Excited State 3: 3.000-?Sym 10.0041 eV 123.93 nm f=0.0000 =2.000 + 1A -> 3A -0.69568 + 1A -> 5A -0.11722 + 1B -> 3B 0.69568 + 1B -> 5B 0.11722 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.7591 eV 115.24 nm f=0.0000 =2.000 - 1A -> 2A -0.10322 - 1A -> 4A 0.70168 - 1B -> 2B 0.10322 - 1B -> 4B -0.70168 + Excited State 4: 3.000-?Sym 10.8776 eV 113.98 nm f=0.0000 =2.000 + 1A -> 4A 0.70067 + 1B -> 4B -0.70067 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.7960 eV 105.11 nm f=0.0000 =0.000 - 1A -> 3A 0.70607 - 1B -> 3B 0.70607 + Excited State 5: 1.000-?Sym 11.8512 eV 104.62 nm f=0.0000 =0.000 + 1A -> 3A 0.70545 + 1B -> 3B 0.70545 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.1274 eV 102.23 nm f=0.0763 =0.000 - 1A -> 4A 0.70741 - 1B -> 4B 0.70741 + Excited State 6: 3.000-?Sym 12.5124 eV 99.09 nm f=0.0000 =2.000 + 1A -> 3A -0.11754 + 1A -> 5A 0.69702 + 1B -> 3B 0.11754 + 1B -> 5B -0.69702 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.4688 eV 99.44 nm f=0.0000 =2.000 - 1A -> 3A -0.12159 - 1A -> 5A 0.69687 - 1B -> 3B 0.12159 - 1B -> 5B -0.69687 + Excited State 7: 1.000-?Sym 12.6785 eV 97.79 nm f=0.0891 =0.000 + 1A -> 2A 0.19789 + 1A -> 4A 0.67824 + 1B -> 2B 0.19789 + 1B -> 4B 0.67824 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.1016 eV 87.92 nm f=0.0000 =2.000 - 1A -> 6A -0.69452 - 1A -> 7A 0.13303 - 1B -> 6B -0.13288 - 1B -> 7B 0.69455 + Excited State 8: 3.000-?Sym 14.1403 eV 87.68 nm f=0.0000 =2.000 + 1A -> 6A -0.68253 + 1A -> 7A -0.18340 + 1B -> 6B 0.18354 + 1B -> 7B 0.68250 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.1016 eV 87.92 nm f=0.0000 =2.000 - 1A -> 6A -0.13303 - 1A -> 7A -0.69452 - 1B -> 6B 0.69455 - 1B -> 7B 0.13288 + Excited State 9: 3.000-?Sym 14.1403 eV 87.68 nm f=0.0000 =2.000 + 1A -> 6A -0.18340 + 1A -> 7A 0.68253 + 1B -> 6B -0.68250 + 1B -> 7B 0.18354 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.4546 eV 85.78 nm f=0.0000 =0.000 - 1A -> 5A 0.70586 - 1B -> 5B 0.70586 + Excited State 10: 1.000-?Sym 14.4955 eV 85.53 nm f=0.0000 =0.000 + 1A -> 5A 0.70548 + 1B -> 5B 0.70548 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 5.1 + Leave Link 914 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 47 5.385719 - Leave Link 108 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -26270,7 +25892,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 123.4730933 123.4730933 - Leave Link 202 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -26284,7 +25906,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -26295,14 +25917,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:16 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:17 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -26319,7 +25941,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.953876595793455 - Leave Link 401 at Mon Jan 11 09:44:17 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:19 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -26431,7 +26053,7 @@ KE= 7.420991874838D-01 PE=-2.135497641009D+00 EE= 2.993770066503D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:18 2021, MaxMem= 33554432 cpu: 1.1 + Leave Link 502 at Wed Jan 20 17:04:21 2021, MaxMem= 33554432 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -26443,10 +26065,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12352591D+02 - Leave Link 801 at Mon Jan 11 09:44:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:21 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -26458,45 +26080,45 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.427392797311465 - Root 2 : 3.349846730887315 - Root 3 : 9.864267586357645 - Root 4 : 10.728658928570220 - Root 5 : 11.742973573304680 - Root 6 : 12.096920726246470 - Root 7 : 12.499488850485310 - Root 8 : 14.133388746508050 - Root 9 : 14.133388746516020 - Root 10 : 14.440172011045200 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.563744840101665 + Root 2 : 6.609181454401889 + Root 3 : 9.928481853747364 + Root 4 : 10.848703491390590 + Root 5 : 11.799626197636980 + Root 6 : 12.542437760112410 + Root 7 : 12.655026764112040 + Root 8 : 14.171883903431350 + Root 9 : 14.171883903432550 + Root 10 : 14.480434975634310 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001326883824410 - Root 8 not converged, maximum delta is 0.445673596692469 - Root 9 not converged, maximum delta is 0.445673596693141 - Root 10 not converged, maximum delta is 0.001213200702673 + Root 3 not converged, maximum delta is 0.001368175072202 + Root 4 not converged, maximum delta is 0.003627096743267 + Root 5 not converged, maximum delta is 0.001585819603083 + Root 6 not converged, maximum delta is 0.003354328197114 + Root 7 not converged, maximum delta is 0.005006757982661 + Root 8 not converged, maximum delta is 0.004851311544676 + Root 9 not converged, maximum delta is 0.004851311559876 + Root 10 not converged, maximum delta is 0.003434833793406 Excitation Energies [eV] at current iteration: - Root 1 : -2.427413485829795 Change is -0.000020688518331 - Root 2 : 3.349790846721229 Change is -0.000055884166085 - Root 3 : 9.864132747442461 Change is -0.000134838915184 - Root 4 : 10.728437532578310 Change is -0.000221395991911 - Root 5 : 11.742875550609510 Change is -0.000098022695173 - Root 6 : 12.096637253244090 Change is -0.000283473002382 - Root 7 : 12.498960635884810 Change is -0.000528214600503 - Root 8 : 14.133279084276160 Change is -0.000109662231883 - Root 9 : 14.133279084277280 Change is -0.000109662238741 - Root 10 : 14.439746244680030 Change is -0.000425766365176 - Iteration 3 Dimension 48 NMult 40 NNew 8 + Root 1 : -2.563778338739540 Change is -0.000033498637875 + Root 2 : 6.609053588916346 Change is -0.000127865485542 + Root 3 : 9.928271268008142 Change is -0.000210585739220 + Root 4 : 10.848034608276650 Change is -0.000668883113933 + Root 5 : 11.799347372480540 Change is -0.000278825156439 + Root 6 : 12.540931753313080 Change is -0.001506006799329 + Root 7 : 12.654158438905710 Change is -0.000868325206338 + Root 8 : 14.171713861632810 Change is -0.000170041798540 + Root 9 : 14.171713861634020 Change is -0.000170041798534 + Root 10 : 14.479160183351260 Change is -0.001274792283048 + Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. @@ -26506,21 +26128,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.407648429970830 - Root 9 not converged, maximum delta is 0.407648429972286 + Root 8 not converged, maximum delta is 0.011534796123349 + Root 9 not converged, maximum delta is 0.011534796113703 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.427413485829694 Change is 0.000000000000102 - Root 2 : 3.349790846721377 Change is 0.000000000000147 - Root 3 : 9.864132594865875 Change is -0.000000152576585 - Root 4 : 10.728437532578330 Change is 0.000000000000023 - Root 5 : 11.742875534644520 Change is -0.000000015964989 - Root 6 : 12.096637253244120 Change is 0.000000000000033 - Root 7 : 12.498960563446230 Change is -0.000000072438579 - Root 8 : 14.133278926132340 Change is -0.000000158143826 - Root 9 : 14.133278926140180 Change is -0.000000158137095 - Root 10 : 14.439746120277830 Change is -0.000000124402200 - Iteration 4 Dimension 50 NMult 48 NNew 2 + Root 1 : -2.563778390088784 Change is -0.000000051349244 + Root 2 : 6.609053559035608 Change is -0.000000029880738 + Root 3 : 9.928270016760496 Change is -0.000001251247646 + Root 4 : 10.848015624552230 Change is -0.000018983724429 + Root 5 : 11.799346909780520 Change is -0.000000462700020 + Root 6 : 12.540928919777310 Change is -0.000002833535768 + Root 7 : 12.654142589260190 Change is -0.000015849645517 + Root 8 : 14.171713432085590 Change is -0.000000429547222 + Root 9 : 14.171713432086840 Change is -0.000000429547173 + Root 10 : 14.479159146093570 Change is -0.000001037257695 + Iteration 4 Dimension 30 NMult 28 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -26530,92 +26152,68 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.180422447591189 - Root 9 not converged, maximum delta is 0.180422447591134 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.427413485829711 Change is -0.000000000000017 - Root 2 : 3.349790846721401 Change is 0.000000000000025 - Root 3 : 9.864132594865859 Change is -0.000000000000017 - Root 4 : 10.728437532578290 Change is -0.000000000000039 - Root 5 : 11.742875534644660 Change is 0.000000000000140 - Root 6 : 12.096637253244110 Change is -0.000000000000014 - Root 7 : 12.498960563446210 Change is -0.000000000000020 - Root 8 : 14.133278906257650 Change is -0.000000019874692 - Root 9 : 14.133278906263590 Change is -0.000000019876589 - Root 10 : 14.439746120278440 Change is 0.000000000000616 - Iteration 5 Dimension 52 NMult 50 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.239566363848539 - Root 9 not converged, maximum delta is 0.239566363848548 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.427413485829609 Change is 0.000000000000102 - Root 2 : 3.349790846721254 Change is -0.000000000000147 - Root 3 : 9.864132594865843 Change is -0.000000000000017 - Root 4 : 10.728437532578260 Change is -0.000000000000030 - Root 5 : 11.742875534644670 Change is 0.000000000000014 - Root 6 : 12.096637253244070 Change is -0.000000000000041 - Root 7 : 12.498960563446150 Change is -0.000000000000060 - Root 8 : 14.133278906171830 Change is -0.000000000085820 - Root 9 : 14.133278906173410 Change is -0.000000000090179 - Root 10 : 14.439746120278460 Change is 0.000000000000012 + Root 1 : -2.563778390088747 Change is 0.000000000000036 + Root 2 : 6.609053559035639 Change is 0.000000000000030 + Root 3 : 9.928270016760509 Change is 0.000000000000012 + Root 4 : 10.848015624552290 Change is 0.000000000000060 + Root 5 : 11.799346909780450 Change is -0.000000000000073 + Root 6 : 12.540928919777330 Change is 0.000000000000012 + Root 7 : 12.654142589260150 Change is -0.000000000000036 + Root 8 : 14.171713431839330 Change is -0.000000000246253 + Root 9 : 14.171713431840490 Change is -0.000000000246356 + Root 10 : 14.479159146093440 Change is -0.000000000000133 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.263 Y2= 0.263 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.487 Y2= 0.487 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0566 4.2298 0.3471 + 2 0.0000 0.0000 3.7876 14.3461 2.3229 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5176 0.2679 0.0794 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.5525 0.3052 0.0946 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2416 0.0584 0.3162 + 2 0.0000 0.0000 -0.1692 0.0286 0.0786 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1838 0.0338 0.0507 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1717 0.0295 0.0423 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -26634,15 +26232,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.3015 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.9112 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8219 -0.8219 -0.1159 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.9901 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7863 -0.7863 -0.1145 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.9248 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1992 0.1992 3.1643 0.0000 0.0000 0.0000 + 10 0.1919 0.1919 3.0440 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -26672,12 +26270,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4970 0.4970 0.3313 + 2 0.0000 0.0000 -0.6408 0.6408 0.4272 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0952 0.0952 0.0634 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0949 -0.0949 -0.0632 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -26685,76 +26283,76 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.4274 eV -510.77 nm f=-0.0000 =2.000 - 1A -> 2A -0.79038 - 1B -> 2B 0.79038 - 1A <- 2A 0.36068 - 1B <- 2B -0.36068 + Excited State 1: 3.000-?Sym -2.5638 eV -483.60 nm f=-0.0000 =2.000 + 1A -> 2A -0.70222 + 1B -> 2B 0.70222 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.997551041399 + Total Energy, E(CIS) = -1.00256235964 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.3498 eV 370.13 nm f=0.3471 =0.000 - 1A -> 2A 0.86068 - 1B -> 2B 0.86068 - 1A <- 2A -0.49095 - 1B <- 2B -0.49095 + Excited State 2: 1.000-?Sym 6.6091 eV 187.60 nm f=2.3229 =0.000 + 1A -> 2A 0.67697 + 1A -> 4A -0.20078 + 1B -> 2B 0.67697 + 1B -> 4B -0.20078 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.8641 eV 125.69 nm f=0.0000 =2.000 - 1A -> 3A -0.69622 - 1A -> 5A -0.11894 - 1B -> 3B 0.69622 - 1B -> 5B 0.11894 + Excited State 3: 3.000-?Sym 9.9283 eV 124.88 nm f=0.0000 =2.000 + 1A -> 3A -0.69610 + 1A -> 5A -0.11489 + 1B -> 3B 0.69610 + 1B -> 5B 0.11489 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.7284 eV 115.57 nm f=0.0000 =2.000 - 1A -> 2A -0.10262 - 1A -> 4A 0.70187 - 1B -> 2B 0.10262 - 1B -> 4B -0.70187 + Excited State 4: 3.000-?Sym 10.8480 eV 114.29 nm f=0.0000 =2.000 + 1A -> 4A 0.70078 + 1B -> 4B -0.70078 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.7429 eV 105.58 nm f=0.0000 =0.000 - 1A -> 3A 0.70604 - 1B -> 3B 0.70604 + Excited State 5: 1.000-?Sym 11.7993 eV 105.08 nm f=0.0000 =0.000 + 1A -> 3A 0.70539 + 1B -> 3B 0.70539 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.0966 eV 102.49 nm f=0.0794 =0.000 - 1A -> 4A 0.70746 - 1B -> 4B 0.70746 + Excited State 6: 3.000-?Sym 12.5409 eV 98.86 nm f=0.0000 =2.000 + 1A -> 3A -0.11507 + 1A -> 5A 0.69743 + 1B -> 3B 0.11507 + 1B -> 5B -0.69743 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.4990 eV 99.20 nm f=0.0000 =2.000 - 1A -> 3A -0.11861 - 1A -> 5A 0.69735 - 1B -> 3B 0.11861 - 1B -> 5B -0.69735 + Excited State 7: 1.000-?Sym 12.6541 eV 97.98 nm f=0.0946 =0.000 + 1A -> 2A 0.19942 + 1A -> 4A 0.67773 + 1B -> 2B 0.19942 + 1B -> 4B 0.67773 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.1333 eV 87.72 nm f=0.0000 =2.000 - 1A -> 6A -0.70013 - 1B -> 6B 0.60502 - 1B -> 7B 0.36606 + Excited State 8: 3.000-?Sym 14.1717 eV 87.49 nm f=0.0000 =2.000 + 1A -> 6A -0.54554 + 1A -> 7A -0.44930 + 1B -> 6B 0.32551 + 1B -> 7B 0.62732 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.1333 eV 87.72 nm f=0.0000 =2.000 - 1A -> 7A -0.70013 - 1B -> 6B -0.36606 - 1B -> 7B 0.60502 + Excited State 9: 3.000-?Sym 14.1717 eV 87.49 nm f=0.0000 =2.000 + 1A -> 6A 0.44930 + 1A -> 7A -0.54554 + 1B -> 6B -0.62732 + 1B -> 7B 0.32551 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.4397 eV 85.86 nm f=0.0000 =0.000 - 1A -> 5A 0.70579 - 1B -> 5B 0.70579 + Excited State 10: 1.000-?Sym 14.4792 eV 85.63 nm f=0.0000 =0.000 + 1A -> 5A 0.70542 + 1B -> 5B 0.70542 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 5.6 + Leave Link 914 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 48 5.480206 - Leave Link 108 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -26777,7 +26375,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 119.2521047 119.2521047 - Leave Link 202 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -26791,7 +26389,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -26802,14 +26400,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:24 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -26826,7 +26424,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.952185911140314 - Leave Link 401 at Mon Jan 11 09:44:25 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:26 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -26926,7 +26524,7 @@ KE= 7.441333138664D-01 PE=-2.128934993490D+00 EE= 2.965828905786D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:26 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:04:28 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -26938,10 +26536,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12356184D+02 - Leave Link 801 at Mon Jan 11 09:44:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:28 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -26953,45 +26551,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -2.369194658938659 - Root 2 : 3.251789938453151 - Root 3 : 9.788032021603122 - Root 4 : 10.699495281724880 - Root 5 : 11.686855650231490 - Root 6 : 12.068202388499790 - Root 7 : 12.545263873671410 - Root 8 : 14.163351126252630 - Root 9 : 14.163351126254200 - Root 10 : 14.446011559258380 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.634831207880978 + Root 2 : 6.599694484029082 + Root 3 : 9.853012631060125 + Root 4 : 10.820623283347810 + Root 5 : 11.744711413301320 + Root 6 : 12.586839099709370 + Root 7 : 12.632987959548500 + Root 8 : 14.201684851379810 + Root 9 : 14.201684851382650 + Root 10 : 14.484676967167190 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001360595047921 - Root 8 not converged, maximum delta is 0.465927130085410 - Root 9 not converged, maximum delta is 0.465927130085405 - Root 10 not converged, maximum delta is 0.001236839728024 + Root 3 not converged, maximum delta is 0.001310012014372 + Root 4 not converged, maximum delta is 0.003673812339469 + Root 5 not converged, maximum delta is 0.001633026312796 + Root 6 not converged, maximum delta is 0.003070657882106 + Root 7 not converged, maximum delta is 0.004990554511188 + Root 8 not converged, maximum delta is 0.007637092830412 + Root 9 not converged, maximum delta is 0.007637092827580 + Root 10 not converged, maximum delta is 0.003154098164639 Excitation Energies [eV] at current iteration: - Root 1 : -2.369212813195286 Change is -0.000018154256627 - Root 2 : 3.251727405506426 Change is -0.000062532946725 - Root 3 : 9.787904611655756 Change is -0.000127409947365 - Root 4 : 10.699257943645520 Change is -0.000237338079361 - Root 5 : 11.686756406269850 Change is -0.000099243961645 - Root 6 : 12.067907993294790 Change is -0.000294395204995 - Root 7 : 12.544712354237030 Change is -0.000551519434374 - Root 8 : 14.163253784108080 Change is -0.000097342144553 - Root 9 : 14.163253784108420 Change is -0.000097342145788 - Root 10 : 14.445548172277250 Change is -0.000463386981133 - Iteration 3 Dimension 48 NMult 40 NNew 8 + Root 1 : -2.634865496680636 Change is -0.000034288799659 + Root 2 : 6.599550216982135 Change is -0.000144267046947 + Root 3 : 9.852821390200866 Change is -0.000191240859258 + Root 4 : 10.819954571285910 Change is -0.000668712061907 + Root 5 : 11.744447533741790 Change is -0.000263879559523 + Root 6 : 12.585307369326080 Change is -0.001531730383293 + Root 7 : 12.632009030701320 Change is -0.000978928847180 + Root 8 : 14.201501736167390 Change is -0.000183115212431 + Root 9 : 14.201501736170230 Change is -0.000183115212419 + Root 10 : 14.483486813634080 Change is -0.001190153533111 + Iteration 3 Dimension 28 NMult 20 NNew 8 CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. @@ -27001,70 +26601,92 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.299971317378993 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.299971317378607 + Root 8 not converged, maximum delta is 0.010208194829487 + Root 9 not converged, maximum delta is 0.010208194831272 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.369212813195356 Change is -0.000000000000069 - Root 2 : 3.251727405506249 Change is -0.000000000000177 - Root 3 : 9.787904445141086 Change is -0.000000166514671 - Root 4 : 10.699257943645550 Change is 0.000000000000038 - Root 5 : 11.686756341979760 Change is -0.000000064290081 - Root 6 : 12.067907993294830 Change is 0.000000000000041 - Root 7 : 12.544712048979640 Change is -0.000000305257394 - Root 8 : 14.163253695456810 Change is -0.000000088651610 - Root 9 : 14.163253695457790 Change is -0.000000088650286 - Root 10 : 14.445547914004160 Change is -0.000000258273080 + Root 1 : -2.634865550867342 Change is -0.000000054186706 + Root 2 : 6.599550202727589 Change is -0.000000014254546 + Root 3 : 9.852820268196355 Change is -0.000001122004511 + Root 4 : 10.819934522138080 Change is -0.000020049147830 + Root 5 : 11.744447067478930 Change is -0.000000466262859 + Root 6 : 12.585304533609940 Change is -0.000002835716141 + Root 7 : 12.631987249464490 Change is -0.000021781236826 + Root 8 : 14.201501293796890 Change is -0.000000442370494 + Root 9 : 14.201501293799780 Change is -0.000000442370452 + Root 10 : 14.483485641478990 Change is -0.000001172155091 + Iteration 4 Dimension 30 NMult 28 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 has converged. + Root 9 has converged. + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -2.634865550867354 Change is -0.000000000000012 + Root 2 : 6.599550202727583 Change is -0.000000000000006 + Root 3 : 9.852820268196385 Change is 0.000000000000030 + Root 4 : 10.819934522138120 Change is 0.000000000000042 + Root 5 : 11.744447067478960 Change is 0.000000000000024 + Root 6 : 12.585304533609920 Change is -0.000000000000018 + Root 7 : 12.631987249464500 Change is 0.000000000000012 + Root 8 : 14.201501293071020 Change is -0.000000000725873 + Root 9 : 14.201501293073840 Change is -0.000000000725939 + Root 10 : 14.483485641478870 Change is -0.000000000000121 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.285 Y2= 0.285 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.516 Y2= 0.516 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0556 4.2255 0.3366 + 2 0.0000 0.0000 3.8472 14.8008 2.3931 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5277 0.2785 0.0823 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.5703 0.3252 0.1007 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2338 0.0546 0.3048 + 2 0.0000 0.0000 -0.1628 0.0265 0.0729 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1864 0.0347 0.0522 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.1748 0.0306 0.0439 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -27083,15 +26705,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.2810 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8923 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.8097 -0.8097 -0.0465 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.0213 0.0000 0.0000 0.0000 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 5 -0.7740 -0.7740 -0.0488 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.9581 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2167 0.2167 3.2265 0.0000 0.0000 0.0000 + 10 0.2091 0.2091 3.1056 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -27121,12 +26743,12 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4805 0.4805 0.3203 + 2 0.0000 0.0000 -0.6264 0.6264 0.4176 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0984 0.0984 0.0656 - 7 0.0000 0.0000 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.0000 0.0000 0.0000 + 7 0.0000 0.0000 0.0997 -0.0997 -0.0665 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -27134,78 +26756,76 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.3692 eV -523.31 nm f=-0.0000 =2.000 - 1A -> 2A -0.79763 - 1B -> 2B 0.79763 - 1A <- 2A 0.37599 - 1B <- 2B -0.37599 + Excited State 1: 3.000-?Sym -2.6349 eV -470.55 nm f=-0.0000 =2.000 + 1A -> 2A -0.70231 + 1B -> 2B 0.70231 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.992810862139 + Total Energy, E(CIS) = -1.00257342104 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.2517 eV 381.29 nm f=0.3366 =0.000 - 1A -> 2A 0.86902 - 1B -> 2B 0.86902 - 1A <- 2A -0.50537 - 1B <- 2B -0.50537 + Excited State 2: 1.000-?Sym 6.5996 eV 187.87 nm f=2.3931 =0.000 + 1A -> 2A 0.67641 + 1A -> 4A -0.20246 + 1B -> 2B 0.67641 + 1B -> 4B -0.20246 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.7879 eV 126.67 nm f=0.0000 =2.000 - 1A -> 3A -0.69710 - 1A -> 5A -0.11407 - 1B -> 3B 0.69710 - 1B -> 5B 0.11407 + Excited State 3: 3.000-?Sym 9.8528 eV 125.84 nm f=0.0000 =2.000 + 1A -> 3A -0.69684 + 1A -> 5A -0.11054 + 1B -> 3B 0.69684 + 1B -> 5B 0.11054 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.6993 eV 115.88 nm f=0.0000 =2.000 - 1A -> 2A -0.10209 - 1A -> 4A 0.70206 - 1B -> 2B 0.10209 - 1B -> 4B -0.70206 + Excited State 4: 3.000-?Sym 10.8199 eV 114.59 nm f=0.0000 =2.000 + 1A -> 4A 0.70089 + 1B -> 4B -0.70089 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.6868 eV 106.09 nm f=0.0000 =0.000 - 1A -> 3A 0.70604 - 1B -> 3B 0.70604 + Excited State 5: 1.000-?Sym 11.7444 eV 105.57 nm f=0.0000 =0.000 + 1A -> 3A 0.70537 + 1B -> 3B 0.70537 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.0679 eV 102.74 nm f=0.0823 =0.000 - 1A -> 4A 0.70750 - 1B -> 4B 0.70750 - - Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.5447 eV 98.83 nm f=0.0000 =2.000 - 1A -> 3A -0.11364 + Excited State 6: 3.000-?Sym 12.5853 eV 98.52 nm f=0.0000 =2.000 + 1A -> 3A -0.11058 1A -> 5A 0.69814 - 1B -> 3B 0.11364 + 1B -> 3B 0.11058 1B -> 5B -0.69814 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.1633 eV 87.54 nm f=0.0000 =2.000 - 1A -> 6A -0.44096 - 1A -> 7A -0.55280 - 1B -> 6B 0.44096 - 1B -> 7B 0.55280 + Excited State 7: 1.000-?Sym 12.6320 eV 98.15 nm f=0.1007 =0.000 + 1A -> 2A 0.20097 + 1A -> 4A 0.67720 + 1B -> 2B 0.20097 + 1B -> 4B 0.67720 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.1633 eV 87.54 nm f=0.0000 =2.000 - 1A -> 6A 0.55280 - 1A -> 7A -0.44096 - 1B -> 6B -0.55280 - 1B -> 7B 0.44096 + Excited State 8: 3.000-?Sym 14.2015 eV 87.30 nm f=0.0000 =2.000 + 1A -> 6A 0.63527 + 1A -> 7A 0.30971 + 1B -> 6B -0.63526 + 1B -> 7B -0.30972 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.4455 eV 85.83 nm f=0.0000 =0.000 - 1A -> 5A 0.70576 - 1B -> 5B 0.70576 + Excited State 9: 3.000-?Sym 14.2015 eV 87.30 nm f=0.0000 =2.000 + 1A -> 6A 0.30971 + 1A -> 7A -0.63527 + 1B -> 6B -0.30972 + 1B -> 7B 0.63526 + + Excited state symmetry could not be determined. + Excited State 10: 1.000-?Sym 14.4835 eV 85.60 nm f=0.0000 =0.000 + 1A -> 5A 0.70541 + 1B -> 5B 0.70541 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 4.4 + Leave Link 914 at Wed Jan 20 17:04:32 2021, MaxMem= 33554432 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 49 5.574692 - Leave Link 108 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -27228,7 +26848,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 115.2439185 115.2439185 - Leave Link 202 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -27242,7 +26862,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -27253,14 +26873,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:31 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -27277,7 +26897,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.950597643730979 - Leave Link 401 at Mon Jan 11 09:44:32 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:33 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -27377,7 +26997,7 @@ KE= 7.461965497532D-01 PE=-2.122735006074D+00 EE= 2.938932787449D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:33 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:04:35 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -27389,10 +27009,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12366772D+02 - Leave Link 801 at Mon Jan 11 09:44:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:35 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -27404,47 +27024,49 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 6 was old state 7 + New state 7 was old state 6 Excitation Energies [eV] at current iteration: - Root 1 : -2.311506159571387 - Root 2 : 3.156594262163163 - Root 3 : 9.713231805997667 - Root 4 : 10.671718720573780 - Root 5 : 11.628169956772040 - Root 6 : 12.041309999493940 - Root 7 : 12.604984416291790 - Root 8 : 14.191510127516180 - Root 9 : 14.191510127517490 - Root 10 : 14.471281301273820 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.702302799491714 + Root 2 : 6.591962317074505 + Root 3 : 9.778703194929664 + Root 4 : 10.793955854918270 + Root 5 : 11.687097960510300 + Root 6 : 12.612871633624350 + Root 7 : 12.645451304067020 + Root 8 : 14.229649539667720 + Root 9 : 14.229649539677880 + Root 10 : 14.508498500241800 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001059647238572 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001039720531738 - Root 7 not converged, maximum delta is 0.001387299922199 - Root 8 not converged, maximum delta is 0.183954192850839 - Root 9 not converged, maximum delta is 0.183954192850595 - Root 10 not converged, maximum delta is 0.001219946010711 + Root 3 not converged, maximum delta is 0.001230087510570 + Root 4 not converged, maximum delta is 0.003704229559119 + Root 5 not converged, maximum delta is 0.001626596511249 + Root 6 not converged, maximum delta is 0.005116409773673 + Root 7 not converged, maximum delta is 0.002726978386276 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002811131902203 Excitation Energies [eV] at current iteration: - Root 1 : -2.311523486160623 Change is -0.000017326589235 - Root 2 : 3.156538636387408 Change is -0.000055625775755 - Root 3 : 9.713106297123270 Change is -0.000125508874398 - Root 4 : 10.671465707687210 Change is -0.000253012886570 - Root 5 : 11.628069693560920 Change is -0.000100263211118 - Root 6 : 12.041044924529030 Change is -0.000265074964903 - Root 7 : 12.604438978650110 Change is -0.000545437641687 - Root 8 : 14.191422588771910 Change is -0.000087538744265 - Root 9 : 14.191422588773190 Change is -0.000087538744305 - Root 10 : 14.470858690678180 Change is -0.000422610595642 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -2.702339822573061 Change is -0.000037023081346 + Root 2 : 6.591828103606607 Change is -0.000134213467897 + Root 3 : 9.778547212651667 Change is -0.000155982277997 + Root 4 : 10.793293990322230 Change is -0.000661864596040 + Root 5 : 11.686896074882050 Change is -0.000201885628257 + Root 6 : 12.611885670021350 Change is -0.000985963603000 + Root 7 : 12.643935320894970 Change is -0.001515983172046 + Root 8 : 14.229511601647220 Change is -0.000137938020498 + Root 9 : 14.229511601657380 Change is -0.000137938020498 + Root 10 : 14.507394318911720 Change is -0.001104181330079 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -27452,79 +27074,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.214975557949683 - Root 9 not converged, maximum delta is 0.214975557953470 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.311516704115279 Change is 0.000006782045344 - Root 2 : 3.156538624710309 Change is -0.000000011677099 - Root 3 : 9.713106201337073 Change is -0.000000095786197 - Root 4 : 10.671465457004470 Change is -0.000000250682745 - Root 5 : 11.628069646680650 Change is -0.000000046880275 - Root 6 : 12.041044284440640 Change is -0.000000640088396 - Root 7 : 12.604438692830820 Change is -0.000000285819289 - Root 8 : 14.191422505779230 Change is -0.000000082992679 - Root 9 : 14.191422505779790 Change is -0.000000082993398 - Root 10 : 14.470858592047180 Change is -0.000000098631000 - Iteration 4 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.372147225703186 - Root 9 not converged, maximum delta is 0.372147225706508 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.311516704115403 Change is -0.000000000000125 - Root 2 : 3.156538624710231 Change is -0.000000000000078 - Root 3 : 9.713106201337039 Change is -0.000000000000033 - Root 4 : 10.671465457004490 Change is 0.000000000000017 - Root 5 : 11.628069646680980 Change is 0.000000000000332 - Root 6 : 12.041044284440600 Change is -0.000000000000033 - Root 7 : 12.604438692830810 Change is -0.000000000000006 - Root 8 : 14.191422505518690 Change is -0.000000000260540 - Root 9 : 14.191422505522570 Change is -0.000000000257220 - Root 10 : 14.470858592047050 Change is -0.000000000000130 + Root 1 : -2.702339882406628 Change is -0.000000059833567 + Root 2 : 6.591828084338262 Change is -0.000000019268345 + Root 3 : 9.778546232784910 Change is -0.000000979866757 + Root 4 : 10.793272848033250 Change is -0.000021142288979 + Root 5 : 11.686895622903550 Change is -0.000000451978501 + Root 6 : 12.611862964099600 Change is -0.000022705921743 + Root 7 : 12.643932695008630 Change is -0.000002625886343 + Root 8 : 14.229511601647270 Change is 0.000000000000048 + Root 9 : 14.229511601657390 Change is 0.000000000000006 + Root 10 : 14.507393055774550 Change is -0.000001263137172 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.309 Y2= 0.309 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.546 Y2= 0.546 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.021 Y2= 0.021 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0541 4.2192 0.3263 + 2 0.0000 0.0000 3.9066 15.2612 2.4646 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5371 0.2885 0.0851 + 6 0.0000 0.0000 0.5890 0.3470 0.1072 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -27532,11 +27130,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2260 0.0511 0.2936 + 2 0.0000 0.0000 -0.1566 0.0245 0.0675 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1886 0.0356 0.0536 + 6 0.0000 0.0000 0.1778 0.0316 0.0455 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -27556,15 +27154,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.2601 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8732 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7979 -0.7979 0.0188 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.0516 0.0000 0.0000 0.0000 + 5 -0.7622 -0.7622 0.0135 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 0.9911 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2315 0.2315 3.2895 0.0000 0.0000 0.0000 + 10 0.2236 0.2236 3.1682 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -27594,11 +27192,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4643 0.4643 0.3095 + 2 0.0000 0.0000 -0.6119 0.6119 0.4080 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1013 0.1013 0.0675 + 6 0.0000 0.0000 0.1047 -0.1047 -0.0698 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -27607,74 +27205,76 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.3115 eV -536.38 nm f=-0.0000 =2.000 - 1A -> 2A -0.80510 - 1B -> 2B 0.80510 - 1A <- 2A 0.39131 - 1B <- 2B -0.39131 + Excited State 1: 3.000-?Sym -2.7023 eV -458.80 nm f=-0.0000 =2.000 + 1A -> 2A -0.70239 + 1B -> 2B 0.70239 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.988209752490 + Total Energy, E(CIS) = -1.00257224064 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.1565 eV 392.79 nm f=0.3263 =0.000 - 1A -> 2A 0.87760 - 1B -> 2B 0.87760 - 1A <- 2A -0.51994 - 1B <- 2B -0.51994 + Excited State 2: 1.000-?Sym 6.5918 eV 188.09 nm f=2.4646 =0.000 + 1A -> 2A 0.67583 + 1A -> 4A -0.20416 + 1B -> 2B 0.67583 + 1B -> 4B -0.20416 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.7131 eV 127.65 nm f=0.0000 =2.000 - 1A -> 3A -0.69817 - 1A -> 5A -0.10771 - 1B -> 3B 0.69817 - 1B -> 5B 0.10771 + Excited State 3: 3.000-?Sym 9.7785 eV 126.79 nm f=0.0000 =2.000 + 1A -> 3A -0.69779 + 1A -> 5A -0.10467 + 1B -> 3B 0.69779 + 1B -> 5B 0.10467 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.6715 eV 116.18 nm f=0.0000 =2.000 - 1A -> 2A -0.10163 - 1A -> 4A 0.70223 - 1B -> 2B 0.10163 - 1B -> 4B -0.70223 + Excited State 4: 3.000-?Sym 10.7933 eV 114.87 nm f=0.0000 =2.000 + 1A -> 4A 0.70099 + 1B -> 4B -0.70099 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.6281 eV 106.62 nm f=0.0000 =0.000 - 1A -> 3A 0.70609 - 1B -> 3B 0.70609 + Excited State 5: 1.000-?Sym 11.6869 eV 106.09 nm f=0.0000 =0.000 + 1A -> 3A 0.70538 + 1B -> 3B 0.70538 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.0410 eV 102.97 nm f=0.0851 =0.000 - 1A -> 4A 0.70754 - 1B -> 4B 0.70754 + Excited State 6: 1.000-?Sym 12.6119 eV 98.31 nm f=0.1072 =0.000 + 1A -> 2A 0.20254 + 1A -> 4A 0.67665 + 1B -> 2B 0.20254 + 1B -> 4B 0.67665 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.6044 eV 98.37 nm f=0.0000 =2.000 - 1A -> 3A -0.10719 - 1A -> 5A 0.69912 - 1B -> 3B 0.10719 - 1B -> 5B -0.69912 + Excited State 7: 3.000-?Sym 12.6439 eV 98.06 nm f=0.0000 =2.000 + 1A -> 3A -0.10460 + 1A -> 5A 0.69905 + 1B -> 3B 0.10460 + 1B -> 5B -0.69905 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.1914 eV 87.37 nm f=0.0000 =2.000 - 1A -> 6A -0.70712 - 1B -> 7B 0.70712 + Excited State 8: 3.000-?Sym 14.2295 eV 87.13 nm f=0.0000 =2.000 + 1A -> 6A 0.56368 + 1A -> 7A -0.42632 + 1B -> 6B 0.42645 + 1B -> 7B -0.56358 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.1914 eV 87.37 nm f=0.0000 =2.000 - 1A -> 7A -0.70712 - 1B -> 6B 0.70712 + Excited State 9: 3.000-?Sym 14.2295 eV 87.13 nm f=0.0000 =2.000 + 1A -> 6A -0.42632 + 1A -> 7A -0.56368 + 1B -> 6B 0.56358 + 1B -> 7B 0.42645 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.4709 eV 85.68 nm f=0.0000 =0.000 - 1A -> 5A 0.70578 - 1B -> 5B 0.70578 + Excited State 10: 1.000-?Sym 14.5074 eV 85.46 nm f=0.0000 =0.000 + 1A -> 5A 0.70543 + 1B -> 5B 0.70543 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 5.1 + Leave Link 914 at Wed Jan 20 17:04:38 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 50 5.669178 - Leave Link 108 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -27697,7 +27297,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 111.4344667 111.4344667 - Leave Link 202 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -27711,7 +27311,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -27722,14 +27322,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:40 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -27747,7 +27347,7 @@ Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479188 trying DSYEV. Harris En=-0.949105548220661 - Leave Link 401 at Mon Jan 11 09:44:41 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:39 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -27860,7 +27460,7 @@ KE= 7.482794639594D-01 PE=-2.116872902608D+00 EE= 2.913038701916D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:42 2021, MaxMem= 33554432 cpu: 1.0 + Leave Link 502 at Wed Jan 20 17:04:40 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -27872,10 +27472,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12375849D+02 - Leave Link 801 at Mon Jan 11 09:44:43 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:40 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -27887,47 +27487,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.254411222960013 - Root 2 : 3.064168374773003 - Root 3 : 9.640577855327004 - Root 4 : 10.645242147406690 - Root 5 : 11.567521488707040 - Root 6 : 12.016208221840340 - Root 7 : 12.676977226205770 - Root 8 : 14.217741466536220 - Root 9 : 14.217741466537350 - Root 10 : 14.514448904992760 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.766343230120804 + Root 2 : 6.585852200212150 + Root 3 : 9.706321856679223 + Root 4 : 10.768618234428540 + Root 5 : 11.627467158508950 + Root 6 : 12.594678183526900 + Root 7 : 12.716446447609600 + Root 8 : 14.255764760211260 + Root 9 : 14.255764760212750 + Root 10 : 14.550298083358140 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 not converged, maximum delta is 0.001004624397743 - Root 4 not converged, maximum delta is 0.001130441988860 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001106721412614 - Root 7 not converged, maximum delta is 0.001372558723183 - Root 8 not converged, maximum delta is 0.018002186187698 - Root 9 not converged, maximum delta is 0.018002186186834 - Root 10 not converged, maximum delta is 0.001160463030770 + Root 3 not converged, maximum delta is 0.001120998884121 + Root 4 not converged, maximum delta is 0.003692635442853 + Root 5 not converged, maximum delta is 0.001575862407977 + Root 6 not converged, maximum delta is 0.005212672932684 + Root 7 not converged, maximum delta is 0.002760245787710 + Root 8 not converged, maximum delta is 0.003166671081307 + Root 9 not converged, maximum delta is 0.003166671081546 + Root 10 not converged, maximum delta is 0.002408942408146 Excitation Energies [eV] at current iteration: - Root 1 : -2.254431254527750 Change is -0.000020031567737 - Root 2 : 3.064115716801681 Change is -0.000052657971323 - Root 3 : 9.640405577039161 Change is -0.000172278287843 - Root 4 : 10.644978466527650 Change is -0.000263680879047 - Root 5 : 11.567420116945710 Change is -0.000101371761337 - Root 6 : 12.015948195370210 Change is -0.000260026470138 - Root 7 : 12.676414793515820 Change is -0.000562432689943 - Root 8 : 14.217672603360570 Change is -0.000068863175652 - Root 9 : 14.217672603361700 Change is -0.000068863175646 - Root 10 : 14.514042145395770 Change is -0.000406759596997 - Iteration 3 Dimension 54 NMult 40 NNew 14 - CISAX will form 14 AO SS matrices at one time. - NMat= 14 NSing= 14 JSym2X= 0. + Root 1 : -2.766415353262447 Change is -0.000072123141643 + Root 2 : 6.585722427404956 Change is -0.000129772807194 + Root 3 : 9.706148995488123 Change is -0.000172861191100 + Root 4 : 10.767972723835960 Change is -0.000645510592575 + Root 5 : 11.627272139850690 Change is -0.000195018658269 + Root 6 : 12.593691923427790 Change is -0.000986260099105 + Root 7 : 12.715060041449450 Change is -0.001386406160141 + Root 8 : 14.255626958305340 Change is -0.000137801905920 + Root 9 : 14.255626958306830 Change is -0.000137801905920 + Root 10 : 14.549270175015730 Change is -0.001027908342407 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -27935,81 +27535,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.284148417816134 - Root 9 not converged, maximum delta is 0.284148417809924 + Root 8 not converged, maximum delta is 0.007864361192056 + Root 9 not converged, maximum delta is 0.007864361192199 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.254428201999544 Change is 0.000003052528206 - Root 2 : 3.064115710510307 Change is -0.000000006291374 - Root 3 : 9.640405324128420 Change is -0.000000252910741 - Root 4 : 10.644978215758320 Change is -0.000000250769329 - Root 5 : 11.567420042887550 Change is -0.000000074058159 - Root 6 : 12.015947478460160 Change is -0.000000716910043 - Root 7 : 12.676414446605050 Change is -0.000000346910774 - Root 8 : 14.217672497407920 Change is -0.000000105952649 - Root 9 : 14.217672497408660 Change is -0.000000105953039 - Root 10 : 14.514041778455430 Change is -0.000000366940339 - Iteration 4 Dimension 56 NMult 54 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.085622216963347 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.085622216966757 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.254428201999489 Change is 0.000000000000055 - Root 2 : 3.064115710510173 Change is -0.000000000000134 - Root 3 : 9.640405324128350 Change is -0.000000000000069 - Root 4 : 10.644978215758300 Change is -0.000000000000015 - Root 5 : 11.567420042887320 Change is -0.000000000000227 - Root 6 : 12.015947478460140 Change is -0.000000000000027 - Root 7 : 12.676414446605040 Change is -0.000000000000014 - Root 8 : 14.217672497099030 Change is -0.000000000309630 - Root 9 : 14.217672497100770 Change is -0.000000000307143 - Root 10 : 14.514041778455130 Change is -0.000000000000299 + Root 1 : -2.766415442941629 Change is -0.000000089679181 + Root 2 : 6.585722401689090 Change is -0.000000025715866 + Root 3 : 9.706148148226536 Change is -0.000000847261587 + Root 4 : 10.767949648322160 Change is -0.000023075513803 + Root 5 : 11.627271721631150 Change is -0.000000418219537 + Root 6 : 12.593668388119920 Change is -0.000023535307874 + Root 7 : 12.715057793672980 Change is -0.000002247776478 + Root 8 : 14.255626576442280 Change is -0.000000381863068 + Root 9 : 14.255626576443740 Change is -0.000000381863092 + Root 10 : 14.549268874432390 Change is -0.000001300583347 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.333 Y2= 0.333 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.577 Y2= 0.577 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.012 Y2= 0.012 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0520 4.2107 0.3161 + 2 0.0000 0.0000 3.9658 15.7272 2.5375 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5459 0.2980 0.0877 + 6 0.0000 0.0000 0.6086 0.3704 0.1143 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -28017,11 +27591,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2185 0.0477 0.2826 + 2 0.0000 0.0000 -0.1506 0.0227 0.0625 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1907 0.0364 0.0549 + 6 0.0000 0.0000 0.1806 0.0326 0.0470 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -28041,15 +27615,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.2385 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8539 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7868 -0.7868 0.0784 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.0809 0.0000 0.0000 0.0000 + 5 -0.7511 -0.7511 0.0706 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0237 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2434 0.2434 3.3534 0.0000 0.0000 0.0000 + 10 0.2353 0.2353 3.2318 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -28079,11 +27653,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4483 0.4483 0.2989 + 2 0.0000 0.0000 -0.5973 0.5973 0.3982 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1041 0.1041 0.0694 + 6 0.0000 0.0000 0.1099 -0.1099 -0.0733 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -28092,74 +27666,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.2544 eV -549.96 nm f=-0.0000 =2.000 - 1A -> 2A -0.81279 - 1B -> 2B 0.81279 - 1A <- 2A 0.40662 - 1B <- 2B -0.40662 + Excited State 1: 3.000-?Sym -2.7664 eV -448.18 nm f=-0.0000 =2.000 + 1A -> 2A -0.70245 + 1B -> 2B 0.70245 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.983745881174 + Total Energy, E(CIS) = -1.00256106689 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 3.0641 eV 404.63 nm f=0.3161 =0.000 - 1A -> 2A 0.88642 - 1B -> 2B 0.88642 - 1A <- 2A -0.53465 - 1B <- 2B -0.53465 + Excited State 2: 1.000-?Sym 6.5857 eV 188.26 nm f=2.5375 =0.000 + 1A -> 2A 0.67523 + 1A -> 4A -0.20589 + 1B -> 2B 0.67523 + 1B -> 4B -0.20589 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.6404 eV 128.61 nm f=0.0000 =2.000 - 1A -> 3A -0.69931 - 1A -> 5A -0.10039 - 1B -> 3B 0.69931 - 1B -> 5B 0.10039 + Excited State 3: 3.000-?Sym 9.7061 eV 127.74 nm f=0.0000 =2.000 + 1A -> 3A -0.69883 + 1B -> 3B 0.69883 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.6450 eV 116.47 nm f=0.0000 =2.000 - 1A -> 2A -0.10122 - 1A -> 4A 0.70240 - 1B -> 2B 0.10122 - 1B -> 4B -0.70240 + Excited State 4: 3.000-?Sym 10.7679 eV 115.14 nm f=0.0000 =2.000 + 1A -> 4A 0.70108 + 1B -> 4B -0.70108 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.5674 eV 107.18 nm f=0.0000 =0.000 - 1A -> 3A 0.70618 - 1B -> 3B 0.70618 + Excited State 5: 1.000-?Sym 11.6273 eV 106.63 nm f=0.0000 =0.000 + 1A -> 3A 0.70544 + 1B -> 3B 0.70544 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 12.0159 eV 103.18 nm f=0.0877 =0.000 - 1A -> 4A 0.70757 - 1B -> 4B 0.70757 - 1A <- 2A -0.10018 - 1B <- 2B -0.10018 + Excited State 6: 1.000-?Sym 12.5937 eV 98.45 nm f=0.1143 =0.000 + 1A -> 2A 0.20412 + 1A -> 4A 0.67609 + 1B -> 2B 0.20412 + 1B -> 4B 0.67609 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.6764 eV 97.81 nm f=0.0000 =2.000 - 1A -> 5A 0.70018 - 1B -> 5B -0.70018 + Excited State 7: 3.000-?Sym 12.7151 eV 97.51 nm f=0.0000 =2.000 + 1A -> 5A 0.70003 + 1B -> 5B -0.70003 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.2177 eV 87.20 nm f=0.0000 =2.000 - 1A -> 6A -0.70241 - 1B -> 6B 0.70241 + Excited State 8: 3.000-?Sym 14.2556 eV 86.97 nm f=0.0000 =2.000 + 1A -> 6A 0.37875 + 1A -> 7A 0.59668 + 1B -> 6B -0.37875 + 1B -> 7B -0.59668 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.2177 eV 87.20 nm f=0.0000 =2.000 - 1A -> 7A 0.70241 - 1B -> 7B -0.70241 + Excited State 9: 3.000-?Sym 14.2556 eV 86.97 nm f=0.0000 =2.000 + 1A -> 6A -0.59668 + 1A -> 7A 0.37875 + 1B -> 6B 0.59668 + 1B -> 7B -0.37875 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.5140 eV 85.42 nm f=0.0000 =0.000 - 1A -> 5A 0.70583 - 1B -> 5B 0.70583 + Excited State 10: 1.000-?Sym 14.5493 eV 85.22 nm f=0.0000 =0.000 + 1A -> 5A 0.70549 + 1B -> 5B 0.70549 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 5.2 + Leave Link 914 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 51 5.763665 - Leave Link 108 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -28182,7 +27754,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 107.8108251 107.8108251 - Leave Link 202 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -28196,7 +27768,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -28207,14 +27779,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -28231,7 +27803,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.947702967776216 - Leave Link 401 at Mon Jan 11 09:44:49 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:45 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -28332,7 +27904,7 @@ KE= 7.503736022850D-01 PE=-2.111325644819D+00 EE= 2.888105544341D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:51 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:04:46 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -28344,10 +27916,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12382974D+02 - Leave Link 801 at Mon Jan 11 09:44:51 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:46 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -28359,47 +27931,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.197997065196772 - Root 2 : 2.974407412973209 - Root 3 : 9.570489850004369 - Root 4 : 10.620035500900460 - Root 5 : 11.505601156561330 - Root 6 : 11.992834147803910 - Root 7 : 12.759293870302290 - Root 8 : 14.242025572313000 - Root 9 : 14.242025572314600 - Root 10 : 14.573390997093130 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.827228485380845 + Root 2 : 6.581212130029574 + Root 3 : 9.636409914513301 + Root 4 : 10.744578997199130 + Root 5 : 11.566466813842480 + Root 6 : 12.578367235297940 + Root 7 : 12.798115389345700 + Root 8 : 14.279885291247500 + Root 9 : 14.279885291249390 + Root 10 : 14.607999671812020 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001207174843757 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001155401713133 - Root 7 not converged, maximum delta is 0.001451322294662 - Root 8 not converged, maximum delta is 0.017648619143472 - Root 9 not converged, maximum delta is 0.017648619143266 - Root 10 not converged, maximum delta is 0.001053461807570 + Root 3 not converged, maximum delta is 0.001002368345395 + Root 4 not converged, maximum delta is 0.003671893035102 + Root 5 not converged, maximum delta is 0.001484965256274 + Root 6 not converged, maximum delta is 0.005275165892772 + Root 7 not converged, maximum delta is 0.003247072060000 + Root 8 not converged, maximum delta is 0.001331049863971 + Root 9 not converged, maximum delta is 0.001331049864050 + Root 10 not converged, maximum delta is 0.002634461022704 Excitation Energies [eV] at current iteration: - Root 1 : -2.198017997965162 Change is -0.000020932768391 - Root 2 : 2.974356171913648 Change is -0.000051241059562 - Root 3 : 9.570345492292534 Change is -0.000144357711834 - Root 4 : 10.619760717552650 Change is -0.000274783347815 - Root 5 : 11.505524030604810 Change is -0.000077125956521 - Root 6 : 11.992575239061180 Change is -0.000258908742726 - Root 7 : 12.758778463960280 Change is -0.000515406342010 - Root 8 : 14.241921380656290 Change is -0.000104191656717 - Root 9 : 14.241921380657880 Change is -0.000104191656717 - Root 10 : 14.573008725224440 Change is -0.000382271868682 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -2.827289015871141 Change is -0.000060530490296 + Root 2 : 6.581083443565045 Change is -0.000128686464529 + Root 3 : 9.636204409681426 Change is -0.000205504831876 + Root 4 : 10.743954555603800 Change is -0.000624441595334 + Root 5 : 11.566278253052370 Change is -0.000188560790106 + Root 6 : 12.577390364180260 Change is -0.000976871117679 + Root 7 : 12.796787235251550 Change is -0.001328154094149 + Root 8 : 14.279761683215310 Change is -0.000123608032191 + Root 9 : 14.279761683217220 Change is -0.000123608032173 + Root 10 : 14.607037545324720 Change is -0.000962126487296 + Iteration 3 Dimension 28 NMult 20 NNew 8 + CISAX will form 8 AO SS matrices at one time. + NMat= 8 NSing= 8 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -28407,79 +27979,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.454017504194511 - Root 9 not converged, maximum delta is 0.454017504195673 + Root 8 not converged, maximum delta is 0.002104519344554 + Root 9 not converged, maximum delta is 0.002104519344600 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.198015240588410 Change is 0.000002757376752 - Root 2 : 2.974356168131421 Change is -0.000000003782226 - Root 3 : 9.570345370930498 Change is -0.000000121362036 - Root 4 : 10.619760457484140 Change is -0.000000260068512 - Root 5 : 11.505523960897310 Change is -0.000000069707505 - Root 6 : 11.992574623814710 Change is -0.000000615246473 - Root 7 : 12.758778273896670 Change is -0.000000190063608 - Root 8 : 14.241921165521680 Change is -0.000000215134611 - Root 9 : 14.241921165521890 Change is -0.000000215135994 - Root 10 : 14.573008451686750 Change is -0.000000273537695 - Iteration 4 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.151370039525943 - Root 9 not converged, maximum delta is 0.151370039527982 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.198015240588335 Change is 0.000000000000075 - Root 2 : 2.974356168131560 Change is 0.000000000000138 - Root 3 : 9.570345370930525 Change is 0.000000000000026 - Root 4 : 10.619760457484250 Change is 0.000000000000116 - Root 5 : 11.505523960898070 Change is 0.000000000000757 - Root 6 : 11.992574623814730 Change is 0.000000000000027 - Root 7 : 12.758778273896610 Change is -0.000000000000065 - Root 8 : 14.241921164580290 Change is -0.000000000941390 - Root 9 : 14.241921164583110 Change is -0.000000000938770 - Root 10 : 14.573008451686740 Change is -0.000000000000006 + Root 1 : -2.827289136153990 Change is -0.000000120282849 + Root 2 : 6.581083411427241 Change is -0.000000032137803 + Root 3 : 9.636203696909195 Change is -0.000000712772230 + Root 4 : 10.743930974681990 Change is -0.000023580921809 + Root 5 : 11.566277880384480 Change is -0.000000372667890 + Root 6 : 12.577366130312410 Change is -0.000024233867846 + Root 7 : 12.796785461608180 Change is -0.000001773643367 + Root 8 : 14.279761353220850 Change is -0.000000329994454 + Root 9 : 14.279761353222700 Change is -0.000000329994514 + Root 10 : 14.607036257290030 Change is -0.000001288034690 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.358 Y2= 0.358 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.609 Y2= 0.609 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0495 4.2003 0.3061 + 2 0.0000 0.0000 4.0248 16.1986 2.6118 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5540 0.3069 0.0902 + 6 0.0000 0.0000 0.6291 0.3957 0.1219 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -28487,11 +28035,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2111 0.0445 0.2717 + 2 0.0000 0.0000 -0.1448 0.0210 0.0578 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1925 0.0370 0.0560 + 6 0.0000 0.0000 0.1832 0.0336 0.0484 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -28511,15 +28059,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.2165 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8343 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7767 -0.7767 0.1310 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.1093 0.0000 0.0000 0.0000 + 5 -0.7408 -0.7408 0.1212 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0559 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2524 0.2524 3.4184 0.0000 0.0000 0.0000 + 10 0.2441 0.2441 3.2966 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -28549,11 +28097,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4326 0.4326 0.2884 + 2 0.0000 0.0000 -0.5826 0.5826 0.3884 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1066 0.1066 0.0711 + 6 0.0000 0.0000 0.1152 -0.1152 -0.0768 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -28562,76 +28110,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.1980 eV -564.07 nm f=-0.0000 =2.000 - 1A -> 2A -0.82069 - 1B -> 2B 0.82069 - 1A <- 2A 0.42196 - 1B <- 2B -0.42196 + Excited State 1: 3.000-?Sym -2.8273 eV -438.53 nm f=-0.0000 =2.000 + 1A -> 2A -0.70252 + 1B -> 2B 0.70252 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.979416341276 + Total Energy, E(CIS) = -1.00254173243 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.9744 eV 416.84 nm f=0.3061 =0.000 - 1A -> 2A 0.89548 - 1B -> 2B 0.89548 - 1A <- 2A -0.54950 - 1B <- 2B -0.54950 + Excited State 2: 1.000-?Sym 6.5811 eV 188.39 nm f=2.6118 =0.000 + 1A -> 2A 0.67462 + 1A -> 4A -0.20764 + 1B -> 2B 0.67462 + 1B -> 4B -0.20764 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.5703 eV 129.55 nm f=0.0000 =2.000 - 1A -> 3A -0.70044 - 1B -> 3B 0.70044 + Excited State 3: 3.000-?Sym 9.6362 eV 128.66 nm f=0.0000 =2.000 + 1A -> 3A -0.69986 + 1B -> 3B 0.69986 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.6198 eV 116.75 nm f=0.0000 =2.000 - 1A -> 2A -0.10086 - 1A -> 4A 0.70256 - 1B -> 2B 0.10086 - 1B -> 4B -0.70256 + Excited State 4: 3.000-?Sym 10.7439 eV 115.40 nm f=0.0000 =2.000 + 1A -> 4A 0.70117 + 1B -> 4B -0.70117 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.5055 eV 107.76 nm f=0.0000 =0.000 - 1A -> 3A 0.70629 - 1B -> 3B 0.70629 + Excited State 5: 1.000-?Sym 11.5663 eV 107.19 nm f=0.0000 =0.000 + 1A -> 3A 0.70552 + 1B -> 3B 0.70552 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.9926 eV 103.38 nm f=0.0902 =0.000 - 1A -> 4A 0.70760 - 1B -> 4B 0.70760 - 1A <- 2A -0.10068 - 1B <- 2B -0.10068 + Excited State 6: 1.000-?Sym 12.5774 eV 98.58 nm f=0.1219 =0.000 + 1A -> 2A 0.20571 + 1A -> 4A 0.67552 + 1B -> 2B 0.20571 + 1B -> 4B 0.67552 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.7588 eV 97.18 nm f=0.0000 =2.000 - 1A -> 5A 0.70122 - 1B -> 5B -0.70122 + Excited State 7: 3.000-?Sym 12.7968 eV 96.89 nm f=0.0000 =2.000 + 1A -> 5A 0.70101 + 1B -> 5B -0.70101 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.2419 eV 87.06 nm f=0.0000 =2.000 - 1A -> 6A -0.69714 - 1A -> 7A -0.11842 - 1B -> 6B 0.69714 - 1B -> 7B 0.11842 + Excited State 8: 3.000-?Sym 14.2798 eV 86.83 nm f=0.0000 =2.000 + 1A -> 6A 0.65705 + 1A -> 7A -0.26032 + 1B -> 6B -0.65705 + 1B -> 7B 0.26032 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.2419 eV 87.06 nm f=0.0000 =2.000 - 1A -> 6A 0.11842 - 1A -> 7A -0.69714 - 1B -> 6B -0.11842 - 1B -> 7B 0.69714 + Excited State 9: 3.000-?Sym 14.2798 eV 86.83 nm f=0.0000 =2.000 + 1A -> 6A -0.26032 + 1A -> 7A -0.65705 + 1B -> 6B 0.26032 + 1B -> 7B 0.65705 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.5730 eV 85.08 nm f=0.0000 =0.000 - 1A -> 5A 0.70592 - 1B -> 5B 0.70592 + Excited State 10: 1.000-?Sym 14.6070 eV 84.88 nm f=0.0000 =0.000 + 1A -> 5A 0.70557 + 1B -> 5B 0.70557 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 5.0 + Leave Link 914 at Wed Jan 20 17:04:49 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 52 5.858151 - Leave Link 108 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -28654,7 +28198,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 104.3611031 104.3611031 - Leave Link 202 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -28668,7 +28212,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:04:49 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -28679,14 +28223,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -28703,7 +28247,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.946383458381499 - Leave Link 401 at Mon Jan 11 09:44:57 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:50 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -28816,7 +28360,7 @@ KE= 7.524713776905D-01 PE=-2.106071815041D+00 EE= 2.864094101915D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:44:59 2021, MaxMem= 33554432 cpu: 1.0 + Leave Link 502 at Wed Jan 20 17:04:51 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -28828,10 +28372,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12387920D+02 - Leave Link 801 at Mon Jan 11 09:44:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:51 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -28843,71 +28387,69 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.142311651350277 - Root 2 : 2.887213885134848 - Root 3 : 9.503505217624665 - Root 4 : 10.596110164403700 - Root 5 : 11.443249820619450 - Root 6 : 11.971190264188240 - Root 7 : 12.850026995077980 - Root 8 : 14.264196673212880 - Root 9 : 14.264196673215630 - Root 10 : 14.645664867270240 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001389521960423 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001187466350878 - Root 7 not converged, maximum delta is 0.001514168861435 - Root 8 not converged, maximum delta is 0.152119059323650 - Root 9 not converged, maximum delta is 0.152119059323689 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.142341340064822 Change is -0.000029688714545 - Root 2 : 2.887163436861195 Change is -0.000050448273653 - Root 3 : 9.503350639974663 Change is -0.000154577650003 - Root 4 : 10.595812654673520 Change is -0.000297509730181 - Root 5 : 11.443137120156720 Change is -0.000112700462727 - Root 6 : 11.970928800520620 Change is -0.000261463667618 - Root 7 : 12.849546823839720 Change is -0.000480171238259 - Root 8 : 14.264112789569310 Change is -0.000083883643573 - Root 9 : 14.264112789571910 Change is -0.000083883643724 - Root 10 : 14.645316463052570 Change is -0.000348404217663 - Iteration 3 Dimension 50 NMult 40 NNew 10 + Root 1 : -2.885091545189090 + Root 2 : 6.577903523701423 + Root 3 : 9.569308578044069 + Root 4 : 10.721838498116900 + Root 5 : 11.504875637547740 + Root 6 : 12.563951208546020 + Root 7 : 12.888383491029640 + Root 8 : 14.301981426910040 + Root 9 : 14.301981426915790 + Root 10 : 14.679164271468220 + Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. + Root 4 not converged, maximum delta is 0.003594043690022 + Root 5 not converged, maximum delta is 0.001363420283529 + Root 6 not converged, maximum delta is 0.005293745997872 + Root 7 not converged, maximum delta is 0.003684594717598 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003149413870891 + Excitation Energies [eV] at current iteration: + Root 1 : -2.885143110811702 Change is -0.000051565622612 + Root 2 : 6.577774432237869 Change is -0.000129091463554 + Root 3 : 9.569170323173335 Change is -0.000138254870734 + Root 4 : 10.721243125531800 Change is -0.000595372585104 + Root 5 : 11.504666046513640 Change is -0.000209591034106 + Root 6 : 12.562994023193110 Change is -0.000957185352914 + Root 7 : 12.887099420479880 Change is -0.001284070549764 + Root 8 : 14.301856911164380 Change is -0.000124515745665 + Root 9 : 14.301856911170140 Change is -0.000124515745653 + Root 10 : 14.678255689353180 Change is -0.000908582115038 + Iteration 3 Dimension 25 NMult 20 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.465015440734718 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.465015440734185 + Root 8 not converged, maximum delta is 0.001724865299393 + Root 9 not converged, maximum delta is 0.001724865299393 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.142337217203935 Change is 0.000004122860887 - Root 2 : 2.887163434372274 Change is -0.000000002488921 - Root 3 : 9.503350508214650 Change is -0.000000131760012 - Root 4 : 10.595812393378380 Change is -0.000000261295137 - Root 5 : 11.443137120157930 Change is 0.000000000001207 - Root 6 : 11.970928236810790 Change is -0.000000563709826 - Root 7 : 12.849546455576000 Change is -0.000000368263722 - Root 8 : 14.264112668252930 Change is -0.000000121318974 - Root 9 : 14.264112668252990 Change is -0.000000121316318 - Root 10 : 14.645316463053780 Change is 0.000000000001205 - Iteration 4 Dimension 52 NMult 50 NNew 2 + Root 1 : -2.885143216030605 Change is -0.000000105218903 + Root 2 : 6.577774394257727 Change is -0.000000037980143 + Root 3 : 9.569170293349279 Change is -0.000000029824056 + Root 4 : 10.721219373720840 Change is -0.000023751810957 + Root 5 : 11.504665699543550 Change is -0.000000346970091 + Root 6 : 12.562969243383620 Change is -0.000024779809488 + Root 7 : 12.887098223319460 Change is -0.000001197160425 + Root 8 : 14.301856911164390 Change is 0.000000000000006 + Root 9 : 14.301856911170080 Change is -0.000000000000060 + Root 10 : 14.678255040358920 Change is -0.000000648994260 + Iteration 4 Dimension 27 NMult 25 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -28917,83 +28459,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.245435835769917 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.245435835769467 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.142337217204088 Change is -0.000000000000153 - Root 2 : 2.887163434372274 Change is 0.000000000000000 - Root 3 : 9.503350508214711 Change is 0.000000000000060 - Root 4 : 10.595812393378320 Change is -0.000000000000062 - Root 5 : 11.443137120157930 Change is 0.000000000000000 - Root 6 : 11.970928236810840 Change is 0.000000000000048 - Root 7 : 12.849546455576030 Change is 0.000000000000026 - Root 8 : 14.264112638773600 Change is -0.000000029479388 - Root 9 : 14.264112638775510 Change is -0.000000029477425 - Root 10 : 14.645316463053810 Change is 0.000000000000030 - Iteration 5 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.203947794655504 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.203947794655480 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -2.142337217204088 Change is 0.000000000000000 - Root 2 : 2.887163434372302 Change is 0.000000000000029 - Root 3 : 9.503350508214597 Change is -0.000000000000113 - Root 4 : 10.595812393378350 Change is 0.000000000000023 - Root 5 : 11.443137120157900 Change is -0.000000000000029 - Root 6 : 11.970928236810830 Change is -0.000000000000014 - Root 7 : 12.849546455576030 Change is 0.000000000000000 - Root 8 : 14.264112638625210 Change is -0.000000000150298 - Root 9 : 14.264112638625500 Change is -0.000000000148105 - Root 10 : 14.645316463053740 Change is -0.000000000000073 + Root 1 : -2.885143216030557 Change is 0.000000000000048 + Root 2 : 6.577774394257696 Change is -0.000000000000030 + Root 3 : 9.569170293349266 Change is -0.000000000000012 + Root 4 : 10.721219373720830 Change is -0.000000000000012 + Root 5 : 11.504665699543450 Change is -0.000000000000097 + Root 6 : 12.562969243383620 Change is 0.000000000000006 + Root 7 : 12.887098223319460 Change is 0.000000000000006 + Root 8 : 14.301856590842560 Change is -0.000000320321826 + Root 9 : 14.301856590848310 Change is -0.000000320321766 + Root 10 : 14.678255040358930 Change is 0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.385 Y2= 0.385 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.642 Y2= 0.642 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.22D-15 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0464 4.1879 0.2962 + 2 0.0000 0.0000 4.0835 16.6752 2.6873 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5614 0.3152 0.0925 + 6 0.0000 0.0000 0.6503 0.4229 0.1302 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29001,11 +28515,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2038 0.0415 0.2610 + 2 0.0000 0.0000 -0.1390 0.0193 0.0533 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1940 0.0376 0.0571 + 6 0.0000 0.0000 0.1857 0.0345 0.0498 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29025,15 +28539,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.1939 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.8145 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7676 -0.7676 0.1761 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.1367 0.0000 0.0000 0.0000 + 5 -0.7316 -0.7316 0.1648 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.0878 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2585 0.2585 3.4847 0.0000 0.0000 0.0000 + 10 0.2503 0.2503 3.3625 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -29063,11 +28577,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4171 0.4171 0.2781 + 2 0.0000 0.0000 -0.5678 0.5678 0.3785 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1089 0.1089 0.0726 + 6 0.0000 0.0000 0.1208 -0.1208 -0.0805 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29076,76 +28590,68 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.1423 eV -578.73 nm f=-0.0000 =2.000 - 1A -> 2A -0.82881 - 1B -> 2B 0.82881 - 1A <- 2A 0.43732 - 1B <- 2B -0.43732 + Excited State 1: 3.000-?Sym -2.8851 eV -429.73 nm f=-0.0000 =2.000 + 1A -> 2A -0.70257 + 1B -> 2B 0.70257 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.975218149314 + Total Energy, E(CIS) = -1.00251576867 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.8872 eV 429.43 nm f=0.2962 =0.000 - 1A -> 2A 0.90479 - 1B -> 2B 0.90479 - 1A <- 2A -0.56451 - 1B <- 2B -0.56451 + Excited State 2: 1.000-?Sym 6.5778 eV 188.49 nm f=2.6873 =0.000 + 1A -> 2A 0.67399 + 1A -> 4A -0.20942 + 1B -> 2B 0.67399 + 1B -> 4B -0.20942 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.5034 eV 130.46 nm f=0.0000 =2.000 - 1A -> 3A -0.70148 - 1B -> 3B 0.70148 + Excited State 3: 3.000-?Sym 9.5692 eV 129.57 nm f=0.0000 =2.000 + 1A -> 3A -0.70083 + 1B -> 3B 0.70083 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.5958 eV 117.01 nm f=0.0000 =2.000 - 1A -> 2A -0.10056 - 1A -> 4A 0.70272 - 1B -> 2B 0.10056 - 1B -> 4B -0.70272 + Excited State 4: 3.000-?Sym 10.7212 eV 115.64 nm f=0.0000 =2.000 + 1A -> 4A 0.70125 + 1B -> 4B -0.70125 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.4431 eV 108.35 nm f=0.0000 =0.000 - 1A -> 3A 0.70642 - 1B -> 3B 0.70642 + Excited State 5: 1.000-?Sym 11.5047 eV 107.77 nm f=0.0000 =0.000 + 1A -> 3A 0.70562 + 1B -> 3B 0.70562 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.9709 eV 103.57 nm f=0.0925 =0.000 - 1A -> 4A 0.70763 - 1B -> 4B 0.70763 - 1A <- 2A -0.10120 - 1B <- 2B -0.10120 + Excited State 6: 1.000-?Sym 12.5630 eV 98.69 nm f=0.1302 =0.000 + 1A -> 2A 0.20732 + 1A -> 4A 0.67492 + 1B -> 2B 0.20732 + 1B -> 4B 0.67492 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.8495 eV 96.49 nm f=0.0000 =2.000 - 1A -> 5A 0.70218 - 1B -> 5B -0.70218 + Excited State 7: 3.000-?Sym 12.8871 eV 96.21 nm f=0.0000 =2.000 + 1A -> 5A 0.70193 + 1B -> 5B -0.70193 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.2641 eV 86.92 nm f=0.0000 =2.000 - 1A -> 6A -0.57480 - 1A -> 7A 0.41186 - 1B -> 6B -0.42553 - 1B -> 7B 0.56475 + Excited State 8: 3.000-?Sym 14.3019 eV 86.69 nm f=0.0000 =2.000 + 1A -> 7A 0.70052 + 1B -> 6B -0.70256 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.2641 eV 86.92 nm f=0.0000 =2.000 - 1A -> 6A -0.41186 - 1A -> 7A -0.57480 - 1B -> 6B 0.56475 - 1B -> 7B 0.42553 + Excited State 9: 3.000-?Sym 14.3019 eV 86.69 nm f=0.0000 =2.000 + 1A -> 6A -0.70052 + 1B -> 7B 0.70256 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.6453 eV 84.66 nm f=0.0000 =0.000 - 1A -> 5A 0.70602 - 1B -> 5B 0.70602 + Excited State 10: 1.000-?Sym 14.6783 eV 84.47 nm f=0.0000 =0.000 + 1A -> 5A 0.70568 + 1B -> 5B 0.70568 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 5.2 + Leave Link 914 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 3.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 53 5.952637 - Leave Link 108 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -29168,7 +28674,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462 - Leave Link 202 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -29182,7 +28688,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -29193,14 +28699,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:04:55 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -29217,7 +28723,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.945141908081553 - Leave Link 401 at Mon Jan 11 09:45:06 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:04:56 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -29318,7 +28824,7 @@ KE= 7.545660002271D-01 PE=-2.101091519369D+00 EE= 2.840966975496D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:07 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:04:57 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -29330,10 +28836,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12390653D+02 - Leave Link 801 at Mon Jan 11 09:45:07 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:04:57 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -29345,47 +28851,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.087426599667550 - Root 2 : 2.802495772601516 - Root 3 : 9.439867866708532 - Root 4 : 10.573446597796580 - Root 5 : 11.381129957458760 - Root 6 : 11.951301353928950 - Root 7 : 12.947100867917390 - Root 8 : 14.284285306488430 - Root 9 : 14.284285306490380 - Root 10 : 14.728699021884480 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.940104388088640 + Root 2 : 6.575797747265808 + Root 3 : 9.505527986058548 + Root 4 : 10.700420239259460 + Root 5 : 11.443370747843800 + Root 6 : 12.551388256359200 + Root 7 : 12.985140786483580 + Root 8 : 14.322020763553690 + Root 9 : 14.322020763558410 + Root 10 : 14.761104777514250 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001385522227288 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001193482734826 - Root 7 not converged, maximum delta is 0.001582551338446 - Root 8 not converged, maximum delta is 0.211610274057717 - Root 9 not converged, maximum delta is 0.211610274057660 - Root 10 not converged, maximum delta is 0.001348198179043 + Root 4 not converged, maximum delta is 0.003480728874110 + Root 5 not converged, maximum delta is 0.001218545510109 + Root 6 not converged, maximum delta is 0.005408361516929 + Root 7 not converged, maximum delta is 0.004045138748138 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003522718922833 Excitation Energies [eV] at current iteration: - Root 1 : -2.087450050857345 Change is -0.000023451189795 - Root 2 : 2.802445871371193 Change is -0.000049901230323 - Root 3 : 9.439737041967742 Change is -0.000130824740789 - Root 4 : 10.573153235140670 Change is -0.000293362655916 - Root 5 : 11.380993956266310 Change is -0.000136001192450 - Root 6 : 11.951036665913860 Change is -0.000264688015085 - Root 7 : 12.946639586525870 Change is -0.000461281391522 - Root 8 : 14.284214340215900 Change is -0.000070966272535 - Root 9 : 14.284214340217790 Change is -0.000070966272598 - Root 10 : 14.728277708917140 Change is -0.000421312967346 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -2.940149935195421 Change is -0.000045547106782 + Root 2 : 6.575668305476298 Change is -0.000129441789510 + Root 3 : 9.505392464674392 Change is -0.000135521384156 + Root 4 : 10.699860828542400 Change is -0.000559410717062 + Root 5 : 11.443173546925770 Change is -0.000197200918029 + Root 6 : 12.550537458220310 Change is -0.000850798138887 + Root 7 : 12.983884644731180 Change is -0.001256141752399 + Root 8 : 14.321877291819030 Change is -0.000143471734661 + Root 9 : 14.321877291823770 Change is -0.000143471734643 + Root 10 : 14.760233868326060 Change is -0.000870909188191 + Iteration 3 Dimension 25 NMult 20 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -29393,55 +28899,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.038963652402952 - Root 9 not converged, maximum delta is 0.038963652402880 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.087446566484075 Change is 0.000003484373270 - Root 2 : 2.802445869497061 Change is -0.000000001874132 - Root 3 : 9.439736959414290 Change is -0.000000082553452 - Root 4 : 10.573152969779860 Change is -0.000000265360806 - Root 5 : 11.380993884229020 Change is -0.000000072037299 - Root 6 : 11.951036474513510 Change is -0.000000191400348 - Root 7 : 12.946638811127450 Change is -0.000000775398418 - Root 8 : 14.284214259560130 Change is -0.000000080655764 - Root 9 : 14.284214259562010 Change is -0.000000080655776 - Root 10 : 14.728277439388510 Change is -0.000000269528625 + Root 1 : -2.940150023524752 Change is -0.000000088329331 + Root 2 : 6.575668245965608 Change is -0.000000059510690 + Root 3 : 9.505392463506887 Change is -0.000000001167505 + Root 4 : 10.699837456199330 Change is -0.000023372343066 + Root 5 : 11.443173274952010 Change is -0.000000271973756 + Root 6 : 12.550517361446070 Change is -0.000020096774245 + Root 7 : 12.983883896968980 Change is -0.000000747762202 + Root 8 : 14.321877291819080 Change is 0.000000000000048 + Root 9 : 14.321877291823790 Change is 0.000000000000018 + Root 10 : 14.760233143516630 Change is -0.000000724809431 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.412 Y2= 0.412 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.677 Y2= 0.677 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.11D-15 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0430 4.1737 0.2866 + 2 0.0000 0.0000 4.1421 17.1568 2.7640 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5682 0.3229 0.0945 + 6 0.0000 0.0000 0.6724 0.4521 0.1390 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29449,11 +28955,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1967 0.0387 0.2505 + 2 0.0000 0.0000 -0.1335 0.0178 0.0491 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1954 0.0382 0.0579 + 6 0.0000 0.0000 0.1880 0.0353 0.0511 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29473,15 +28979,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.1710 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7945 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7597 -0.7597 0.2133 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.1629 0.0000 0.0000 0.0000 + 5 -0.7235 -0.7235 0.2009 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1192 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2622 0.2622 3.5521 0.0000 0.0000 0.0000 + 10 0.2539 0.2539 3.4297 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -29511,11 +29017,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.4019 0.4019 0.2679 + 2 0.0000 0.0000 -0.5529 0.5529 0.3686 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1110 0.1110 0.0740 + 6 0.0000 0.0000 0.1264 -0.1264 -0.0843 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29524,76 +29030,68 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.0874 eV -593.95 nm f=-0.0000 =2.000 - 1A -> 2A -0.83715 - 1B -> 2B 0.83715 - 1A <- 2A 0.45274 - 1B <- 2B -0.45274 + Excited State 1: 3.000-?Sym -2.9402 eV -421.69 nm f=-0.0000 =2.000 + 1A -> 2A -0.70263 + 1B -> 2B 0.70263 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.971148310082 + Total Energy, E(CIS) = -1.00248458689 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.8024 eV 442.41 nm f=0.2866 =0.000 - 1A -> 2A 0.91435 - 1B -> 2B 0.91435 - 1A <- 2A -0.57968 - 1B <- 2B -0.57968 + Excited State 2: 1.000-?Sym 6.5757 eV 188.55 nm f=2.7640 =0.000 + 1A -> 2A 0.67334 + 1A -> 4A -0.21122 + 1B -> 2B 0.67334 + 1B -> 4B -0.21122 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.4397 eV 131.34 nm f=0.0000 =2.000 - 1A -> 3A -0.70240 - 1B -> 3B 0.70240 + Excited State 3: 3.000-?Sym 9.5054 eV 130.44 nm f=0.0000 =2.000 + 1A -> 3A -0.70169 + 1B -> 3B 0.70169 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.5732 eV 117.26 nm f=0.0000 =2.000 - 1A -> 2A -0.10030 - 1A -> 4A 0.70286 - 1B -> 2B 0.10030 - 1B -> 4B -0.70286 + Excited State 4: 3.000-?Sym 10.6998 eV 115.87 nm f=0.0000 =2.000 + 1A -> 4A 0.70133 + 1B -> 4B -0.70133 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.3810 eV 108.94 nm f=0.0000 =0.000 - 1A -> 3A 0.70656 - 1B -> 3B 0.70656 + Excited State 5: 1.000-?Sym 11.4432 eV 108.35 nm f=0.0000 =0.000 + 1A -> 3A 0.70573 + 1B -> 3B 0.70573 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.9510 eV 103.74 nm f=0.0945 =0.000 - 1A -> 4A 0.70766 - 1B -> 4B 0.70766 - 1A <- 2A -0.10173 - 1B <- 2B -0.10173 + Excited State 6: 1.000-?Sym 12.5505 eV 98.79 nm f=0.1390 =0.000 + 1A -> 2A 0.20893 + 1A -> 4A 0.67432 + 1B -> 2B 0.20893 + 1B -> 4B 0.67432 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 12.9466 eV 95.77 nm f=0.0000 =2.000 - 1A -> 5A 0.70303 - 1B -> 5B -0.70303 + Excited State 7: 3.000-?Sym 12.9839 eV 95.49 nm f=0.0000 =2.000 + 1A -> 5A 0.70274 + 1B -> 5B -0.70274 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.2842 eV 86.80 nm f=0.0000 =2.000 - 1A -> 6A -0.11032 - 1A -> 7A 0.69846 - 1B -> 6B -0.69846 - 1B -> 7B 0.11032 + Excited State 8: 3.000-?Sym 14.3219 eV 86.57 nm f=0.0000 =2.000 + 1A -> 7A 0.70526 + 1B -> 6B -0.70526 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.2842 eV 86.80 nm f=0.0000 =2.000 - 1A -> 6A -0.69846 - 1A -> 7A -0.11032 - 1B -> 6B 0.11032 - 1B -> 7B 0.69846 + Excited State 9: 3.000-?Sym 14.3219 eV 86.57 nm f=0.0000 =2.000 + 1A -> 6A -0.70526 + 1B -> 7B 0.70526 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.7283 eV 84.18 nm f=0.0000 =0.000 - 1A -> 5A 0.70613 - 1B -> 5B 0.70613 + Excited State 10: 1.000-?Sym 14.7602 eV 84.00 nm f=0.0000 =0.000 + 1A -> 5A 0.70579 + 1B -> 5B 0.70579 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 4.2 + Leave Link 914 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 2.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 54 6.047124 - Leave Link 108 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -29616,7 +29114,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493 - Leave Link 202 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -29630,7 +29128,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -29641,14 +29139,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:00 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -29665,7 +29163,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.943975536123367 - Leave Link 401 at Mon Jan 11 09:45:13 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:01 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -29777,7 +29275,7 @@ KE= 7.566513557448D-01 PE=-2.096366199873D+00 EE= 2.818688235542D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:14 2021, MaxMem= 33554432 cpu: 1.0 + Leave Link 502 at Wed Jan 20 17:05:02 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -29789,10 +29287,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12391290D+02 - Leave Link 801 at Mon Jan 11 09:45:14 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:02 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -29804,47 +29302,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -2.033370391792918 - Root 2 : 2.720172442068185 - Root 3 : 9.379854975797555 - Root 4 : 10.552091182701250 - Root 5 : 11.319905627341500 - Root 6 : 11.933229995285510 - Root 7 : 13.048407487270320 - Root 8 : 14.302263114195070 - Root 9 : 14.302263114197320 - Root 10 : 14.819494637535440 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -2.992434553983478 + Root 2 : 6.574775242989713 + Root 3 : 9.445242671962284 + Root 4 : 10.680353415597470 + Root 5 : 11.382665509202980 + Root 6 : 12.541009779640810 + Root 7 : 13.086039230404150 + Root 8 : 14.339931397210530 + Root 9 : 14.339931397213590 + Root 10 : 14.850992741536400 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001366559923792 - Root 5 has converged. - Root 6 not converged, maximum delta is 0.001268934993334 - Root 7 not converged, maximum delta is 0.001564850205099 - Root 8 not converged, maximum delta is 0.119163802089941 - Root 9 not converged, maximum delta is 0.119163802089852 - Root 10 not converged, maximum delta is 0.001421962486939 + Root 4 not converged, maximum delta is 0.003332403581819 + Root 5 not converged, maximum delta is 0.001056882801837 + Root 6 not converged, maximum delta is 0.005256476660100 + Root 7 not converged, maximum delta is 0.004349221315231 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003795907913654 Excitation Energies [eV] at current iteration: - Root 1 : -2.033390147657700 Change is -0.000019755864781 - Root 2 : 2.720115904121019 Change is -0.000056537947167 - Root 3 : 9.379726986143716 Change is -0.000127989653840 - Root 4 : 10.551804680121260 Change is -0.000286502579996 - Root 5 : 11.319766913834850 Change is -0.000138713506653 - Root 6 : 11.932934787225040 Change is -0.000295208060470 - Root 7 : 13.047927529869560 Change is -0.000479957400754 - Root 8 : 14.302214728723220 Change is -0.000048385471852 - Root 9 : 14.302214728725340 Change is -0.000048385471988 - Root 10 : 14.819079900864300 Change is -0.000414736671142 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -2.992476602687715 Change is -0.000042048704237 + Root 2 : 6.574643896027862 Change is -0.000131346961851 + Root 3 : 9.445118573582027 Change is -0.000124098380257 + Root 4 : 10.679835301267290 Change is -0.000518114330185 + Root 5 : 11.382481396388450 Change is -0.000184112814534 + Root 6 : 12.540073605537060 Change is -0.000936174103749 + Root 7 : 13.084987042859870 Change is -0.001052187544279 + Root 8 : 14.339809252533810 Change is -0.000122144676720 + Root 9 : 14.339809252536850 Change is -0.000122144676744 + Root 10 : 14.850148648692410 Change is -0.000844092843994 + Iteration 3 Dimension 25 NMult 20 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -29852,21 +29350,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.343366042400439 - Root 9 not converged, maximum delta is 0.343366042399395 + Root 8 not converged, maximum delta is 0.001723386117030 + Root 9 not converged, maximum delta is 0.001723386117030 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.033387105056105 Change is 0.000003042601595 - Root 2 : 2.720115900263415 Change is -0.000000003857604 - Root 3 : 9.379726914567724 Change is -0.000000071575991 - Root 4 : 10.551804396614650 Change is -0.000000283506609 - Root 5 : 11.319766822606710 Change is -0.000000091228140 - Root 6 : 11.932934628352910 Change is -0.000000158872126 - Root 7 : 13.047927071787950 Change is -0.000000458081618 - Root 8 : 14.302214617946750 Change is -0.000000110776468 - Root 9 : 14.302214617948450 Change is -0.000000110776888 - Root 10 : 14.819079504193790 Change is -0.000000396670510 - Iteration 4 Dimension 54 NMult 52 NNew 2 + Root 1 : -2.992476673617184 Change is -0.000000070929469 + Root 2 : 6.574643882803108 Change is -0.000000013224754 + Root 3 : 9.445118561902271 Change is -0.000000011679755 + Root 4 : 10.679812901736260 Change is -0.000022399531028 + Root 5 : 11.382481186662210 Change is -0.000000209726236 + Root 6 : 12.540052257965730 Change is -0.000021347571335 + Root 7 : 13.084985163991600 Change is -0.000001878868273 + Root 8 : 14.339809252533750 Change is -0.000000000000060 + Root 9 : 14.339809252536810 Change is -0.000000000000036 + Root 10 : 14.850147895125850 Change is -0.000000753566560 + Iteration 4 Dimension 27 NMult 25 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -29876,55 +29374,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.155391713085737 - Root 9 not converged, maximum delta is 0.155391713085453 + Root 8 not converged, maximum delta is 0.001653281985745 + Root 9 not converged, maximum delta is 0.001653281985743 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -2.033387105056226 Change is -0.000000000000121 - Root 2 : 2.720115900263203 Change is -0.000000000000212 - Root 3 : 9.379726914567769 Change is 0.000000000000044 - Root 4 : 10.551804396614680 Change is 0.000000000000032 - Root 5 : 11.319766822606910 Change is 0.000000000000204 - Root 6 : 11.932934628352930 Change is 0.000000000000021 - Root 7 : 13.047927071788030 Change is 0.000000000000083 - Root 8 : 14.302214614460370 Change is -0.000000003486376 - Root 9 : 14.302214614463940 Change is -0.000000003484506 - Root 10 : 14.819079504193830 Change is 0.000000000000039 - Convergence achieved on expansion vectors. + Root 1 : -2.992476673617151 Change is 0.000000000000033 + Root 2 : 6.574643882803078 Change is -0.000000000000030 + Root 3 : 9.445118561902291 Change is 0.000000000000018 + Root 4 : 10.679812901736240 Change is -0.000000000000018 + Root 5 : 11.382481186662310 Change is 0.000000000000103 + Root 6 : 12.540052257965720 Change is -0.000000000000006 + Root 7 : 13.084985163991600 Change is 0.000000000000006 + Root 8 : 14.339808956795930 Change is -0.000000295737817 + Root 9 : 14.339808956799030 Change is -0.000000295737780 + Root 10 : 14.850147895125780 Change is -0.000000000000060 + Convergence on energies, max DE= 2.96D-07. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.441 Y2= 0.441 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-9.99D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.713 Y2= 0.713 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.013 Y2= 0.013 X2-Y2-1= 1.11D-15 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.022 Y2= 0.022 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0390 4.1577 0.2771 + 2 0.0000 0.0000 4.2004 17.6431 2.8419 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5743 0.3299 0.0964 + 6 0.0000 0.0000 0.6953 0.4835 0.1485 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29932,11 +29431,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1898 0.0360 0.2402 + 2 0.0000 0.0000 -0.1281 0.0164 0.0452 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1964 0.0386 0.0587 + 6 0.0000 0.0000 0.1902 0.0362 0.0523 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -29956,15 +29455,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.1476 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7744 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7529 -0.7529 0.2429 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.1879 0.0000 0.0000 0.0000 + 5 -0.7165 -0.7165 0.2298 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1499 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2635 0.2635 3.6206 0.0000 0.0000 0.0000 + 10 0.2553 0.2553 3.4980 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -29994,11 +29493,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3870 0.3870 0.2580 + 2 0.0000 0.0000 -0.5379 0.5379 0.3586 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1128 0.1128 0.0752 + 6 0.0000 0.0000 0.1322 -0.1322 -0.0882 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -30007,78 +29506,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -2.0334 eV -609.74 nm f=-0.0000 =2.000 - 1A -> 2A -0.84572 - 1B -> 2B 0.84572 - 1A <- 2A 0.46821 - 1B <- 2B -0.46821 + Excited State 1: 3.000-?Sym -2.9925 eV -414.32 nm f=-0.0000 =2.000 + 1A -> 2A -0.70267 + 1B -> 2B 0.70267 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.967203747272 + Total Energy, E(CIS) = -1.00244964191 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.7201 eV 455.80 nm f=0.2771 =0.000 - 1A -> 2A 0.92416 - 1B -> 2B 0.92416 - 1A <- 2A -0.59501 - 1B <- 2B -0.59501 + Excited State 2: 1.000-?Sym 6.5746 eV 188.58 nm f=2.8419 =0.000 + 1A -> 2A 0.67268 + 1A -> 4A -0.21304 + 1B -> 2B 0.67268 + 1B -> 4B -0.21304 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.3797 eV 132.18 nm f=0.0000 =2.000 - 1A -> 3A -0.70319 - 1B -> 3B 0.70319 + Excited State 3: 3.000-?Sym 9.4451 eV 131.27 nm f=0.0000 =2.000 + 1A -> 3A -0.70244 + 1B -> 3B 0.70244 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.5518 eV 117.50 nm f=0.0000 =2.000 - 1A -> 2A -0.10010 - 1A -> 4A 0.70301 - 1B -> 2B 0.10010 - 1B -> 4B -0.70301 + Excited State 4: 3.000-?Sym 10.6798 eV 116.09 nm f=0.0000 =2.000 + 1A -> 4A 0.70141 + 1B -> 4B -0.70141 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.3198 eV 109.53 nm f=0.0000 =0.000 - 1A -> 3A 0.70670 - 1B -> 3B 0.70670 + Excited State 5: 1.000-?Sym 11.3825 eV 108.93 nm f=0.0000 =0.000 + 1A -> 3A 0.70585 + 1B -> 3B 0.70585 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.9329 eV 103.90 nm f=0.0964 =0.000 - 1A -> 2A 0.10010 - 1A -> 4A 0.70768 - 1B -> 2B 0.10010 - 1B -> 4B 0.70768 - 1A <- 2A -0.10226 - 1B <- 2B -0.10226 + Excited State 6: 1.000-?Sym 12.5401 eV 98.87 nm f=0.1485 =0.000 + 1A -> 2A 0.21056 + 1A -> 4A 0.67369 + 1B -> 2B 0.21056 + 1B -> 4B 0.67369 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.0479 eV 95.02 nm f=0.0000 =2.000 - 1A -> 5A 0.70375 - 1B -> 5B -0.70375 + Excited State 7: 3.000-?Sym 13.0850 eV 94.75 nm f=0.0000 =2.000 + 1A -> 5A 0.70344 + 1B -> 5B -0.70344 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3022 eV 86.69 nm f=0.0000 =2.000 - 1A -> 6A 0.68552 - 1A -> 7A 0.17345 - 1B -> 6B -0.17033 - 1B -> 7B -0.68630 + Excited State 8: 3.000-?Sym 14.3398 eV 86.46 nm f=0.0000 =2.000 + 1A -> 6A 0.65566 + 1A -> 7A -0.26380 + 1B -> 6B 0.26680 + 1B -> 7B -0.65444 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3022 eV 86.69 nm f=0.0000 =2.000 - 1A -> 6A 0.17345 - 1A -> 7A -0.68552 - 1B -> 6B 0.68630 - 1B -> 7B -0.17033 + Excited State 9: 3.000-?Sym 14.3398 eV 86.46 nm f=0.0000 =2.000 + 1A -> 6A -0.26380 + 1A -> 7A -0.65566 + 1B -> 6B 0.65444 + 1B -> 7B 0.26680 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.8191 eV 83.67 nm f=0.0000 =0.000 - 1A -> 5A 0.70625 - 1B -> 5B 0.70625 + Excited State 10: 1.000-?Sym 14.8501 eV 83.49 nm f=0.0000 =0.000 + 1A -> 5A 0.70591 + 1B -> 5B 0.70591 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 4.6 + Leave Link 914 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 55 6.141610 - Leave Link 108 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -30101,7 +29594,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782 - Leave Link 202 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -30115,7 +29608,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 301 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -30126,14 +29619,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -30150,7 +29643,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.942881469099288 - Leave Link 401 at Mon Jan 11 09:45:19 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:06 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -30250,7 +29743,7 @@ KE= 7.587219188006D-01 PE=-2.091878487901D+00 EE= 2.797223235412D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:20 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:05:08 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -30262,10 +29755,10 @@ **** Warning!!: The largest beta MO coefficient is 0.12390066D+02 - Leave Link 801 at Mon Jan 11 09:45:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:08 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -30277,49 +29770,71 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 9 - New state 9 was old state 8 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.980181808324580 - Root 2 : 2.640142877014808 - Root 3 : 9.323586479120175 - Root 4 : 10.532094741527260 - Root 5 : 11.260178062031120 - Root 6 : 11.916968811338960 - Root 7 : 13.151775336909440 - Root 8 : 14.318181402836760 - Root 9 : 14.318181402838960 - Root 10 : 14.915318261715680 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.042241376345991 + Root 2 : 6.574714145927214 + Root 3 : 9.388624359791708 + Root 4 : 10.661671446068230 + Root 5 : 11.323354697993130 + Root 6 : 12.532521222784020 + Root 7 : 13.189286139147610 + Root 8 : 14.355763881652490 + Root 9 : 14.355763881653710 + Root 10 : 14.946000575605440 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001340867812695 + Root 4 not converged, maximum delta is 0.003149549496426 Root 5 has converged. - Root 6 not converged, maximum delta is 0.001206370863488 - Root 7 not converged, maximum delta is 0.001500428898878 - Root 8 not converged, maximum delta is 0.200547090954849 - Root 9 not converged, maximum delta is 0.200547090954517 - Root 10 not converged, maximum delta is 0.001472523614755 + Root 6 not converged, maximum delta is 0.005128827267184 + Root 7 not converged, maximum delta is 0.004601979108351 + Root 8 not converged, maximum delta is 0.015476962406893 + Root 9 not converged, maximum delta is 0.015476962406874 + Root 10 not converged, maximum delta is 0.003963688312639 Excitation Energies [eV] at current iteration: - Root 1 : -1.980198774957626 Change is -0.000016966633046 - Root 2 : 2.640090490847771 Change is -0.000052386167037 - Root 3 : 9.323461170845384 Change is -0.000125308274791 - Root 4 : 10.531792940220440 Change is -0.000301801306816 - Root 5 : 11.260039637789620 Change is -0.000138424241498 - Root 6 : 11.916665645026650 Change is -0.000303166312315 - Root 7 : 13.151305170249790 Change is -0.000470166659644 - Root 8 : 14.318123526162680 Change is -0.000057876674077 - Root 9 : 14.318123526164560 Change is -0.000057876674407 - Root 10 : 14.914912389324020 Change is -0.000405872391655 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -3.042282095671645 Change is -0.000040719325653 + Root 2 : 6.574587329424087 Change is -0.000126816503127 + Root 3 : 9.388511301170352 Change is -0.000113058621355 + Root 4 : 10.661198755649370 Change is -0.000472690418857 + Root 5 : 11.323184054567320 Change is -0.000170643425810 + Root 6 : 12.531643927899000 Change is -0.000877294885016 + Root 7 : 13.188282062164730 Change is -0.001004076982881 + Root 8 : 14.355660741038730 Change is -0.000103140613756 + Root 9 : 14.355660741039940 Change is -0.000103140613768 + Root 10 : 14.945177706627820 Change is -0.000822868977622 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001005177028650 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.033225049058985 + Root 9 not converged, maximum delta is 0.033225049058991 + Root 10 has converged. + Excitation Energies [eV] at current iteration: + Root 1 : -3.042282149953318 Change is -0.000000054281673 + Root 2 : 6.574587300301028 Change is -0.000000029123059 + Root 3 : 9.388511301156255 Change is -0.000000000014096 + Root 4 : 10.661177902778610 Change is -0.000020852870759 + Root 5 : 11.323184052989920 Change is -0.000000001577398 + Root 6 : 12.531622364263640 Change is -0.000021563635360 + Root 7 : 13.188269726266130 Change is -0.000012335898605 + Root 8 : 14.355660511711300 Change is -0.000000229327431 + Root 9 : 14.355660511712540 Change is -0.000000229327400 + Root 10 : 14.945176990598820 Change is -0.000000716028998 + Iteration 4 Dimension 27 NMult 26 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -30327,79 +29842,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.141859806529442 - Root 9 not converged, maximum delta is 0.141859806530850 + Root 8 not converged, maximum delta is 0.002906734420553 + Root 9 not converged, maximum delta is 0.002906734420552 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.980196281606399 Change is 0.000002493351227 - Root 2 : 2.640090489060815 Change is -0.000000001786956 - Root 3 : 9.323461119887767 Change is -0.000000050957616 - Root 4 : 10.531792612345760 Change is -0.000000327874685 - Root 5 : 11.260039540265440 Change is -0.000000097524176 - Root 6 : 11.916665492233970 Change is -0.000000152792679 - Root 7 : 13.151304552892870 Change is -0.000000617356928 - Root 8 : 14.318123431665500 Change is -0.000000094497182 - Root 9 : 14.318123431666700 Change is -0.000000094497858 - Root 10 : 14.914911956460030 Change is -0.000000432863992 - Iteration 4 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.081507657966777 - Root 9 not converged, maximum delta is 0.081507657967359 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.980196281606378 Change is 0.000000000000021 - Root 2 : 2.640090489060472 Change is -0.000000000000343 - Root 3 : 9.323461119887783 Change is 0.000000000000017 - Root 4 : 10.531792612345780 Change is 0.000000000000017 - Root 5 : 11.260039540265750 Change is 0.000000000000307 - Root 6 : 11.916665492234020 Change is 0.000000000000048 - Root 7 : 13.151304552892820 Change is -0.000000000000050 - Root 8 : 14.318123430737760 Change is -0.000000000927741 - Root 9 : 14.318123430740390 Change is -0.000000000926312 - Root 10 : 14.914911956460240 Change is 0.000000000000205 + Root 1 : -3.042282149953272 Change is 0.000000000000045 + Root 2 : 6.574587294769267 Change is -0.000000005531761 + Root 3 : 9.388511301156267 Change is 0.000000000000012 + Root 4 : 10.661177902778600 Change is -0.000000000000012 + Root 5 : 11.323184052989930 Change is 0.000000000000006 + Root 6 : 12.531622306711920 Change is -0.000000057551725 + Root 7 : 13.188269726266130 Change is 0.000000000000006 + Root 8 : 14.355660511711330 Change is 0.000000000000030 + Root 9 : 14.355660511712560 Change is 0.000000000000024 + Root 10 : 14.945176990598850 Change is 0.000000000000024 + Convergence on energies, max DE= 5.76D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.470 Y2= 0.470 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.750 Y2= 0.750 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0347 4.1399 0.2678 + 2 0.0000 0.0000 4.2584 18.1340 2.9209 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5797 0.3361 0.0981 + 6 0.0000 0.0000 0.7191 0.5171 0.1588 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -30407,11 +29899,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1830 0.0335 0.2301 + 2 0.0000 0.0000 -0.1228 0.0151 0.0416 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1973 0.0389 0.0592 + 6 0.0000 0.0000 0.1921 0.0369 0.0534 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -30431,15 +29923,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.1239 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7540 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7472 -0.7472 0.2653 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2115 0.0000 0.0000 0.0000 + 5 -0.7106 -0.7106 0.2519 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.1801 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2629 0.2629 3.6901 0.0000 0.0000 0.0000 + 10 0.2548 0.2548 3.5672 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -30469,11 +29961,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3723 0.3723 0.2482 + 2 0.0000 0.0000 -0.5228 0.5228 0.3485 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1144 0.1144 0.0762 + 6 0.0000 0.0000 0.1382 -0.1382 -0.0921 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -30482,76 +29974,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.9802 eV -626.12 nm f=-0.0000 =2.000 - 1A -> 2A -0.85452 - 1B -> 2B 0.85452 - 1A <- 2A 0.48375 - 1B <- 2B -0.48375 + Excited State 1: 3.000-?Sym -3.0423 eV -407.54 nm f=-0.0000 =2.000 + 1A -> 2A -0.70271 + 1B -> 2B 0.70271 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.963381366573 + Total Energy, E(CIS) = -1.00241230575 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.6401 eV 469.62 nm f=0.2678 =0.000 - 1A -> 2A 0.93423 - 1B -> 2B 0.93423 - 1A <- 2A -0.61051 - 1B <- 2B -0.61051 + Excited State 2: 1.000-?Sym 6.5746 eV 188.58 nm f=2.9209 =0.000 + 1A -> 2A 0.67201 + 1A -> 4A -0.21488 + 1B -> 2B 0.67201 + 1B -> 4B -0.21488 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.3235 eV 132.98 nm f=0.0000 =2.000 - 1A -> 3A -0.70385 - 1B -> 3B 0.70385 + Excited State 3: 3.000-?Sym 9.3885 eV 132.06 nm f=0.0000 =2.000 + 1A -> 3A -0.70307 + 1B -> 3B 0.70307 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.5318 eV 117.72 nm f=0.0000 =2.000 - 1A -> 4A 0.70315 - 1B -> 4B -0.70315 + Excited State 4: 3.000-?Sym 10.6612 eV 116.30 nm f=0.0000 =2.000 + 1A -> 4A 0.70148 + 1B -> 4B -0.70148 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.2600 eV 110.11 nm f=0.0000 =0.000 - 1A -> 3A 0.70683 - 1B -> 3B 0.70683 + Excited State 5: 1.000-?Sym 11.3232 eV 109.50 nm f=0.0000 =0.000 + 1A -> 3A 0.70596 + 1B -> 3B 0.70596 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.9167 eV 104.04 nm f=0.0981 =0.000 - 1A -> 2A 0.10046 - 1A -> 4A 0.70770 - 1B -> 2B 0.10046 - 1B -> 4B 0.70770 - 1A <- 2A -0.10281 - 1B <- 2B -0.10281 + Excited State 6: 1.000-?Sym 12.5316 eV 98.94 nm f=0.1588 =0.000 + 1A -> 2A 0.21219 + 1A -> 4A 0.67305 + 1B -> 2B 0.21219 + 1B -> 4B 0.67305 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.1513 eV 94.28 nm f=0.0000 =2.000 - 1A -> 5A 0.70436 - 1B -> 5B -0.70436 + Excited State 7: 3.000-?Sym 13.1883 eV 94.01 nm f=0.0000 =2.000 + 1A -> 5A 0.70402 + 1B -> 5B -0.70402 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3181 eV 86.59 nm f=0.0000 =2.000 - 1A -> 6A -0.29792 - 1A -> 7A 0.64129 - 1B -> 6B -0.64129 - 1B -> 7B 0.29792 + Excited State 8: 3.000-?Sym 14.3557 eV 86.37 nm f=0.0000 =2.000 + 1A -> 6A -0.16145 + 1A -> 7A 0.68805 + 1B -> 6B -0.68805 + 1B -> 7B 0.16145 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3181 eV 86.59 nm f=0.0000 =2.000 - 1A -> 6A 0.64129 - 1A -> 7A 0.29792 - 1B -> 6B -0.29792 - 1B -> 7B -0.64129 + Excited State 9: 3.000-?Sym 14.3557 eV 86.37 nm f=0.0000 =2.000 + 1A -> 6A -0.68805 + 1A -> 7A -0.16145 + 1B -> 6B 0.16145 + 1B -> 7B 0.68805 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 14.9149 eV 83.13 nm f=0.0000 =0.000 - 1A -> 5A 0.70636 - 1B -> 5B 0.70636 + Excited State 10: 1.000-?Sym 14.9452 eV 82.96 nm f=0.0000 =0.000 + 1A -> 5A 0.70603 + 1B -> 5B 0.70603 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 4.6 + Leave Link 914 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 2.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 56 6.236096 - Leave Link 108 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -30574,7 +30062,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 92.0946006 92.0946006 - Leave Link 202 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -30588,7 +30076,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -30599,14 +30087,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -30623,7 +30111,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.941855559913830 - Leave Link 401 at Mon Jan 11 09:45:27 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:12 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -30737,7 +30225,7 @@ KE= 7.607726996308D-01 PE=-2.087612079120D+00 EE= 2.776538314900D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:29 2021, MaxMem= 33554432 cpu: 1.0 + Leave Link 502 at Wed Jan 20 17:05:13 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -30755,10 +30243,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.99068674D-01 - Leave Link 801 at Mon Jan 11 09:45:29 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -30770,73 +30258,71 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.927889678802261 - Root 2 : 2.562341805058870 - Root 3 : 9.271130758403343 - Root 4 : 10.513415078303950 - Root 5 : 11.202430145458860 - Root 6 : 11.902597434086970 - Root 7 : 13.255216274785710 - Root 8 : 14.332025579832280 - Root 9 : 14.332025579833390 - Root 10 : 15.013492343689790 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.089671190950488 + Root 2 : 6.575519447162689 + Root 3 : 9.335763055779383 + Root 4 : 10.644414353681700 + Root 5 : 11.265937249123210 + Root 6 : 12.526138143894090 + Root 7 : 13.292692356643730 + Root 8 : 14.369558290909960 + Root 9 : 14.369558290913180 + Root 10 : 15.043432060379570 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001371140734928 + Root 4 not converged, maximum delta is 0.002929607617970 Root 5 has converged. - Root 6 not converged, maximum delta is 0.001122043594565 - Root 7 not converged, maximum delta is 0.001334695461287 - Root 8 not converged, maximum delta is 0.301277363097632 - Root 9 not converged, maximum delta is 0.301277363097592 - Root 10 not converged, maximum delta is 0.001472290803185 + Root 6 not converged, maximum delta is 0.004929862895043 + Root 7 not converged, maximum delta is 0.004353838067185 + Root 8 not converged, maximum delta is 0.002475299137542 + Root 9 not converged, maximum delta is 0.002475299137552 + Root 10 not converged, maximum delta is 0.004024806505704 Excitation Energies [eV] at current iteration: - Root 1 : -1.927904275955387 Change is -0.000014597153126 - Root 2 : 2.562291760280468 Change is -0.000050044778402 - Root 3 : 9.271010613523689 Change is -0.000120144879655 - Root 4 : 10.513151430534460 Change is -0.000263647769492 - Root 5 : 11.202294661098420 Change is -0.000135484360441 - Root 6 : 11.902284687143580 Change is -0.000312746943394 - Root 7 : 13.254770010881430 Change is -0.000446263904280 - Root 8 : 14.331972702831140 Change is -0.000052877001147 - Root 9 : 14.331972702831860 Change is -0.000052877001530 - Root 10 : 15.013098060146630 Change is -0.000394283543165 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. - DSYEVD-2 returned Info= 105 IAlg= 4 N= 52 NDim= 52 NE2= 467052 trying DSYEV. + Root 1 : -3.089712470923221 Change is -0.000041279972733 + Root 2 : 6.575395205369050 Change is -0.000124241793639 + Root 3 : 9.335660124766193 Change is -0.000102931013191 + Root 4 : 10.643990468711000 Change is -0.000423884970704 + Root 5 : 11.265775427342200 Change is -0.000161821781011 + Root 6 : 12.525318509722440 Change is -0.000819634171658 + Root 7 : 13.291965989117540 Change is -0.000726367526191 + Root 8 : 14.369462312927430 Change is -0.000095977982524 + Root 9 : 14.369462312930630 Change is -0.000095977982548 + Root 10 : 15.042631439122280 Change is -0.000800621257290 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.399320447887953 - Root 9 not converged, maximum delta is 0.399320447887225 + Root 6 not converged, maximum delta is 0.001040279731514 + Root 7 not converged, maximum delta is 0.001128734865707 + Root 8 not converged, maximum delta is 0.008788506138749 + Root 9 not converged, maximum delta is 0.008788506138755 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.927901667723562 Change is 0.000002608231825 - Root 2 : 2.562291757948537 Change is -0.000000002331931 - Root 3 : 9.271010566207694 Change is -0.000000047315994 - Root 4 : 10.513150909914140 Change is -0.000000520620322 - Root 5 : 11.202294562072170 Change is -0.000000099026254 - Root 6 : 11.902284530363010 Change is -0.000000156780572 - Root 7 : 13.254767288895820 Change is -0.000002721985612 - Root 8 : 14.331972595873610 Change is -0.000000106957523 - Root 9 : 14.331972595874620 Change is -0.000000106957236 - Root 10 : 15.013097620985520 Change is -0.000000439161111 - Iteration 4 Dimension 54 NMult 52 NNew 2 + Root 1 : -3.089712510348221 Change is -0.000000039425000 + Root 2 : 6.575395153272387 Change is -0.000000052096663 + Root 3 : 9.335660098165903 Change is -0.000000026600290 + Root 4 : 10.643971682157290 Change is -0.000018786553708 + Root 5 : 11.265775426627490 Change is -0.000000000714707 + Root 6 : 12.525296885358850 Change is -0.000021624363584 + Root 7 : 13.291711759579360 Change is -0.000254229538180 + Root 8 : 14.369462112003900 Change is -0.000000200923531 + Root 9 : 14.369462112007070 Change is -0.000000200923562 + Root 10 : 15.042630811061470 Change is -0.000000628060809 + Iteration 4 Dimension 28 NMult 26 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. - DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 449754 trying DSYEV. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -30844,84 +30330,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.272279474499402 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.272279474499466 + Root 8 not converged, maximum delta is 0.012613169819401 + Root 9 not converged, maximum delta is 0.012613169819400 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.927901667723839 Change is -0.000000000000277 - Root 2 : 2.562291757949403 Change is 0.000000000000866 - Root 3 : 9.271010566207687 Change is -0.000000000000008 - Root 4 : 10.513150909914100 Change is -0.000000000000039 - Root 5 : 11.202294562072820 Change is 0.000000000000653 - Root 6 : 11.902284530362960 Change is -0.000000000000048 - Root 7 : 13.254767288895790 Change is -0.000000000000026 - Root 8 : 14.331972566928080 Change is -0.000000028946544 - Root 9 : 14.331972566930490 Change is -0.000000028943121 - Root 10 : 15.013097620986210 Change is 0.000000000000695 - Iteration 5 Dimension 56 NMult 54 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - DSYEVD-2 returned Info= 113 IAlg= 4 N= 56 NDim= 56 NE2= 433691 trying DSYEV. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.489473117145806 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.489473117145820 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.927901667723647 Change is 0.000000000000192 - Root 2 : 2.562291757948216 Change is -0.000000000001187 - Root 3 : 9.271010566207721 Change is 0.000000000000035 - Root 4 : 10.513150909914220 Change is 0.000000000000118 - Root 5 : 11.202294562072870 Change is 0.000000000000051 - Root 6 : 11.902284530363000 Change is 0.000000000000042 - Root 7 : 13.254767288895790 Change is 0.000000000000000 - Root 8 : 14.331972566775540 Change is -0.000000000154951 - Root 9 : 14.331972566777160 Change is -0.000000000150921 - Root 10 : 15.013097620986200 Change is -0.000000000000006 + Root 1 : -3.089712510348197 Change is 0.000000000000024 + Root 2 : 6.575395147978692 Change is -0.000000005293695 + Root 3 : 9.335660086374386 Change is -0.000000011791516 + Root 4 : 10.643971682157360 Change is 0.000000000000066 + Root 5 : 11.265775426627550 Change is 0.000000000000054 + Root 6 : 12.525296832095140 Change is -0.000000053263714 + Root 7 : 13.291711430087200 Change is -0.000000329492159 + Root 8 : 14.369462112003890 Change is -0.000000000000012 + Root 9 : 14.369462112007100 Change is 0.000000000000036 + Root 10 : 15.042630811061480 Change is 0.000000000000012 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.501 Y2= 0.501 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.789 Y2= 0.789 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0299 4.1203 0.2587 + 2 0.0000 0.0000 4.3162 18.6292 3.0011 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5843 0.3415 0.0996 + 6 0.0000 0.0000 0.7438 0.5532 0.1698 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -30929,11 +30386,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1764 0.0311 0.2202 + 2 0.0000 0.0000 -0.1176 0.0138 0.0382 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1978 0.0391 0.0596 + 6 0.0000 0.0000 0.1939 0.0376 0.0545 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -30953,15 +30410,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0999 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7334 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7425 -0.7425 0.2811 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2336 0.0000 0.0000 0.0000 + 5 -0.7058 -0.7058 0.2676 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2094 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2607 0.2607 3.7603 0.0000 0.0000 0.0000 + 10 0.2527 0.2527 3.6370 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -30991,11 +30448,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3580 0.3580 0.2387 + 2 0.0000 0.0000 -0.5076 0.5076 0.3384 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1156 0.1156 0.0771 + 6 0.0000 0.0000 0.1442 -0.1442 -0.0962 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -31004,76 +30461,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.9279 eV -643.10 nm f=-0.0000 =2.000 - 1A -> 2A -0.86356 - 1B -> 2B 0.86356 - 1A <- 2A 0.49937 - 1B <- 2B -0.49937 + Excited State 1: 3.000-?Sym -3.0897 eV -401.28 nm f=-0.0000 =2.000 + 1A -> 2A -0.70275 + 1B -> 2B 0.70275 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.959677903844 + Total Energy, E(CIS) = -1.00237366855 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.5623 eV 483.88 nm f=0.2587 =0.000 - 1A -> 2A 0.94456 - 1B -> 2B 0.94456 - 1A <- 2A -0.62619 - 1B <- 2B -0.62619 + Excited State 2: 1.000-?Sym 6.5754 eV 188.56 nm f=3.0011 =0.000 + 1A -> 2A 0.67132 + 1A -> 4A -0.21673 + 1B -> 2B 0.67132 + 1B -> 4B -0.21673 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.2710 eV 133.73 nm f=0.0000 =2.000 - 1A -> 3A -0.70440 - 1B -> 3B 0.70440 + Excited State 3: 3.000-?Sym 9.3357 eV 132.81 nm f=0.0000 =2.000 + 1A -> 3A -0.70359 + 1B -> 3B 0.70359 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.5132 eV 117.93 nm f=0.0000 =2.000 - 1A -> 4A 0.70328 - 1B -> 4B -0.70328 + Excited State 4: 3.000-?Sym 10.6440 eV 116.48 nm f=0.0000 =2.000 + 1A -> 4A 0.70154 + 1B -> 4B -0.70154 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.2023 eV 110.68 nm f=0.0000 =0.000 - 1A -> 3A 0.70696 - 1B -> 3B 0.70696 + Excited State 5: 1.000-?Sym 11.2658 eV 110.05 nm f=0.0000 =0.000 + 1A -> 3A 0.70606 + 1B -> 3B 0.70606 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.9023 eV 104.17 nm f=0.0996 =0.000 - 1A -> 2A 0.10085 - 1A -> 4A 0.70771 - 1B -> 2B 0.10085 - 1B -> 4B 0.70771 - 1A <- 2A -0.10337 - 1B <- 2B -0.10337 + Excited State 6: 1.000-?Sym 12.5253 eV 98.99 nm f=0.1698 =0.000 + 1A -> 2A 0.21383 + 1A -> 4A 0.67240 + 1B -> 2B 0.21383 + 1B -> 4B 0.67240 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.2548 eV 93.54 nm f=0.0000 =2.000 - 1A -> 5A 0.70486 - 1B -> 5B -0.70486 + Excited State 7: 3.000-?Sym 13.2917 eV 93.28 nm f=0.0000 =2.000 + 1A -> 5A 0.70451 + 1B -> 5B -0.70451 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3320 eV 86.51 nm f=0.0000 =2.000 - 1A -> 6A -0.30689 - 1A -> 7A 0.63705 - 1B -> 6B 0.57290 - 1B -> 7B -0.41448 + Excited State 8: 3.000-?Sym 14.3695 eV 86.28 nm f=0.0000 =2.000 + 1A -> 6A -0.31860 + 1A -> 7A 0.63085 + 1B -> 6B 0.58026 + 1B -> 7B -0.40345 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3320 eV 86.51 nm f=0.0000 =2.000 - 1A -> 6A 0.63705 - 1A -> 7A 0.30689 - 1B -> 6B -0.41448 - 1B -> 7B -0.57290 + Excited State 9: 3.000-?Sym 14.3695 eV 86.28 nm f=0.0000 =2.000 + 1A -> 6A -0.63085 + 1A -> 7A -0.31860 + 1B -> 6B 0.40345 + 1B -> 7B 0.58026 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.0131 eV 82.58 nm f=0.0000 =0.000 - 1A -> 5A 0.70646 - 1B -> 5B 0.70646 + Excited State 10: 1.000-?Sym 15.0426 eV 82.42 nm f=0.0000 =0.000 + 1A -> 5A 0.70613 + 1B -> 5B 0.70613 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 5.0 + Leave Link 914 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 57 6.330583 - Leave Link 108 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -31096,7 +30549,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 89.3660237 89.3660237 - Leave Link 202 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -31110,7 +30563,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -31121,14 +30574,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:36 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -31145,7 +30598,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.940892706918375 - Leave Link 401 at Mon Jan 11 09:45:37 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:18 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -31246,7 +30699,7 @@ KE= 7.627992236287D-01 PE=-2.083551676471D+00 EE= 2.756600783361D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:38 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:05:19 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -31264,10 +30717,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.96756454D-01 - Leave Link 801 at Mon Jan 11 09:45:38 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -31279,69 +30732,69 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.876515320962933 - Root 2 : 2.486697406478304 - Root 3 : 9.222504782514967 - Root 4 : 10.496157767914710 - Root 5 : 11.147011074543070 - Root 6 : 11.890091711156010 - Root 7 : 13.356937913316690 - Root 8 : 14.343862706418120 - Root 9 : 14.343862706420580 - Root 10 : 15.111576888284720 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.134856738784114 + Root 2 : 6.577099707355482 + Root 3 : 9.286687207308844 + Root 4 : 10.628595942667340 + Root 5 : 11.210795742147690 + Root 6 : 12.521944235235580 + Root 7 : 13.394407368531530 + Root 8 : 14.381363032306660 + Root 9 : 14.381363032308480 + Root 10 : 15.140842683808000 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001229476210773 + Root 4 not converged, maximum delta is 0.002690722090477 Root 5 has converged. - Root 6 not converged, maximum delta is 0.001010923127461 - Root 7 not converged, maximum delta is 0.001359164448859 - Root 8 not converged, maximum delta is 0.247731582018936 - Root 9 not converged, maximum delta is 0.247731582018907 - Root 10 not converged, maximum delta is 0.001382135323486 + Root 6 not converged, maximum delta is 0.004678508629215 + Root 7 not converged, maximum delta is 0.002624328091161 + Root 8 not converged, maximum delta is 0.003790050520285 + Root 9 not converged, maximum delta is 0.003790050520281 + Root 10 not converged, maximum delta is 0.003982735008568 Excitation Energies [eV] at current iteration: - Root 1 : -1.876530718444980 Change is -0.000015397482048 - Root 2 : 2.486646708489606 Change is -0.000050697988697 - Root 3 : 9.222388698195672 Change is -0.000116084319294 - Root 4 : 10.495914165173270 Change is -0.000243602741438 - Root 5 : 11.146912767750800 Change is -0.000098306792272 - Root 6 : 11.889853898519360 Change is -0.000237812636652 - Root 7 : 13.356492761040480 Change is -0.000445152276213 - Root 8 : 14.343816647679900 Change is -0.000046058738220 - Root 9 : 14.343816647682150 Change is -0.000046058738431 - Root 10 : 15.111209878824160 Change is -0.000367009460563 - Iteration 3 Dimension 52 NMult 40 NNew 12 - CISAX will form 12 AO SS matrices at one time. - NMat= 12 NSing= 12 JSym2X= 0. + Root 1 : -3.134900215432667 Change is -0.000043476648553 + Root 2 : 6.576975913980913 Change is -0.000123793374570 + Root 3 : 9.286593766303714 Change is -0.000093441005131 + Root 4 : 10.628250147276570 Change is -0.000345795390773 + Root 5 : 11.210647187005290 Change is -0.000148555142400 + Root 6 : 12.521184653885250 Change is -0.000759581350331 + Root 7 : 13.393623690632670 Change is -0.000783677898856 + Root 8 : 14.381267282680850 Change is -0.000095749625811 + Root 9 : 14.381267282682730 Change is -0.000095749625751 + Root 10 : 15.140071295050560 Change is -0.000771388757438 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.227329541758614 - Root 9 not converged, maximum delta is 0.227329541758475 + Root 6 not converged, maximum delta is 0.001075897015348 + Root 7 not converged, maximum delta is 0.001615619524384 + Root 8 not converged, maximum delta is 0.011142953326068 + Root 9 not converged, maximum delta is 0.011142953326072 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.876526807443687 Change is 0.000003911001293 - Root 2 : 2.486646706138508 Change is -0.000000002351099 - Root 3 : 9.222388643216881 Change is -0.000000054978791 - Root 4 : 10.495913833686660 Change is -0.000000331486606 - Root 5 : 11.146912744199220 Change is -0.000000023551577 - Root 6 : 11.889853731980200 Change is -0.000000166539160 - Root 7 : 13.356492651562130 Change is -0.000000109478353 - Root 8 : 14.343816538028010 Change is -0.000000109651886 - Root 9 : 14.343816538028190 Change is -0.000000109653956 - Root 10 : 15.111209443868460 Change is -0.000000434955699 - Iteration 4 Dimension 54 NMult 52 NNew 2 + Root 1 : -3.134900246781757 Change is -0.000000031349090 + Root 2 : 6.576975828866065 Change is -0.000000085114848 + Root 3 : 9.286593766269389 Change is -0.000000000034325 + Root 4 : 10.628234162022850 Change is -0.000015985253722 + Root 5 : 11.210647180653900 Change is -0.000000006351390 + Root 6 : 12.521163135582720 Change is -0.000021518302530 + Root 7 : 13.393469947945440 Change is -0.000153742687230 + Root 8 : 14.381267101912020 Change is -0.000000180768828 + Root 9 : 14.381267101913900 Change is -0.000000180768828 + Root 10 : 15.140070766480310 Change is -0.000000528570251 + Iteration 4 Dimension 28 NMult 26 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -31351,55 +30804,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.152304416148891 - Root 9 not converged, maximum delta is 0.152304416149578 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.876526807443490 Change is 0.000000000000197 - Root 2 : 2.486646706138805 Change is 0.000000000000298 - Root 3 : 9.222388643216792 Change is -0.000000000000089 - Root 4 : 10.495913833686680 Change is 0.000000000000015 - Root 5 : 11.146912744198520 Change is -0.000000000000708 - Root 6 : 11.889853731980270 Change is 0.000000000000063 - Root 7 : 13.356492651562160 Change is 0.000000000000036 - Root 8 : 14.343816537604920 Change is -0.000000000423089 - Root 9 : 14.343816537607670 Change is -0.000000000420521 - Root 10 : 15.111209443868260 Change is -0.000000000000205 + Root 1 : -3.134900246781796 Change is -0.000000000000039 + Root 2 : 6.576975824295360 Change is -0.000000004570704 + Root 3 : 9.286593699985399 Change is -0.000000066283990 + Root 4 : 10.628234162022860 Change is 0.000000000000018 + Root 5 : 11.210647180653930 Change is 0.000000000000030 + Root 6 : 12.521163086035690 Change is -0.000000049547024 + Root 7 : 13.393468929244530 Change is -0.000001018700909 + Root 8 : 14.381267101911990 Change is -0.000000000000036 + Root 9 : 14.381267101913830 Change is -0.000000000000073 + Root 10 : 15.140070766480350 Change is 0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.533 Y2= 0.533 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.829 Y2= 0.829 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0246 4.0991 0.2497 + 2 0.0000 0.0000 4.3736 19.1285 3.0822 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5881 0.3459 0.1008 + 6 0.0000 0.0000 0.7694 0.5920 0.1816 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -31407,11 +30860,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1699 0.0289 0.2106 + 2 0.0000 0.0000 -0.1126 0.0127 0.0350 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1981 0.0392 0.0599 + 6 0.0000 0.0000 0.1955 0.0382 0.0554 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -31431,15 +30884,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0755 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.7127 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7387 -0.7387 0.2909 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2539 0.0000 0.0000 0.0000 + 5 -0.7018 -0.7018 0.2775 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2376 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2572 0.2572 3.8309 0.0000 0.0000 0.0000 + 10 0.2493 0.2493 3.7073 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -31469,11 +30922,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3440 0.3440 0.2293 + 2 0.0000 0.0000 -0.4924 0.4924 0.3283 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1165 0.1165 0.0777 + 6 0.0000 0.0000 0.1504 -0.1504 -0.1003 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -31482,76 +30935,68 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.8765 eV -660.71 nm f=-0.0000 =2.000 - 1A -> 2A -0.87282 - 1B -> 2B 0.87282 - 1A <- 2A 0.51509 - 1B <- 2B -0.51509 + Excited State 1: 3.000-?Sym -3.1349 eV -395.50 nm f=-0.0000 =2.000 + 1A -> 2A -0.70278 + 1B -> 2B 0.70278 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.956090122922 + Total Energy, E(CIS) = -1.00233449792 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.4866 eV 498.60 nm f=0.2497 =0.000 - 1A -> 2A 0.95515 - 1B -> 2B 0.95515 - 1A <- 2A -0.64204 - 1B <- 2B -0.64204 + Excited State 2: 1.000-?Sym 6.5770 eV 188.51 nm f=3.0822 =0.000 + 1A -> 2A 0.67062 + 1A -> 4A -0.21859 + 1B -> 2B 0.67062 + 1B -> 4B -0.21859 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.2224 eV 134.44 nm f=0.0000 =2.000 - 1A -> 3A -0.70484 - 1B -> 3B 0.70484 + Excited State 3: 3.000-?Sym 9.2866 eV 133.51 nm f=0.0000 =2.000 + 1A -> 3A -0.70402 + 1B -> 3B 0.70402 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4959 eV 118.13 nm f=0.0000 =2.000 - 1A -> 4A 0.70341 - 1B -> 4B -0.70341 + Excited State 4: 3.000-?Sym 10.6282 eV 116.66 nm f=0.0000 =2.000 + 1A -> 4A 0.70160 + 1B -> 4B -0.70160 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.1469 eV 111.23 nm f=0.0000 =0.000 - 1A -> 3A 0.70706 - 1B -> 3B 0.70706 + Excited State 5: 1.000-?Sym 11.2106 eV 110.60 nm f=0.0000 =0.000 + 1A -> 3A 0.70616 + 1B -> 3B 0.70616 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8899 eV 104.28 nm f=0.1008 =0.000 - 1A -> 2A 0.10128 - 1A -> 4A 0.70773 - 1B -> 2B 0.10128 - 1B -> 4B 0.70773 - 1A <- 2A -0.10395 - 1B <- 2B -0.10395 + Excited State 6: 1.000-?Sym 12.5212 eV 99.02 nm f=0.1816 =0.000 + 1A -> 2A 0.21547 + 1A -> 4A 0.67174 + 1B -> 2B 0.21547 + 1B -> 4B 0.67174 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.3565 eV 92.83 nm f=0.0000 =2.000 - 1A -> 5A 0.70526 - 1B -> 5B -0.70526 + Excited State 7: 3.000-?Sym 13.3935 eV 92.57 nm f=0.0000 =2.000 + 1A -> 5A 0.70490 + 1B -> 5B -0.70490 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3438 eV 86.44 nm f=0.0000 =2.000 - 1A -> 6A -0.22566 - 1A -> 7A 0.67014 - 1B -> 6B 0.19599 - 1B -> 7B -0.67941 + Excited State 8: 3.000-?Sym 14.3813 eV 86.21 nm f=0.0000 =2.000 + 1A -> 6A 0.70647 + 1B -> 6B -0.70664 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3438 eV 86.44 nm f=0.0000 =2.000 - 1A -> 6A 0.67014 - 1A -> 7A 0.22566 - 1B -> 6B -0.67941 - 1B -> 7B -0.19599 + Excited State 9: 3.000-?Sym 14.3813 eV 86.21 nm f=0.0000 =2.000 + 1A -> 7A -0.70647 + 1B -> 7B 0.70664 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.1112 eV 82.05 nm f=0.0000 =0.000 - 1A -> 5A 0.70655 - 1B -> 5B 0.70655 + Excited State 10: 1.000-?Sym 15.1401 eV 81.89 nm f=0.0000 =0.000 + 1A -> 5A 0.70623 + 1B -> 5B 0.70623 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:43 2021, MaxMem= 33554432 cpu: 4.4 + Leave Link 914 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 58 6.425069 - Leave Link 108 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -31574,7 +31019,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 86.7569378 86.7569378 - Leave Link 202 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -31588,7 +31033,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -31599,14 +31044,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -31623,7 +31068,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.939988145481314 - Leave Link 401 at Mon Jan 11 09:45:44 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:24 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -31736,7 +31181,7 @@ KE= 7.647975191626D-01 PE=-2.079682939646D+00 EE= 2.737378768868D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:46 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:05:26 2021, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -31754,10 +31199,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.94542098D-01 - Leave Link 801 at Mon Jan 11 09:45:46 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:26 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -31769,77 +31214,71 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 9 - New state 9 was old state 8 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.826074587986855 - Root 2 : 2.413137959469665 - Root 3 : 9.177675202328082 - Root 4 : 10.480395990097180 - Root 5 : 11.094273234723760 - Root 6 : 11.879672097554240 - Root 7 : 13.455336100983800 - Root 8 : 14.353770174742700 - Root 9 : 14.353770174743440 - Root 10 : 15.207554970561060 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 not converged, maximum delta is 0.001215080036508 - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001290113102361 - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.477899168106562 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.477899168106349 - Root 10 not converged, maximum delta is 0.001323535581621 - Excitation Energies [eV] at current iteration: - Root 1 : -1.826091798552571 Change is -0.000017210565717 - Root 2 : 2.413086685696482 Change is -0.000051273773184 - Root 3 : 9.177563551470547 Change is -0.000111650857536 - Root 4 : 10.480106842011850 Change is -0.000289148085330 - Root 5 : 11.094181804447270 Change is -0.000091430276494 - Root 6 : 11.879429433197280 Change is -0.000242664356954 - Root 7 : 13.454905235561360 Change is -0.000430865422441 - Root 8 : 14.353732207336770 Change is -0.000037967406678 - Root 9 : 14.353732207336850 Change is -0.000037967405844 - Root 10 : 15.207161732614320 Change is -0.000393237946741 - Iteration 3 Dimension 50 NMult 40 NNew 10 + Root 1 : -3.177918557587144 + Root 2 : 6.579374350458792 + Root 3 : 9.241377642438140 + Root 4 : 10.614360996811960 + Root 5 : 11.158233308596250 + Root 6 : 12.520031241634610 + Root 7 : 13.492839843263540 + Root 8 : 14.391262759426890 + Root 9 : 14.391262759427590 + Root 10 : 15.236132395203740 + Iteration 2 Dimension 20 NMult 10 NNew 10 CISAX will form 10 AO SS matrices at one time. NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. + Root 4 not converged, maximum delta is 0.002351673449126 + Root 5 has converged. + Root 6 not converged, maximum delta is 0.004363288640150 + Root 7 not converged, maximum delta is 0.003387643023333 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003846450022224 + Excitation Energies [eV] at current iteration: + Root 1 : -3.177965614499485 Change is -0.000047056912341 + Root 2 : 6.579249414720175 Change is -0.000124935738618 + Root 3 : 9.241293229948660 Change is -0.000084412489479 + Root 4 : 10.614009049943510 Change is -0.000351946868450 + Root 5 : 11.158096889194930 Change is -0.000136419401322 + Root 6 : 12.519334880332580 Change is -0.000696361302024 + Root 7 : 13.491991984406510 Change is -0.000847858857029 + Root 8 : 14.391151318881000 Change is -0.000111440545892 + Root 9 : 14.391151318881730 Change is -0.000111440545856 + Root 10 : 15.235401224092940 Change is -0.000731171110799 + Iteration 3 Dimension 24 NMult 20 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 has converged. + Root 6 not converged, maximum delta is 0.001105295148478 Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.523128442719540 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.523128442720389 + Root 8 not converged, maximum delta is 0.006221522111110 + Root 9 not converged, maximum delta is 0.006221522111111 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.826090460619678 Change is 0.000001337932893 - Root 2 : 2.413086685696447 Change is -0.000000000000034 - Root 3 : 9.177563506143525 Change is -0.000000045327021 - Root 4 : 10.480106459342010 Change is -0.000000382669831 - Root 5 : 11.094181777252620 Change is -0.000000027194649 - Root 6 : 11.879429433197310 Change is 0.000000000000029 - Root 7 : 13.454905068327950 Change is -0.000000167233407 - Root 8 : 14.353732017061620 Change is -0.000000190275237 - Root 9 : 14.353732017062330 Change is -0.000000190274433 - Root 10 : 15.207161156136960 Change is -0.000000576477357 - Iteration 4 Dimension 52 NMult 50 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -3.177965628583369 Change is -0.000000014083883 + Root 2 : 6.579249285463619 Change is -0.000000129256555 + Root 3 : 9.241293221457694 Change is -0.000000008490966 + Root 4 : 10.613995431340460 Change is -0.000013618603051 + Root 5 : 11.158096876544750 Change is -0.000000012650177 + Root 6 : 12.519313895279700 Change is -0.000020985052882 + Root 7 : 13.491951146919750 Change is -0.000040837486753 + Root 8 : 14.391151318881030 Change is 0.000000000000030 + Root 9 : 14.391151318881690 Change is -0.000000000000042 + Root 10 : 15.235400768858470 Change is -0.000000455234466 + Iteration 4 Dimension 27 NMult 24 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -31847,81 +31286,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.546027962907655 - Root 9 not converged, maximum delta is 0.546027962907087 + Root 8 not converged, maximum delta is 0.004103879126091 + Root 9 not converged, maximum delta is 0.004103879126084 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.826090460619813 Change is -0.000000000000135 - Root 2 : 2.413086685696380 Change is -0.000000000000068 - Root 3 : 9.177563506143525 Change is 0.000000000000000 - Root 4 : 10.480106459341940 Change is -0.000000000000079 - Root 5 : 11.094181777252080 Change is -0.000000000000541 - Root 6 : 11.879429433197350 Change is 0.000000000000041 - Root 7 : 13.454905068327880 Change is -0.000000000000066 - Root 8 : 14.353732016245540 Change is -0.000000000816082 - Root 9 : 14.353732016246190 Change is -0.000000000816139 - Root 10 : 15.207161156136450 Change is -0.000000000000505 - Iteration 5 Dimension 54 NMult 52 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.520657941027443 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.520657941027984 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.826090460620353 Change is -0.000000000000540 - Root 2 : 2.413086685696482 Change is 0.000000000000102 - Root 3 : 9.177563506143516 Change is -0.000000000000009 - Root 4 : 10.480106459341950 Change is 0.000000000000015 - Root 5 : 11.094181777252110 Change is 0.000000000000030 - Root 6 : 11.879429433197390 Change is 0.000000000000035 - Root 7 : 13.454905068327970 Change is 0.000000000000085 - Root 8 : 14.353732015805690 Change is -0.000000000440505 - Root 9 : 14.353732015807090 Change is -0.000000000438445 - Root 10 : 15.207161156136490 Change is 0.000000000000039 + Root 1 : -3.177965628583408 Change is -0.000000000000039 + Root 2 : 6.579249281942319 Change is -0.000000003521299 + Root 3 : 9.241293221457719 Change is 0.000000000000024 + Root 4 : 10.613995431340470 Change is 0.000000000000006 + Root 5 : 11.158096876544800 Change is 0.000000000000048 + Root 6 : 12.519313849176060 Change is -0.000000046103644 + Root 7 : 13.491951146919770 Change is 0.000000000000018 + Root 8 : 14.391151139017350 Change is -0.000000179863673 + Root 9 : 14.391151139018050 Change is -0.000000179863643 + Root 10 : 15.235400768858550 Change is 0.000000000000079 + Convergence on energies, max DE= 1.80D-07. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.566 Y2= 0.566 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.871 Y2= 0.871 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.014 Y2= 0.014 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.023 Y2= 0.023 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-5.55D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0190 4.0763 0.2410 + 2 0.0000 0.0000 4.4307 19.6315 3.1644 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5910 0.3493 0.1017 + 6 0.0000 0.0000 0.7960 0.6337 0.1944 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -31929,11 +31343,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1636 0.0268 0.2012 + 2 0.0000 0.0000 -0.1077 0.0116 0.0320 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1980 0.0392 0.0599 + 6 0.0000 0.0000 0.1968 0.0387 0.0561 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -31953,15 +31367,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0510 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6918 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7357 -0.7357 0.2953 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2722 0.0000 0.0000 0.0000 + 5 -0.6986 -0.6986 0.2822 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2645 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2525 0.2525 3.9018 0.0000 0.0000 0.0000 + 10 0.2448 0.2448 3.7778 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -31991,11 +31405,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3303 0.3303 0.2202 + 2 0.0000 0.0000 -0.4770 0.4770 0.3180 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1170 0.1170 0.0780 + 6 0.0000 0.0000 0.1567 -0.1567 -0.1044 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32004,76 +31418,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.8261 eV -678.96 nm f=-0.0000 =2.000 - 1A -> 2A -0.88233 - 1B -> 2B 0.88233 - 1A <- 2A 0.53090 - 1B <- 2B -0.53090 + Excited State 1: 3.000-?Sym -3.1780 eV -390.14 nm f=-0.0000 =2.000 + 1A -> 2A -0.70281 + 1B -> 2B 0.70281 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.952614780671 + Total Energy, E(CIS) = -1.00229528112 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.4131 eV 513.80 nm f=0.2410 =0.000 - 1A -> 2A 0.96601 - 1B -> 2B 0.96601 - 1A <- 2A -0.65808 - 1B <- 2B -0.65808 + Excited State 2: 1.000-?Sym 6.5792 eV 188.45 nm f=3.1644 =0.000 + 1A -> 2A 0.66991 + 1A -> 4A -0.22047 + 1B -> 2B 0.66991 + 1B -> 4B -0.22047 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.1776 eV 135.09 nm f=0.0000 =2.000 - 1A -> 3A -0.70520 - 1B -> 3B 0.70520 + Excited State 3: 3.000-?Sym 9.2413 eV 134.16 nm f=0.0000 =2.000 + 1A -> 3A -0.70437 + 1B -> 3B 0.70437 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4801 eV 118.30 nm f=0.0000 =2.000 - 1A -> 4A 0.70354 - 1B -> 4B -0.70354 + Excited State 4: 3.000-?Sym 10.6140 eV 116.81 nm f=0.0000 =2.000 + 1A -> 4A 0.70166 + 1B -> 4B -0.70166 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.0942 eV 111.76 nm f=0.0000 =0.000 - 1A -> 3A 0.70716 - 1B -> 3B 0.70716 + Excited State 5: 1.000-?Sym 11.1581 eV 111.12 nm f=0.0000 =0.000 + 1A -> 3A 0.70625 + 1B -> 3B 0.70625 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8794 eV 104.37 nm f=0.1017 =0.000 - 1A -> 2A 0.10175 - 1A -> 4A 0.70774 - 1B -> 2B 0.10175 - 1B -> 4B 0.70774 - 1A <- 2A -0.10454 - 1B <- 2B -0.10454 + Excited State 6: 1.000-?Sym 12.5193 eV 99.03 nm f=0.1944 =0.000 + 1A -> 2A 0.21712 + 1A -> 4A 0.67106 + 1B -> 2B 0.21712 + 1B -> 4B 0.67106 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.4549 eV 92.15 nm f=0.0000 =2.000 - 1A -> 5A 0.70559 - 1B -> 5B -0.70559 + Excited State 7: 3.000-?Sym 13.4920 eV 91.89 nm f=0.0000 =2.000 + 1A -> 5A 0.70522 + 1B -> 5B -0.70522 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3537 eV 86.38 nm f=0.0000 =2.000 - 1A -> 6A 0.53112 - 1A -> 7A 0.46682 - 1B -> 6B -0.63622 - 1B -> 7B -0.30859 + Excited State 8: 3.000-?Sym 14.3912 eV 86.15 nm f=0.0000 =2.000 + 1A -> 6A 0.17592 + 1A -> 7A 0.68449 + 1B -> 6B -0.69916 + 1B -> 7B 0.10322 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3537 eV 86.38 nm f=0.0000 =2.000 - 1A -> 6A 0.46682 - 1A -> 7A -0.53112 - 1B -> 6B 0.30859 - 1B -> 7B -0.63622 + Excited State 9: 3.000-?Sym 14.3912 eV 86.15 nm f=0.0000 =2.000 + 1A -> 6A -0.68449 + 1A -> 7A 0.17592 + 1B -> 6B 0.10322 + 1B -> 7B 0.69916 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.2072 eV 81.53 nm f=0.0000 =0.000 - 1A -> 5A 0.70664 - 1B -> 5B 0.70664 + Excited State 10: 1.000-?Sym 15.2354 eV 81.38 nm f=0.0000 =0.000 + 1A -> 5A 0.70632 + 1B -> 5B 0.70632 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:51 2021, MaxMem= 33554432 cpu: 4.7 + Leave Link 914 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 59 6.519555 - Leave Link 108 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -32096,7 +31506,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 84.2604663 84.2604663 - Leave Link 202 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -32110,7 +31520,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -32121,14 +31531,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -32146,7 +31556,7 @@ Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479193 trying DSYEV. Harris En=-0.939137897174257 - Leave Link 401 at Mon Jan 11 09:45:52 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:31 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -32247,7 +31657,7 @@ KE= 7.667640926010D-01 PE=-2.075992451876D+00 EE= 2.718841287902D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:45:53 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:05:32 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -32265,10 +31675,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.92420668D-01 - Leave Link 801 at Mon Jan 11 09:45:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:32 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -32280,49 +31690,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 9 - New state 9 was old state 8 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.776595180580484 - Root 2 : 2.341599650471755 - Root 3 : 9.136577411696786 - Root 4 : 10.465993895241930 - Root 5 : 11.044392565467960 - Root 6 : 11.871290617870510 - Root 7 : 13.549128672659470 - Root 8 : 14.361867470128810 - Root 9 : 14.361867470130170 - Root 10 : 15.299650610211350 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.218967559424038 + Root 2 : 6.582272914094002 + Root 3 : 9.199782381834950 + Root 4 : 10.601542780066020 + Root 5 : 11.108467456913460 + Root 6 : 12.520377428963590 + Root 7 : 13.586686411193200 + Root 8 : 14.399315177748280 + Root 9 : 14.399315177748720 + Root 10 : 15.327602112522240 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001101790814779 + Root 4 not converged, maximum delta is 0.002027734486313 Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001293455271577 - Root 8 not converged, maximum delta is 0.428167023883702 - Root 9 not converged, maximum delta is 0.428167023883230 - Root 10 not converged, maximum delta is 0.001317367005605 + Root 6 not converged, maximum delta is 0.004126361735054 + Root 7 not converged, maximum delta is 0.003369975945080 + Root 8 not converged, maximum delta is 0.024683132558007 + Root 9 not converged, maximum delta is 0.024683132557992 + Root 10 not converged, maximum delta is 0.003630697950117 Excitation Energies [eV] at current iteration: - Root 1 : -1.776601806181710 Change is -0.000006625601226 - Root 2 : 2.341546907048227 Change is -0.000052743423528 - Root 3 : 9.136470027195143 Change is -0.000107384501643 - Root 4 : 10.465732813191010 Change is -0.000261082050918 - Root 5 : 11.044310011065930 Change is -0.000082554402033 - Root 6 : 11.871045927015620 Change is -0.000244690854890 - Root 7 : 13.548721899884020 Change is -0.000406772775448 - Root 8 : 14.361816052965520 Change is -0.000051417163289 - Root 9 : 14.361816052965730 Change is -0.000051417164440 - Root 10 : 15.299262957829580 Change is -0.000387652381771 - Iteration 3 Dimension 50 NMult 40 NNew 10 - CISAX will form 10 AO SS matrices at one time. - NMat= 10 NSing= 10 JSym2X= 0. + Root 1 : -3.219019273754636 Change is -0.000051714330598 + Root 2 : 6.582145682851195 Change is -0.000127231242807 + Root 3 : 9.199703774471640 Change is -0.000078607363311 + Root 4 : 10.601274264315480 Change is -0.000268515750542 + Root 5 : 11.108341711615190 Change is -0.000125745298273 + Root 6 : 12.519845850447270 Change is -0.000531578516317 + Root 7 : 13.585884157637520 Change is -0.000802253555681 + Root 8 : 14.399210511956400 Change is -0.000104665791876 + Root 9 : 14.399210511956910 Change is -0.000104665791809 + Root 10 : 15.326923167000480 Change is -0.000678945521759 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -32330,21 +31738,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.050254696287425 - Root 9 not converged, maximum delta is 0.050254696288484 + Root 8 not converged, maximum delta is 0.346362494726037 + Root 9 not converged, maximum delta is 0.346362494726046 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.776590878528852 Change is 0.000010927652858 - Root 2 : 2.341546907047911 Change is -0.000000000000316 - Root 3 : 9.136469992553955 Change is -0.000000034641188 - Root 4 : 10.465732307937340 Change is -0.000000505253668 - Root 5 : 11.044309986438040 Change is -0.000000024627886 - Root 6 : 11.871045927015250 Change is -0.000000000000373 - Root 7 : 13.548721719448050 Change is -0.000000180435973 - Root 8 : 14.361815975880780 Change is -0.000000077084740 - Root 9 : 14.361815975881280 Change is -0.000000077084453 - Root 10 : 15.299262394020150 Change is -0.000000563809425 - Iteration 4 Dimension 52 NMult 50 NNew 2 + Root 1 : -3.219019284586515 Change is -0.000000010831879 + Root 2 : 6.582145515236343 Change is -0.000000167614852 + Root 3 : 9.199703753316099 Change is -0.000000021155542 + Root 4 : 10.601263771636820 Change is -0.000010492678661 + Root 5 : 11.108341696768590 Change is -0.000000014846592 + Root 6 : 12.519828600736950 Change is -0.000017249710323 + Root 7 : 13.585862058524410 Change is -0.000022099113108 + Root 8 : 14.399210308251450 Change is -0.000000203704946 + Root 9 : 14.399210308251730 Change is -0.000000203705188 + Root 10 : 15.326922748482180 Change is -0.000000418518296 + Iteration 4 Dimension 28 NMult 26 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -32354,57 +31762,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.386765016565069 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.386765016564979 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.776590878529199 Change is -0.000000000000347 - Root 2 : 2.341546907048508 Change is 0.000000000000597 - Root 3 : 9.136469992553874 Change is -0.000000000000082 - Root 4 : 10.465732307937300 Change is -0.000000000000039 - Root 5 : 11.044309986437690 Change is -0.000000000000356 - Root 6 : 11.871045927015150 Change is -0.000000000000097 - Root 7 : 13.548721719448020 Change is -0.000000000000030 - Root 8 : 14.361815975827530 Change is -0.000000000053745 - Root 9 : 14.361815975830240 Change is -0.000000000050543 - Root 10 : 15.299262394019980 Change is -0.000000000000169 + Root 1 : -3.219019284586530 Change is -0.000000000000015 + Root 2 : 6.582145515236270 Change is -0.000000000000073 + Root 3 : 9.199703753316056 Change is -0.000000000000042 + Root 4 : 10.601263771636810 Change is -0.000000000000006 + Root 5 : 11.108341696768610 Change is 0.000000000000018 + Root 6 : 12.519828600736930 Change is -0.000000000000018 + Root 7 : 13.585862058524420 Change is 0.000000000000012 + Root 8 : 14.399210308102940 Change is -0.000000000148510 + Root 9 : 14.399210308103190 Change is -0.000000000148534 + Root 10 : 15.326922748482230 Change is 0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.600 Y2= 0.600 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.914 Y2= 0.914 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.015 Y2= 0.015 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0129 4.0519 0.2324 + 2 0.0000 0.0000 4.4876 20.1381 3.2475 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5930 0.3516 0.1023 + 6 0.0000 0.0000 0.8238 0.6787 0.2082 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32412,11 +31818,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1574 0.0248 0.1920 + 2 0.0000 0.0000 -0.1029 0.0106 0.0292 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1976 0.0390 0.0597 + 6 0.0000 0.0000 0.1978 0.0391 0.0567 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32436,15 +31842,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0263 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6707 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7335 -0.7335 0.2950 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2882 0.0000 0.0000 0.0000 + 5 -0.6962 -0.6962 0.2824 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.2897 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2470 0.2470 3.9727 0.0000 0.0000 0.0000 + 10 0.2394 0.2394 3.8483 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -32474,11 +31880,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3169 0.3169 0.2112 + 2 0.0000 0.0000 -0.4616 0.4616 0.3078 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1172 0.1172 0.0781 + 6 0.0000 0.0000 0.1630 -0.1630 -0.1087 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32487,76 +31893,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.7766 eV -697.88 nm f=-0.0000 =2.000 - 1A -> 2A -0.89209 - 1B -> 2B 0.89209 - 1A <- 2A 0.54683 - 1B <- 2B -0.54683 + Excited State 1: 3.000-?Sym -3.2190 eV -385.16 nm f=-0.0000 =2.000 + 1A -> 2A -0.70284 + 1B -> 2B 0.70284 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.949248048635 + Total Energy, E(CIS) = -1.00225631949 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.3415 eV 529.50 nm f=0.2324 =0.000 - 1A -> 2A 0.97715 - 1B -> 2B 0.97715 - 1A <- 2A -0.67431 - 1B <- 2B -0.67431 + Excited State 2: 1.000-?Sym 6.5821 eV 188.36 nm f=3.2475 =0.000 + 1A -> 2A 0.66919 + 1A -> 4A -0.22237 + 1B -> 2B 0.66919 + 1B -> 4B -0.22237 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.1365 eV 135.70 nm f=0.0000 =2.000 - 1A -> 3A -0.70549 - 1B -> 3B 0.70549 + Excited State 3: 3.000-?Sym 9.1997 eV 134.77 nm f=0.0000 =2.000 + 1A -> 3A -0.70465 + 1B -> 3B 0.70465 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4657 eV 118.47 nm f=0.0000 =2.000 - 1A -> 4A 0.70366 - 1B -> 4B -0.70366 + Excited State 4: 3.000-?Sym 10.6013 eV 116.95 nm f=0.0000 =2.000 + 1A -> 4A 0.70172 + 1B -> 4B -0.70172 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 11.0443 eV 112.26 nm f=0.0000 =0.000 - 1A -> 3A 0.70725 - 1B -> 3B 0.70725 + Excited State 5: 1.000-?Sym 11.1083 eV 111.61 nm f=0.0000 =0.000 + 1A -> 3A 0.70632 + 1B -> 3B 0.70632 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8710 eV 104.44 nm f=0.1023 =0.000 - 1A -> 2A 0.10227 - 1A -> 4A 0.70775 - 1B -> 2B 0.10227 - 1B -> 4B 0.70775 - 1A <- 2A -0.10516 - 1B <- 2B -0.10516 + Excited State 6: 1.000-?Sym 12.5198 eV 99.03 nm f=0.2082 =0.000 + 1A -> 2A 0.21878 + 1A -> 4A 0.67036 + 1B -> 2B 0.21878 + 1B -> 4B 0.67036 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.5487 eV 91.51 nm f=0.0000 =2.000 - 1A -> 5A 0.70586 - 1B -> 5B -0.70586 + Excited State 7: 3.000-?Sym 13.5859 eV 91.26 nm f=0.0000 =2.000 + 1A -> 5A 0.70548 + 1B -> 5B -0.70548 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3618 eV 86.33 nm f=0.0000 =2.000 - 1A -> 6A 0.67708 - 1A -> 7A -0.20390 - 1B -> 6B -0.67708 - 1B -> 7B 0.20390 + Excited State 8: 3.000-?Sym 14.3992 eV 86.10 nm f=0.0000 =2.000 + 1A -> 6A -0.69495 + 1A -> 7A -0.12850 + 1B -> 6B 0.69495 + 1B -> 7B 0.12850 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3618 eV 86.33 nm f=0.0000 =2.000 - 1A -> 6A 0.20390 - 1A -> 7A 0.67708 - 1B -> 6B -0.20390 - 1B -> 7B -0.67708 + Excited State 9: 3.000-?Sym 14.3992 eV 86.10 nm f=0.0000 =2.000 + 1A -> 6A -0.12850 + 1A -> 7A 0.69495 + 1B -> 6B 0.12850 + 1B -> 7B -0.69495 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.2993 eV 81.04 nm f=0.0000 =0.000 - 1A -> 5A 0.70671 - 1B -> 5B 0.70671 + Excited State 10: 1.000-?Sym 15.3269 eV 80.89 nm f=0.0000 =0.000 + 1A -> 5A 0.70639 + 1B -> 5B 0.70639 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 4.1 + Leave Link 914 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 60 6.614041 - Leave Link 108 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -32579,7 +31981,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205 - Leave Link 202 at Mon Jan 11 09:45:58 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -32593,7 +31995,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -32604,14 +32006,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -32628,7 +32030,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.938337851538703 - Leave Link 401 at Mon Jan 11 09:45:59 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:37 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -32740,7 +32142,7 @@ KE= 7.686958771269D-01 PE=-2.072467647129D+00 EE= 2.700958164766D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:00 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:05:38 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -32758,10 +32160,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.90387496D-01 - Leave Link 801 at Mon Jan 11 09:46:01 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:38 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -32773,47 +32175,49 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -1.728052354836090 - Root 2 : 2.272019631123302 - Root 3 : 9.099124301029217 - Root 4 : 10.452972141587130 - Root 5 : 10.997516414432650 - Root 6 : 11.864876767200870 - Root 7 : 13.637346792153070 - Root 8 : 14.368224174420210 - Root 9 : 14.368224174422220 - Root 10 : 15.386605828176860 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.258141656657279 + Root 2 : 6.585731525091249 + Root 3 : 9.161819317883797 + Root 4 : 10.590241103408120 + Root 5 : 11.061650876010730 + Root 6 : 12.523224481589330 + Root 7 : 13.674976388689370 + Root 8 : 14.405651499980360 + Root 9 : 14.405651499982930 + Root 10 : 15.413967277521640 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 not converged, maximum delta is 0.001058626700446 + Root 4 not converged, maximum delta is 0.001629555913776 Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001263629684639 - Root 8 not converged, maximum delta is 0.356608308901644 - Root 9 not converged, maximum delta is 0.356608308901797 - Root 10 not converged, maximum delta is 0.001285368315812 + Root 6 not converged, maximum delta is 0.003699028262022 + Root 7 not converged, maximum delta is 0.003168376893494 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.003353639598423 Excitation Energies [eV] at current iteration: - Root 1 : -1.728055032283757 Change is -0.000002677447667 - Root 2 : 2.271965843831295 Change is -0.000053787292007 - Root 3 : 9.099020361225586 Change is -0.000103939803632 - Root 4 : 10.452762636996600 Change is -0.000209504590529 - Root 5 : 10.997441834596110 Change is -0.000074579836542 - Root 6 : 11.864700583549710 Change is -0.000176183651151 - Root 7 : 13.636972545403300 Change is -0.000374246749767 - Root 8 : 14.368182778794290 Change is -0.000041395625919 - Root 9 : 14.368182778795690 Change is -0.000041395626532 - Root 10 : 15.386233018223220 Change is -0.000372809953641 - Iteration 3 Dimension 50 NMult 40 NNew 10 - CISAX will form 10 AO SS matrices at one time. - NMat= 10 NSing= 10 JSym2X= 0. + Root 1 : -3.258166094511704 Change is -0.000024437854426 + Root 2 : 6.585601117946941 Change is -0.000130407144307 + Root 3 : 9.161745972913993 Change is -0.000073344969803 + Root 4 : 10.590022497970060 Change is -0.000218605438066 + Root 5 : 11.061534196493380 Change is -0.000116679517348 + Root 6 : 12.522766530566200 Change is -0.000457951023132 + Root 7 : 13.674236139969450 Change is -0.000740248719921 + Root 8 : 14.405558246834240 Change is -0.000093253146122 + Root 9 : 14.405558246836800 Change is -0.000093253146134 + Root 10 : 15.413350859125440 Change is -0.000616418396203 + Iteration 3 Dimension 24 NMult 20 NNew 4 + CISAX will form 4 AO SS matrices at one time. + NMat= 4 NSing= 4 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -32821,21 +32225,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.013692740042696 - Root 9 not converged, maximum delta is 0.013692740043742 + Root 8 not converged, maximum delta is 0.003051473361892 + Root 9 not converged, maximum delta is 0.003051473361891 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.728047711028631 Change is 0.000007321255127 - Root 2 : 2.271965843831838 Change is 0.000000000000543 - Root 3 : 9.099020334829463 Change is -0.000000026396123 - Root 4 : 10.452762307046240 Change is -0.000000329950351 - Root 5 : 10.997441811322780 Change is -0.000000023273329 - Root 6 : 11.864700583549730 Change is 0.000000000000020 - Root 7 : 13.636972375911990 Change is -0.000000169491308 - Root 8 : 14.368182711790220 Change is -0.000000067004075 - Root 9 : 14.368182711791080 Change is -0.000000067004612 - Root 10 : 15.386232469514100 Change is -0.000000548709124 - Iteration 4 Dimension 52 NMult 50 NNew 2 + Root 1 : -3.258166100305746 Change is -0.000000005794042 + Root 2 : 6.585600887749315 Change is -0.000000230197626 + Root 3 : 9.161745940227593 Change is -0.000000032686400 + Root 4 : 10.590014840959860 Change is -0.000007657010192 + Root 5 : 11.061534183091140 Change is -0.000000013402242 + Root 6 : 12.522750655803260 Change is -0.000015874762933 + Root 7 : 13.674221395340750 Change is -0.000014744628697 + Root 8 : 14.405558246834250 Change is 0.000000000000012 + Root 9 : 14.405558246836790 Change is -0.000000000000012 + Root 10 : 15.413350452356070 Change is -0.000000406769371 + Iteration 4 Dimension 26 NMult 24 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -32845,55 +32249,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.381714106138473 - Root 9 not converged, maximum delta is 0.381714106138212 + Root 8 not converged, maximum delta is 0.003291353579589 + Root 9 not converged, maximum delta is 0.003291353579647 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.728047711028369 Change is 0.000000000000262 - Root 2 : 2.271965843831548 Change is -0.000000000000289 - Root 3 : 9.099020334829374 Change is -0.000000000000089 - Root 4 : 10.452762307046150 Change is -0.000000000000094 - Root 5 : 10.997441811322060 Change is -0.000000000000718 - Root 6 : 11.864700583549780 Change is 0.000000000000048 - Root 7 : 13.636972375911990 Change is -0.000000000000006 - Root 8 : 14.368182711739270 Change is -0.000000000050944 - Root 9 : 14.368182711739520 Change is -0.000000000051558 - Root 10 : 15.386232469513980 Change is -0.000000000000118 - Convergence achieved on expansion vectors. + Root 1 : -3.258166100305725 Change is 0.000000000000021 + Root 2 : 6.585600887749315 Change is 0.000000000000000 + Root 3 : 9.161745940227606 Change is 0.000000000000012 + Root 4 : 10.590014840959910 Change is 0.000000000000042 + Root 5 : 11.061534183091120 Change is -0.000000000000018 + Root 6 : 12.522750655803240 Change is -0.000000000000024 + Root 7 : 13.674221395340780 Change is 0.000000000000030 + Root 8 : 14.405558120745860 Change is -0.000000126088389 + Root 9 : 14.405558120748390 Change is -0.000000126088401 + Root 10 : 15.413350452355980 Change is -0.000000000000085 + Convergence on energies, max DE= 1.26D-07. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.636 Y2= 0.636 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 1.959 Y2= 0.959 X2-Y2-1=-1.11D-15 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 2.0065 4.0260 0.2241 + 2 0.0000 0.0000 4.5440 20.6482 3.3315 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5938 0.3526 0.1025 + 6 0.0000 0.0000 0.8529 0.7275 0.2232 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32901,11 +32306,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1514 0.0229 0.1830 + 2 0.0000 0.0000 -0.0982 0.0096 0.0266 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1968 0.0387 0.0592 + 6 0.0000 0.0000 0.1985 0.0394 0.0571 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32925,15 +32330,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -1.0014 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6494 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7318 -0.7318 0.2904 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3016 0.0000 0.0000 0.0000 + 5 -0.6944 -0.6944 0.2786 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3131 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2408 0.2408 4.0435 0.0000 0.0000 0.0000 + 10 0.2335 0.2335 3.9185 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -32963,11 +32368,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.3038 0.3038 0.2025 + 2 0.0000 0.0000 -0.4461 0.4461 0.2974 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1169 0.1169 0.0779 + 6 0.0000 0.0000 0.1693 -0.1693 -0.1129 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -32976,72 +32381,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.7280 eV -717.48 nm f=-0.0000 =2.000 - 1A -> 2A -0.90209 - 1B -> 2B 0.90209 - 1A <- 2A 0.56288 - 1B <- 2B -0.56288 + Excited State 1: 3.000-?Sym -3.2582 eV -380.53 nm f=-0.0000 =2.000 + 1A -> 2A -0.70286 + 1B -> 2B 0.70286 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.945987052992 + Total Energy, E(CIS) = -1.00221787158 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.2720 eV 545.71 nm f=0.2241 =0.000 - 1A -> 2A 0.98856 - 1B -> 2B 0.98856 - 1A <- 2A -0.69074 - 1B <- 2B -0.69074 + Excited State 2: 1.000-?Sym 6.5856 eV 188.27 nm f=3.3315 =0.000 + 1A -> 2A 0.66847 + 1A -> 4A -0.22429 + 1B -> 2B 0.66847 + 1B -> 4B -0.22429 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.0990 eV 136.26 nm f=0.0000 =2.000 - 1A -> 3A -0.70571 - 1B -> 3B 0.70571 + Excited State 3: 3.000-?Sym 9.1617 eV 135.33 nm f=0.0000 =2.000 + 1A -> 3A -0.70487 + 1B -> 3B 0.70487 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4528 eV 118.61 nm f=0.0000 =2.000 - 1A -> 4A 0.70378 - 1B -> 4B -0.70378 + Excited State 4: 3.000-?Sym 10.5900 eV 117.08 nm f=0.0000 =2.000 + 1A -> 4A 0.70177 + 1B -> 4B -0.70177 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.9974 eV 112.74 nm f=0.0000 =0.000 - 1A -> 3A 0.70732 - 1B -> 3B 0.70732 + Excited State 5: 1.000-?Sym 11.0615 eV 112.09 nm f=0.0000 =0.000 + 1A -> 3A 0.70639 + 1B -> 3B 0.70639 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8647 eV 104.50 nm f=0.1025 =0.000 - 1A -> 2A 0.10283 - 1A -> 4A 0.70777 - 1B -> 2B 0.10283 - 1B -> 4B 0.70777 - 1A <- 2A -0.10580 - 1B <- 2B -0.10580 + Excited State 6: 1.000-?Sym 12.5228 eV 99.01 nm f=0.2232 =0.000 + 1A -> 2A 0.22046 + 1A -> 4A 0.66966 + 1B -> 2B 0.22046 + 1B -> 4B 0.66966 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.6370 eV 90.92 nm f=0.0000 =2.000 - 1A -> 5A 0.70607 - 1B -> 5B -0.70607 + Excited State 7: 3.000-?Sym 13.6742 eV 90.67 nm f=0.0000 =2.000 + 1A -> 5A 0.70569 + 1B -> 5B -0.70569 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3682 eV 86.29 nm f=0.0000 =2.000 - 1A -> 7A -0.70094 - 1B -> 6B 0.70094 + Excited State 8: 3.000-?Sym 14.4056 eV 86.07 nm f=0.0000 =2.000 + 1A -> 6A 0.33858 + 1A -> 7A 0.62036 + 1B -> 6B -0.62036 + 1B -> 7B -0.33857 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3682 eV 86.29 nm f=0.0000 =2.000 - 1A -> 6A 0.70094 - 1B -> 7B -0.70094 + Excited State 9: 3.000-?Sym 14.4056 eV 86.07 nm f=0.0000 =2.000 + 1A -> 6A -0.62036 + 1A -> 7A 0.33858 + 1B -> 6B -0.33857 + 1B -> 7B 0.62036 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.3862 eV 80.58 nm f=0.0000 =0.000 - 1A -> 5A 0.70677 - 1B -> 5B 0.70677 + Excited State 10: 1.000-?Sym 15.4134 eV 80.44 nm f=0.0000 =0.000 + 1A -> 5A 0.70646 + 1B -> 5B 0.70646 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 4.1 + Leave Link 914 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 2.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 61 6.708528 - Leave Link 108 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -33064,7 +32469,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579 - Leave Link 202 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -33078,7 +32483,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -33089,14 +32494,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:42 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:43 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -33113,7 +32518,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.937586603710148 - Leave Link 401 at Mon Jan 11 09:46:06 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:43 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -33213,7 +32618,7 @@ KE= 7.705901702876D-01 PE=-2.069096739627D+00 EE= 2.683700113174D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:07 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:05:44 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -33231,10 +32636,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.88438174D-01 - Leave Link 801 at Mon Jan 11 09:46:07 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:45 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -33246,47 +32651,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.680466338415912 - Root 2 : 2.204339643439421 - Root 3 : 9.065201838451372 - Root 4 : 10.441310448325060 - Root 5 : 10.953739462815960 - Root 6 : 11.860496939983610 - Root 7 : 13.719330163194720 - Root 8 : 14.373092168690650 - Root 9 : 14.373092168691270 - Root 10 : 15.467526440223050 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.295483863436720 + Root 2 : 6.589685182751558 + Root 3 : 9.127393794777538 + Root 4 : 10.580363633874700 + Root 5 : 11.017885696449220 + Root 6 : 12.528464238746470 + Root 7 : 13.757034854471830 + Root 8 : 14.410415783200490 + Root 9 : 14.410415783202900 + Root 10 : 15.494332567917960 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. - Root 4 has converged. + Root 4 not converged, maximum delta is 0.001246304644428 Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001205472063952 - Root 8 not converged, maximum delta is 0.106294338648676 - Root 9 not converged, maximum delta is 0.106294338648524 - Root 10 not converged, maximum delta is 0.001232637556399 + Root 6 not converged, maximum delta is 0.003216208278488 + Root 7 not converged, maximum delta is 0.002897937130887 + Root 8 not converged, maximum delta is 0.008104565177471 + Root 9 not converged, maximum delta is 0.008104565177506 + Root 10 not converged, maximum delta is 0.003033881193057 Excitation Energies [eV] at current iteration: - Root 1 : -1.680469072120116 Change is -0.000002733704204 - Root 2 : 2.204283918979696 Change is -0.000055724459725 - Root 3 : 9.065112394585903 Change is -0.000089443865471 - Root 4 : 10.441127043765020 Change is -0.000183404560047 - Root 5 : 10.953671779057100 Change is -0.000067683758852 - Root 6 : 11.860339516870040 Change is -0.000157423113574 - Root 7 : 13.718992880067160 Change is -0.000337283127553 - Root 8 : 14.372959467231910 Change is -0.000132701458736 - Root 9 : 14.372959467232560 Change is -0.000132701458715 - Root 10 : 15.467176883386780 Change is -0.000349556836267 - Iteration 3 Dimension 48 NMult 40 NNew 8 - CISAX will form 8 AO SS matrices at one time. - NMat= 8 NSing= 8 JSym2X= 0. + Root 1 : -3.295510853832571 Change is -0.000026990395851 + Root 2 : 6.589551060056751 Change is -0.000134122694807 + Root 3 : 9.127324233243446 Change is -0.000069561534091 + Root 4 : 10.580188086278330 Change is -0.000175547596373 + Root 5 : 11.017776470965980 Change is -0.000109225483245 + Root 6 : 12.528076978077140 Change is -0.000387260669327 + Root 7 : 13.756367197654590 Change is -0.000667656817235 + Root 8 : 14.410321126719220 Change is -0.000094656481267 + Root 9 : 14.410321126721710 Change is -0.000094656481194 + Root 10 : 15.493785496769250 Change is -0.000547071148715 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -33294,79 +32699,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.243009826290116 - Root 9 not converged, maximum delta is 0.243009826288370 + Root 8 not converged, maximum delta is 0.004687817589474 + Root 9 not converged, maximum delta is 0.004687817589496 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.680469072120190 Change is -0.000000000000073 - Root 2 : 2.204283918979621 Change is -0.000000000000075 - Root 3 : 9.065112381473718 Change is -0.000000013112185 - Root 4 : 10.441127043765010 Change is -0.000000000000009 - Root 5 : 10.953671756460560 Change is -0.000000022596544 - Root 6 : 11.860339516869970 Change is -0.000000000000069 - Root 7 : 13.718992736775450 Change is -0.000000143291718 - Root 8 : 14.372959335769720 Change is -0.000000131462190 - Root 9 : 14.372959335770020 Change is -0.000000131462538 - Root 10 : 15.467176352881740 Change is -0.000000530505038 - Iteration 4 Dimension 50 NMult 48 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.158872789591254 - Root 9 not converged, maximum delta is 0.158872789590083 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.680469072120043 Change is 0.000000000000147 - Root 2 : 2.204283918979808 Change is 0.000000000000187 - Root 3 : 9.065112381473700 Change is -0.000000000000018 - Root 4 : 10.441127043764960 Change is -0.000000000000047 - Root 5 : 10.953671756459750 Change is -0.000000000000811 - Root 6 : 11.860339516869990 Change is 0.000000000000021 - Root 7 : 13.718992736775390 Change is -0.000000000000054 - Root 8 : 14.372959335745480 Change is -0.000000000024244 - Root 9 : 14.372959335748530 Change is -0.000000000021486 - Root 10 : 15.467176352882230 Change is 0.000000000000489 + Root 1 : -3.295510855233293 Change is -0.000000001400722 + Root 2 : 6.589550752379186 Change is -0.000000307677565 + Root 3 : 9.127324189633134 Change is -0.000000043610313 + Root 4 : 10.580183458975180 Change is -0.000004627303145 + Root 5 : 11.017776459986380 Change is -0.000000010979591 + Root 6 : 12.528063008352580 Change is -0.000013969724564 + Root 7 : 13.756356593219960 Change is -0.000010604434632 + Root 8 : 14.410321012658220 Change is -0.000000114060994 + Root 9 : 14.410321012660670 Change is -0.000000114061036 + Root 10 : 15.493785094680720 Change is -0.000000402088525 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.673 Y2= 0.673 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.005 Y2= 1.005 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9997 3.9987 0.2159 + 2 0.0000 0.0000 4.6002 21.1615 3.4163 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5936 0.3524 0.1024 + 6 0.0000 0.0000 0.8834 0.7804 0.2395 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -33374,11 +32755,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1455 0.0212 0.1743 + 2 0.0000 0.0000 -0.0936 0.0088 0.0241 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1956 0.0383 0.0585 + 6 0.0000 0.0000 0.1989 0.0396 0.0573 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -33398,15 +32779,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.9764 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6279 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7308 -0.7308 0.2823 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3121 0.0000 0.0000 0.0000 + 5 -0.6932 -0.6932 0.2712 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3341 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2342 0.2342 4.1139 0.0000 0.0000 0.0000 + 10 0.2270 0.2270 3.9884 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -33436,11 +32817,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2910 0.2910 0.1940 + 2 0.0000 0.0000 -0.4306 0.4306 0.2871 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1161 0.1161 0.0774 + 6 0.0000 0.0000 0.1757 -0.1757 -0.1171 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -33449,72 +32830,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.6805 eV -737.80 nm f=-0.0000 =2.000 - 1A -> 2A -0.91234 - 1B -> 2B 0.91234 - 1A <- 2A 0.57906 - 1B <- 2B -0.57906 + Excited State 1: 3.000-?Sym -3.2955 eV -376.22 nm f=-0.0000 =2.000 + 1A -> 2A -0.70288 + 1B -> 2B 0.70288 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.942828660354 + Total Energy, E(CIS) = -1.00218035637 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.2043 eV 562.47 nm f=0.2159 =0.000 - 1A -> 2A 1.00026 - 1B -> 2B 1.00026 - 1A <- 2A -0.70738 - 1B <- 2B -0.70738 + Excited State 2: 1.000-?Sym 6.5896 eV 188.15 nm f=3.4163 =0.000 + 1A -> 2A 0.66773 + 1A -> 4A -0.22623 + 1B -> 2B 0.66773 + 1B -> 4B -0.22623 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.0651 eV 136.77 nm f=0.0000 =2.000 - 1A -> 3A -0.70590 - 1B -> 3B 0.70590 + Excited State 3: 3.000-?Sym 9.1273 eV 135.84 nm f=0.0000 =2.000 + 1A -> 3A -0.70506 + 1B -> 3B 0.70506 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4411 eV 118.75 nm f=0.0000 =2.000 - 1A -> 4A 0.70389 - 1B -> 4B -0.70389 + Excited State 4: 3.000-?Sym 10.5802 eV 117.19 nm f=0.0000 =2.000 + 1A -> 4A 0.70182 + 1B -> 4B -0.70182 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.9537 eV 113.19 nm f=0.0000 =0.000 - 1A -> 3A 0.70738 - 1B -> 3B 0.70738 + Excited State 5: 1.000-?Sym 11.0178 eV 112.53 nm f=0.0000 =0.000 + 1A -> 3A 0.70645 + 1B -> 3B 0.70645 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8603 eV 104.54 nm f=0.1024 =0.000 - 1A -> 2A 0.10344 - 1A -> 4A 0.70778 - 1B -> 2B 0.10344 - 1B -> 4B 0.70778 - 1A <- 2A -0.10647 - 1B <- 2B -0.10647 + Excited State 6: 1.000-?Sym 12.5281 eV 98.97 nm f=0.2395 =0.000 + 1A -> 2A 0.22217 + 1A -> 4A 0.66894 + 1B -> 2B 0.22217 + 1B -> 4B 0.66894 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.7190 eV 90.37 nm f=0.0000 =2.000 - 1A -> 5A 0.70624 - 1B -> 5B -0.70624 + Excited State 7: 3.000-?Sym 13.7564 eV 90.13 nm f=0.0000 =2.000 + 1A -> 5A 0.70586 + 1B -> 5B -0.70586 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3730 eV 86.26 nm f=0.0000 =2.000 - 1A -> 7A 0.70649 - 1B -> 7B -0.70649 + Excited State 8: 3.000-?Sym 14.4103 eV 86.04 nm f=0.0000 =2.000 + 1A -> 6A 0.69820 + 1A -> 7A 0.10949 + 1B -> 6B -0.69820 + 1B -> 7B -0.10949 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3730 eV 86.26 nm f=0.0000 =2.000 - 1A -> 6A -0.70649 - 1B -> 6B 0.70649 + Excited State 9: 3.000-?Sym 14.4103 eV 86.04 nm f=0.0000 =2.000 + 1A -> 6A 0.10949 + 1A -> 7A -0.69820 + 1B -> 6B -0.10949 + 1B -> 7B 0.69820 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.4672 eV 80.16 nm f=0.0000 =0.000 - 1A -> 5A 0.70682 - 1B -> 5B 0.70682 + Excited State 10: 1.000-?Sym 15.4938 eV 80.02 nm f=0.0000 =0.000 + 1A -> 5A 0.70652 + 1B -> 5B 0.70652 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 3.9 + Leave Link 914 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 2.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 62 6.803014 - Leave Link 108 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -33537,7 +32918,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 77.3850463 77.3850463 - Leave Link 202 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -33551,7 +32932,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:11 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -33562,14 +32943,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:48 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -33586,7 +32967,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.936883298128301 - Leave Link 401 at Mon Jan 11 09:46:12 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:49 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -33698,7 +33079,7 @@ KE= 7.724445991034D-01 PE=-2.065868673598D+00 EE= 2.667038749885D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:13 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:05:50 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -33716,10 +33097,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.86568544D-01 - Leave Link 801 at Mon Jan 11 09:46:13 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:50 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -33731,47 +33112,49 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + New state 8 was old state 9 + New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -1.633846707021354 - Root 2 : 2.138485232390070 - Root 3 : 9.034719394004686 - Root 4 : 10.430878737969790 - Root 5 : 10.913115407323560 - Root 6 : 11.857995802937000 - Root 7 : 13.794687143979010 - Root 8 : 14.376302218811900 - Root 9 : 14.376302218813850 - Root 10 : 15.541851719755900 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.331127884584550 + Root 2 : 6.594064591405736 + Root 3 : 9.096398205628645 + Root 4 : 10.571806010114450 + Root 5 : 10.977232537531160 + Root 6 : 12.536020305384990 + Root 7 : 13.832468623568140 + Root 8 : 14.413709394323540 + Root 9 : 14.413709394324600 + Root 10 : 15.568136735436730 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001127472510833 - Root 8 not converged, maximum delta is 0.468375639525496 - Root 9 not converged, maximum delta is 0.468375639524615 - Root 10 not converged, maximum delta is 0.001164431834040 + Root 6 not converged, maximum delta is 0.002704260772032 + Root 7 not converged, maximum delta is 0.002591997262995 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002688297814669 Excitation Energies [eV] at current iteration: - Root 1 : -1.633846387044988 Change is 0.000000319976366 - Root 2 : 2.138443011314953 Change is -0.000042221075118 - Root 3 : 9.034633573351053 Change is -0.000085820653632 - Root 4 : 10.430717958048590 Change is -0.000160779921191 - Root 5 : 10.913053482101380 Change is -0.000061925222181 - Root 6 : 11.857856222803020 Change is -0.000139580133982 - Root 7 : 13.794392004018460 Change is -0.000295139960551 - Root 8 : 14.376280608547810 Change is -0.000021610264088 - Root 9 : 14.376280608547950 Change is -0.000021610265897 - Root 10 : 15.541531888549520 Change is -0.000319831206378 - Iteration 3 Dimension 48 NMult 40 NNew 8 - CISAX will form 8 AO SS matrices at one time. - NMat= 8 NSing= 8 JSym2X= 0. + Root 1 : -3.331159078025047 Change is -0.000031193440496 + Root 2 : 6.593926359802140 Change is -0.000138231603597 + Root 3 : 9.096331131529992 Change is -0.000067074098653 + Root 4 : 10.571667296620410 Change is -0.000138713494037 + Root 5 : 10.977129299601160 Change is -0.000103237930001 + Root 6 : 12.535698831884940 Change is -0.000321473500051 + Root 7 : 13.831878154582300 Change is -0.000590468985837 + Root 8 : 14.413633192616880 Change is -0.000076201706662 + Root 9 : 14.413633192617960 Change is -0.000076201706632 + Root 10 : 15.567661805004750 Change is -0.000474930431988 + Iteration 3 Dimension 23 NMult 20 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -33779,21 +33162,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.229536732050428 - Root 9 not converged, maximum delta is 0.229536732046876 + Root 8 not converged, maximum delta is 0.010244201818873 + Root 9 not converged, maximum delta is 0.010244201818873 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.633846387045215 Change is -0.000000000000226 - Root 2 : 2.138443011314953 Change is 0.000000000000000 - Root 3 : 9.034633564654447 Change is -0.000000008696606 - Root 4 : 10.430717958048610 Change is 0.000000000000015 - Root 5 : 10.913053459741190 Change is -0.000000022360189 - Root 6 : 11.857856222803080 Change is 0.000000000000062 - Root 7 : 13.794391882337910 Change is -0.000000121680550 - Root 8 : 14.376280546117640 Change is -0.000000062430165 - Root 9 : 14.376280546119150 Change is -0.000000062428802 - Root 10 : 15.541531379851070 Change is -0.000000508698447 - Iteration 4 Dimension 50 NMult 48 NNew 2 + Root 1 : -3.331159078025125 Change is -0.000000000000079 + Root 2 : 6.593925956073802 Change is -0.000000403728338 + Root 3 : 9.096331077939434 Change is -0.000000053590558 + Root 4 : 10.571667296620360 Change is -0.000000000000048 + Root 5 : 10.977129290557020 Change is -0.000000009044142 + Root 6 : 12.535687207576210 Change is -0.000011624308737 + Root 7 : 13.831870346417440 Change is -0.000007808164868 + Root 8 : 14.413633192616850 Change is -0.000000000000036 + Root 9 : 14.413633192617920 Change is -0.000000000000048 + Root 10 : 15.567661414076510 Change is -0.000000390928231 + Iteration 4 Dimension 25 NMult 23 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -33803,55 +33186,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.342792461751160 - Root 9 not converged, maximum delta is 0.342792461751006 + Root 8 not converged, maximum delta is 0.004755456080357 + Root 9 not converged, maximum delta is 0.004755456080346 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.633846387044938 Change is 0.000000000000277 - Root 2 : 2.138443011314991 Change is 0.000000000000039 - Root 3 : 9.034633564654403 Change is -0.000000000000045 - Root 4 : 10.430717958048640 Change is 0.000000000000032 - Root 5 : 10.913053459740950 Change is -0.000000000000242 - Root 6 : 11.857856222803020 Change is -0.000000000000062 - Root 7 : 13.794391882337940 Change is 0.000000000000030 - Root 8 : 14.376280545228720 Change is -0.000000000888923 - Root 9 : 14.376280545231730 Change is -0.000000000887418 - Root 10 : 15.541531379850180 Change is -0.000000000000894 + Root 1 : -3.331159078025077 Change is 0.000000000000048 + Root 2 : 6.593925956073783 Change is -0.000000000000018 + Root 3 : 9.096331077939421 Change is -0.000000000000012 + Root 4 : 10.571667296620370 Change is 0.000000000000012 + Root 5 : 10.977129290556970 Change is -0.000000000000048 + Root 6 : 12.535687207576250 Change is 0.000000000000042 + Root 7 : 13.831870346417500 Change is 0.000000000000060 + Root 8 : 14.413633114578130 Change is -0.000000078038710 + Root 9 : 14.413633114579240 Change is -0.000000078038680 + Root 10 : 15.567661414076540 Change is 0.000000000000024 + Convergence on energies, max DE= 7.80D-08. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.711 Y2= 0.711 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.053 Y2= 1.053 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.024 Y2= 0.024 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9925 3.9700 0.2080 + 2 0.0000 0.0000 4.6559 21.6779 3.5020 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5922 0.3507 0.1019 + 6 0.0000 0.0000 0.9154 0.8380 0.2574 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -33859,11 +33243,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1398 0.0196 0.1659 + 2 0.0000 0.0000 -0.0891 0.0079 0.0219 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1939 0.0376 0.0575 + 6 0.0000 0.0000 0.1988 0.0395 0.0572 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -33883,15 +33267,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.9513 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.6063 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7302 -0.7302 0.2708 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3194 0.0000 0.0000 0.0000 + 5 -0.6925 -0.6925 0.2607 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3526 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2271 0.2271 4.1839 0.0000 0.0000 0.0000 + 10 0.2201 0.2201 4.0578 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -33921,11 +33305,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2786 0.2786 0.1857 + 2 0.0000 0.0000 -0.4149 0.4149 0.2766 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1148 0.1148 0.0766 + 6 0.0000 0.0000 0.1820 -0.1820 -0.1213 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -33934,76 +33318,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.6338 eV -758.85 nm f=-0.0000 =2.000 - 1A -> 2A -0.92286 - 1B -> 2B 0.92286 - 1A <- 2A 0.59538 - 1B <- 2B -0.59538 + Excited State 1: 3.000-?Sym -3.3312 eV -372.20 nm f=-0.0000 =2.000 + 1A -> 2A -0.70290 + 1B -> 2B 0.70290 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.939769282980 + Total Energy, E(CIS) = -1.00214437936 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.1384 eV 579.79 nm f=0.2080 =0.000 - 1A -> 2A 1.01225 - 1B -> 2B 1.01225 - 1A <- 2A -0.72423 - 1B <- 2B -0.72423 + Excited State 2: 1.000-?Sym 6.5939 eV 188.03 nm f=3.5020 =0.000 + 1A -> 2A 0.66698 + 1A -> 4A -0.22819 + 1B -> 2B 0.66698 + 1B -> 4B -0.22819 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.0346 eV 137.23 nm f=0.0000 =2.000 - 1A -> 3A -0.70604 - 1B -> 3B 0.70604 + Excited State 3: 3.000-?Sym 9.0963 eV 136.30 nm f=0.0000 =2.000 + 1A -> 3A -0.70521 + 1B -> 3B 0.70521 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4307 eV 118.86 nm f=0.0000 =2.000 - 1A -> 4A 0.70400 - 1B -> 4B -0.70400 + Excited State 4: 3.000-?Sym 10.5717 eV 117.28 nm f=0.0000 =2.000 + 1A -> 4A 0.70187 + 1B -> 4B -0.70187 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.9131 eV 113.61 nm f=0.0000 =0.000 - 1A -> 3A 0.70744 - 1B -> 3B 0.70744 + Excited State 5: 1.000-?Sym 10.9771 eV 112.95 nm f=0.0000 =0.000 + 1A -> 3A 0.70650 + 1B -> 3B 0.70650 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8579 eV 104.56 nm f=0.1019 =0.000 - 1A -> 2A 0.10410 - 1A -> 4A 0.70779 - 1B -> 2B 0.10410 - 1B -> 4B 0.70779 - 1A <- 2A -0.10717 - 1B <- 2B -0.10717 + Excited State 6: 1.000-?Sym 12.5357 eV 98.90 nm f=0.2574 =0.000 + 1A -> 2A 0.22391 + 1A -> 4A 0.66820 + 1B -> 2B 0.22391 + 1B -> 4B 0.66820 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.7944 eV 89.88 nm f=0.0000 =2.000 - 1A -> 5A 0.70638 - 1B -> 5B -0.70638 + Excited State 7: 3.000-?Sym 13.8319 eV 89.64 nm f=0.0000 =2.000 + 1A -> 5A 0.70600 + 1B -> 5B -0.70600 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3763 eV 86.24 nm f=0.0000 =2.000 - 1A -> 6A 0.35481 - 1A -> 7A 0.61165 - 1B -> 6B -0.19045 - 1B -> 7B -0.68098 + Excited State 8: 3.000-?Sym 14.4136 eV 86.02 nm f=0.0000 =2.000 + 1A -> 6A 0.57029 + 1A -> 7A -0.41742 + 1B -> 6B -0.65660 + 1B -> 7B 0.26143 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3763 eV 86.24 nm f=0.0000 =2.000 - 1A -> 6A -0.61165 - 1A -> 7A 0.35481 - 1B -> 6B 0.68098 - 1B -> 7B -0.19045 + Excited State 9: 3.000-?Sym 14.4136 eV 86.02 nm f=0.0000 =2.000 + 1A -> 6A 0.41742 + 1A -> 7A 0.57029 + 1B -> 6B -0.26143 + 1B -> 7B -0.65660 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.5415 eV 79.78 nm f=0.0000 =0.000 - 1A -> 5A 0.70687 - 1B -> 5B 0.70687 + Excited State 10: 1.000-?Sym 15.5677 eV 79.64 nm f=0.0000 =0.000 + 1A -> 5A 0.70657 + 1B -> 5B 0.70657 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 3.9 + Leave Link 914 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 63 6.897500 - Leave Link 108 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -34026,7 +33406,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296 - Leave Link 202 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -34040,7 +33420,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -34051,14 +33431,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -34075,7 +33455,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.936225538976890 - Leave Link 401 at Mon Jan 11 09:46:18 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:05:54 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -34175,7 +33555,7 @@ KE= 7.742571217750D-01 PE=-2.062773125851D+00 EE= 2.650946767396D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:20 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:05:56 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -34193,10 +33573,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.84774673D-01 - Leave Link 801 at Mon Jan 11 09:46:20 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:05:56 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -34208,129 +33588,106 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Excitation Energies [eV] at current iteration: - Root 1 : -1.588208994467982 - Root 2 : 2.074430103486788 - Root 3 : 9.007544783558851 - Root 4 : 10.421534835374240 - Root 5 : 10.875661442028720 - Root 6 : 11.857223928954020 - Root 7 : 13.863254441916040 - Root 8 : 14.378316386417250 - Root 9 : 14.378316386420060 - Root 10 : 15.609287847571230 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 not converged, maximum delta is 0.001034531397428 - Root 8 not converged, maximum delta is 0.145045579926813 - Root 9 not converged, maximum delta is 0.145045579926301 - Root 10 not converged, maximum delta is 0.001085641528265 - Excitation Energies [eV] at current iteration: - Root 1 : -1.588186218802674 Change is 0.000022775665308 - Root 2 : 2.074387978634300 Change is -0.000042124852488 - Root 3 : 9.007461423488310 Change is -0.000083360070540 - Root 4 : 10.421396096024960 Change is -0.000138739349281 - Root 5 : 10.875604178966920 Change is -0.000057263061796 - Root 6 : 11.857102203288370 Change is -0.000121725665657 - Root 7 : 13.863002449528370 Change is -0.000251992387666 - Root 8 : 14.378284708851600 Change is -0.000031677565649 - Root 9 : 14.378284708854720 Change is -0.000031677565335 - Root 10 : 15.609001908925940 Change is -0.000285938645292 - Iteration 3 Dimension 48 NMult 40 NNew 8 - CISAX will form 8 AO SS matrices at one time. - NMat= 8 NSing= 8 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.516716143196255 - Root 9 not converged, maximum delta is 0.516716143192595 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.588186218802467 Change is 0.000000000000207 - Root 2 : 2.074387978634181 Change is -0.000000000000119 - Root 3 : 9.007461416744363 Change is -0.000000006743948 - Root 4 : 10.421396096024970 Change is 0.000000000000009 - Root 5 : 10.875604156554570 Change is -0.000000022412348 - Root 6 : 11.857102203288410 Change is 0.000000000000042 - Root 7 : 13.863002347910520 Change is -0.000000101617848 - Root 8 : 14.378284664012210 Change is -0.000000044839396 - Root 9 : 14.378284664013620 Change is -0.000000044841106 - Root 10 : 15.609001424796680 Change is -0.000000484129262 - Iteration 4 Dimension 50 NMult 48 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.227956739779342 New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.227956739779773 + Excitation Energies [eV] at current iteration: + Root 1 : -3.365171637386633 + Root 2 : 6.598803801605846 + Root 3 : 9.068713928353031 + Root 4 : 10.564439503919530 + Root 5 : 10.939714768977770 + Root 6 : 12.545777456974680 + Root 7 : 13.901109464067770 + Root 8 : 14.415706422396320 + Root 9 : 14.415706422402580 + Root 10 : 15.635085060612500 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.002173840528344 + Root 7 not converged, maximum delta is 0.002269514160963 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.002331048303307 + Excitation Energies [eV] at current iteration: + Root 1 : -3.365208199735483 Change is -0.000036562348850 + Root 2 : 6.598661329567156 Change is -0.000142472038690 + Root 3 : 9.068648335894581 Change is -0.000065592458449 + Root 4 : 10.564323506809020 Change is -0.000115997110514 + Root 5 : 10.939616264352090 Change is -0.000098504625686 + Root 6 : 12.545514941417280 Change is -0.000262515557411 + Root 7 : 13.900596277263300 Change is -0.000513186804463 + Root 8 : 14.415632319266920 Change is -0.000074103129400 + Root 9 : 14.415632319273150 Change is -0.000074103129430 + Root 10 : 15.634681437342040 Change is -0.000403623270463 + Iteration 3 Dimension 23 NMult 20 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 has converged. + Root 8 not converged, maximum delta is 0.003300551490922 + Root 9 not converged, maximum delta is 0.003300551490922 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.588186218803269 Change is -0.000000000000802 - Root 2 : 2.074387978634221 Change is 0.000000000000040 - Root 3 : 9.007461416744144 Change is -0.000000000000219 - Root 4 : 10.421396096024880 Change is -0.000000000000088 - Root 5 : 10.875604156553590 Change is -0.000000000000982 - Root 6 : 11.857102203288230 Change is -0.000000000000181 - Root 7 : 13.863002347910380 Change is -0.000000000000139 - Root 8 : 14.378284663382400 Change is -0.000000000631213 - Root 9 : 14.378284663388680 Change is -0.000000000623525 - Root 10 : 15.609001424796260 Change is -0.000000000000411 - Convergence achieved on expansion vectors. + Root 1 : -3.365208199735501 Change is -0.000000000000018 + Root 2 : 6.598660810387817 Change is -0.000000519179338 + Root 3 : 9.068648273835420 Change is -0.000000062059162 + Root 4 : 10.564323506809000 Change is -0.000000000000018 + Root 5 : 10.939616256484500 Change is -0.000000007867593 + Root 6 : 12.545506009169450 Change is -0.000008932247827 + Root 7 : 13.900590525436330 Change is -0.000005751826975 + Root 8 : 14.415632319266930 Change is 0.000000000000006 + Root 9 : 14.415632319273170 Change is 0.000000000000018 + Root 10 : 15.634681070964450 Change is -0.000000366377593 + Convergence on energies, max DE= 8.93D-06. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.751 Y2= 0.751 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.103 Y2= 1.103 X2-Y2-1= 8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.11D-15 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9849 3.9399 0.2002 + 2 0.0000 0.0000 4.7114 22.1970 3.5885 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5895 0.3475 0.1009 + 6 0.0000 0.0000 0.9491 0.9007 0.2769 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -34338,11 +33695,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1343 0.0180 0.1577 + 2 0.0000 0.0000 -0.0847 0.0072 0.0197 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1919 0.0368 0.0563 + 6 0.0000 0.0000 0.1984 0.0393 0.0569 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -34362,15 +33719,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.9262 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5845 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7300 -0.7300 0.2566 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3233 0.0000 0.0000 0.0000 + 5 -0.6921 -0.6921 0.2474 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3682 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2197 0.2197 4.2535 0.0000 0.0000 0.0000 + 10 0.2130 0.2130 4.1268 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -34400,11 +33757,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2665 0.2665 0.1777 + 2 0.0000 0.0000 -0.3992 0.3992 0.2662 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1131 0.1131 0.0754 + 6 0.0000 0.0000 0.1883 -0.1883 -0.1255 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -34413,78 +33770,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.5882 eV -780.67 nm f=-0.0000 =2.000 - 1A -> 2A -0.93363 - 1B -> 2B 0.93363 - 1A <- 2A 0.61185 - 1B <- 2B -0.61185 + Excited State 1: 3.000-?Sym -3.3652 eV -368.43 nm f=-0.0000 =2.000 + 1A -> 2A -0.70292 + 1B -> 2B 0.70292 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.936806042335 + Total Energy, E(CIS) = -1.00211040135 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.0744 eV 597.69 nm f=0.2002 =0.000 - 1A -> 2A 1.02454 - 1B -> 2B 1.02454 - 1A <- 2A -0.74131 - 1B <- 2B -0.74131 + Excited State 2: 1.000-?Sym 6.5987 eV 187.89 nm f=3.5885 =0.000 + 1A -> 2A 0.66623 + 1A -> 4A -0.23018 + 1B -> 2B 0.66623 + 1B -> 4B -0.23018 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 9.0075 eV 137.65 nm f=0.0000 =2.000 - 1A -> 3A -0.70616 - 1B -> 3B 0.70616 + Excited State 3: 3.000-?Sym 9.0686 eV 136.72 nm f=0.0000 =2.000 + 1A -> 3A -0.70533 + 1B -> 3B 0.70533 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4214 eV 118.97 nm f=0.0000 =2.000 - 1A -> 2A -0.10016 - 1A -> 4A 0.70411 - 1B -> 2B 0.10016 - 1B -> 4B -0.70411 + Excited State 4: 3.000-?Sym 10.5643 eV 117.36 nm f=0.0000 =2.000 + 1A -> 4A 0.70191 + 1B -> 4B -0.70191 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.8756 eV 114.00 nm f=0.0000 =0.000 - 1A -> 3A 0.70749 - 1B -> 3B 0.70749 + Excited State 5: 1.000-?Sym 10.9396 eV 113.34 nm f=0.0000 =0.000 + 1A -> 3A 0.70654 + 1B -> 3B 0.70654 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8571 eV 104.57 nm f=0.1009 =0.000 - 1A -> 2A 0.10480 - 1A -> 4A 0.70780 - 1B -> 2B 0.10480 - 1B -> 4B 0.70780 - 1A <- 2A -0.10790 - 1B <- 2B -0.10790 + Excited State 6: 1.000-?Sym 12.5455 eV 98.83 nm f=0.2769 =0.000 + 1A -> 2A 0.22569 + 1A -> 4A 0.66745 + 1B -> 2B 0.22569 + 1B -> 4B 0.66745 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.8630 eV 89.44 nm f=0.0000 =2.000 - 1A -> 5A 0.70649 - 1B -> 5B -0.70649 + Excited State 7: 3.000-?Sym 13.9006 eV 89.19 nm f=0.0000 =2.000 + 1A -> 5A 0.70611 + 1B -> 5B -0.70611 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3783 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A 0.54533 - 1A -> 7A -0.45013 - 1B -> 6B -0.54533 - 1B -> 7B 0.45012 + Excited State 8: 3.000-?Sym 14.4156 eV 86.01 nm f=0.0000 =2.000 + 1A -> 6A 0.51924 + 1A -> 7A 0.47944 + 1B -> 6B -0.51924 + 1B -> 7B -0.47944 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3783 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A 0.45013 - 1A -> 7A 0.54533 - 1B -> 6B -0.45012 - 1B -> 7B -0.54533 + Excited State 9: 3.000-?Sym 14.4156 eV 86.01 nm f=0.0000 =2.000 + 1A -> 6A -0.47944 + 1A -> 7A 0.51924 + 1B -> 6B 0.47944 + 1B -> 7B -0.51924 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.6090 eV 79.43 nm f=0.0000 =0.000 - 1A -> 5A 0.70691 - 1B -> 5B 0.70691 + Excited State 10: 1.000-?Sym 15.6347 eV 79.30 nm f=0.0000 =0.000 + 1A -> 5A 0.70662 + 1B -> 5B 0.70662 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:25 2021, MaxMem= 33554432 cpu: 3.8 + Leave Link 914 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 64 6.991987 - Leave Link 108 at Mon Jan 11 09:46:25 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -34507,7 +33858,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 73.2585976 73.2585976 - Leave Link 202 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -34521,7 +33872,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -34532,14 +33883,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:26 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -34556,7 +33907,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.935610280538435 - Leave Link 401 at Mon Jan 11 09:46:27 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:06:00 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -34667,7 +34018,7 @@ KE= 7.760260281532D-01 PE=-2.059800495465D+00 EE= 2.635398003943D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:28 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:06:01 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -34685,10 +34036,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.83052831D-01 - Leave Link 801 at Mon Jan 11 09:46:28 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:01 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -34700,49 +34051,49 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 New state 9 was old state 8 Excitation Energies [eV] at current iteration: - Root 1 : -1.543488939581615 - Root 2 : 2.012108748447818 - Root 3 : 8.983546344963603 - Root 4 : 10.413108570272640 - Root 5 : 10.841362773536800 - Root 6 : 11.857988274779680 - Root 7 : 13.925040132248060 - Root 8 : 14.379203729702190 - Root 9 : 14.379203729703020 - Root 10 : 15.669749949027190 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.397702769684070 + Root 2 : 6.603844633469273 + Root 3 : 9.044198794128702 + Root 4 : 10.558073749382010 + Root 5 : 10.905322905554790 + Root 6 : 12.557580658476950 + Root 7 : 13.962963928366440 + Root 8 : 14.416542121237220 + Root 9 : 14.416542121239270 + Root 10 : 15.695091002929870 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.159457497197185 - Root 9 not converged, maximum delta is 0.159457497197039 - Root 10 not converged, maximum delta is 0.001000462342300 + Root 6 not converged, maximum delta is 0.001636932596950 + Root 7 not converged, maximum delta is 0.001937461700199 + Root 8 not converged, maximum delta is 0.005382595914776 + Root 9 not converged, maximum delta is 0.005382595914763 + Root 10 not converged, maximum delta is 0.001973567743690 Excitation Energies [eV] at current iteration: - Root 1 : -1.543488667265256 Change is 0.000000272316359 - Root 2 : 2.012066677054016 Change is -0.000042071393802 - Root 3 : 8.983464545711813 Change is -0.000081799251788 - Root 4 : 10.412989187716410 Change is -0.000119382556229 - Root 5 : 10.841309196455860 Change is -0.000053577080941 - Root 6 : 11.857883637111990 Change is -0.000104637667697 - Root 7 : 13.924830058870310 Change is -0.000210073377756 - Root 8 : 14.379110565526360 Change is -0.000093164175832 - Root 9 : 14.379110565527000 Change is -0.000093164176022 - Root 10 : 15.669499845779350 Change is -0.000250103247840 - Iteration 3 Dimension 46 NMult 40 NNew 6 - CISAX will form 6 AO SS matrices at one time. - NMat= 6 NSing= 6 JSym2X= 0. + Root 1 : -3.397745298790096 Change is -0.000042529106026 + Root 2 : 6.603698099464656 Change is -0.000146534004618 + Root 3 : 9.044147796754341 Change is -0.000050997374361 + Root 4 : 10.557981482448420 Change is -0.000092266933594 + Root 5 : 10.905228092977260 Change is -0.000094812577526 + Root 6 : 12.557368602692820 Change is -0.000212055784127 + Root 7 : 13.962523971757190 Change is -0.000439956609254 + Root 8 : 14.416456837519950 Change is -0.000085283717273 + Root 9 : 14.416456837521950 Change is -0.000085283717327 + Root 10 : 15.694754975097520 Change is -0.000336027832345 + Iteration 3 Dimension 25 NMult 20 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -34750,21 +34101,21 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.140570208567070 - Root 9 not converged, maximum delta is 0.140570208566800 + Root 8 not converged, maximum delta is 0.011860548358360 + Root 9 not converged, maximum delta is 0.011860548358368 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.543488667264883 Change is 0.000000000000373 - Root 2 : 2.012066677053893 Change is -0.000000000000123 - Root 3 : 8.983464545711813 Change is 0.000000000000000 - Root 4 : 10.412989187716410 Change is 0.000000000000000 - Root 5 : 10.841309173857490 Change is -0.000000022598375 - Root 6 : 11.857883637111940 Change is -0.000000000000048 - Root 7 : 13.924830058870340 Change is 0.000000000000036 - Root 8 : 14.379110473031700 Change is -0.000000092494656 - Root 9 : 14.379110473032130 Change is -0.000000092494867 - Root 10 : 15.669499386878660 Change is -0.000000458900698 - Iteration 4 Dimension 48 NMult 46 NNew 2 + Root 1 : -3.397745298790090 Change is 0.000000000000006 + Root 2 : 6.603697451093262 Change is -0.000000648371393 + Root 3 : 9.044147683151845 Change is -0.000000113602498 + Root 4 : 10.557981482448420 Change is 0.000000000000006 + Root 5 : 10.905228085709100 Change is -0.000000007268158 + Root 6 : 12.557362536196430 Change is -0.000006066496390 + Root 7 : 13.962519910059820 Change is -0.000004061697373 + Root 8 : 14.416456761091370 Change is -0.000000076428576 + Root 9 : 14.416456761093390 Change is -0.000000076428552 + Root 10 : 15.694754647763810 Change is -0.000000327333707 + Iteration 4 Dimension 27 NMult 25 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -34774,83 +34125,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.049098496912664 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.049098496912518 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.543488667264883 Change is 0.000000000000000 - Root 2 : 2.012066677053852 Change is -0.000000000000041 - Root 3 : 8.983464545711804 Change is -0.000000000000009 - Root 4 : 10.412989187716410 Change is 0.000000000000000 - Root 5 : 10.841309173858260 Change is 0.000000000000773 - Root 6 : 11.857883637111950 Change is 0.000000000000014 - Root 7 : 13.924830058870340 Change is 0.000000000000000 - Root 8 : 14.379110470656460 Change is -0.000000002375670 - Root 9 : 14.379110470656550 Change is -0.000000002375157 - Root 10 : 15.669499386878440 Change is -0.000000000000221 - Iteration 5 Dimension 50 NMult 48 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.180890781439112 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.180890781439297 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.543488667264830 Change is 0.000000000000053 - Root 2 : 2.012066677053893 Change is 0.000000000000041 - Root 3 : 8.983464545711842 Change is 0.000000000000036 - Root 4 : 10.412989187716350 Change is -0.000000000000063 - Root 5 : 10.841309173858220 Change is -0.000000000000038 - Root 6 : 11.857883637111970 Change is 0.000000000000014 - Root 7 : 13.924830058870280 Change is -0.000000000000066 - Root 8 : 14.379110470296040 Change is -0.000000000360510 - Root 9 : 14.379110470296640 Change is -0.000000000359819 - Root 10 : 15.669499386878480 Change is 0.000000000000042 + Root 1 : -3.397745298790099 Change is -0.000000000000009 + Root 2 : 6.603697451093195 Change is -0.000000000000066 + Root 3 : 9.044147683151850 Change is 0.000000000000006 + Root 4 : 10.557981482448400 Change is -0.000000000000024 + Root 5 : 10.905228085709140 Change is 0.000000000000036 + Root 6 : 12.557362536196450 Change is 0.000000000000018 + Root 7 : 13.962519910059790 Change is -0.000000000000030 + Root 8 : 14.416456760941800 Change is -0.000000000149573 + Root 9 : 14.416456760943850 Change is -0.000000000149543 + Root 10 : 15.694754647763770 Change is -0.000000000000042 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.792 Y2= 0.792 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.155 Y2= 1.155 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-3.33D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9770 3.9085 0.1927 + 2 0.0000 0.0000 4.7664 22.7188 3.6756 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5855 0.3428 0.0996 + 6 0.0000 0.0000 0.9845 0.9693 0.2982 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -34858,11 +34181,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1289 0.0166 0.1497 + 2 0.0000 0.0000 -0.0804 0.0065 0.0178 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1893 0.0358 0.0548 + 6 0.0000 0.0000 0.1974 0.0390 0.0563 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -34882,15 +34205,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.9010 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5625 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7301 -0.7301 0.2398 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3235 0.0000 0.0000 0.0000 + 5 -0.6922 -0.6922 0.2318 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3805 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2121 0.2121 4.3225 0.0000 0.0000 0.0000 + 10 0.2056 0.2056 4.1951 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -34920,11 +34243,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2548 0.2548 0.1698 + 2 0.0000 0.0000 -0.3835 0.3835 0.2556 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1108 0.1108 0.0739 + 6 0.0000 0.0000 0.1944 -0.1944 -0.1296 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -34933,78 +34256,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.5435 eV -803.27 nm f=-0.0000 =2.000 - 1A -> 2A -0.94468 - 1B -> 2B 0.94468 - 1A <- 2A 0.62849 - 1B <- 2B -0.62849 + Excited State 1: 3.000-?Sym -3.3977 eV -364.90 nm f=-0.0000 =2.000 + 1A -> 2A -0.70293 + 1B -> 2B 0.70293 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.933935967011 + Total Energy, E(CIS) = -1.00207864733 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 2.0121 eV 616.20 nm f=0.1927 =0.000 - 1A -> 2A 1.03713 - 1B -> 2B 1.03713 - 1A <- 2A -0.75861 - 1B <- 2B -0.75861 + Excited State 2: 1.000-?Sym 6.6037 eV 187.75 nm f=3.6756 =0.000 + 1A -> 2A 0.66547 + 1A -> 4A -0.23220 + 1B -> 2B 0.66547 + 1B -> 4B -0.23220 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.9835 eV 138.01 nm f=0.0000 =2.000 - 1A -> 3A -0.70625 - 1B -> 3B 0.70625 + Excited State 3: 3.000-?Sym 9.0441 eV 137.09 nm f=0.0000 =2.000 + 1A -> 3A -0.70542 + 1B -> 3B 0.70542 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4130 eV 119.07 nm f=0.0000 =2.000 - 1A -> 2A -0.10036 - 1A -> 4A 0.70421 - 1B -> 2B 0.10036 - 1B -> 4B -0.70421 + Excited State 4: 3.000-?Sym 10.5580 eV 117.43 nm f=0.0000 =2.000 + 1A -> 4A 0.70194 + 1B -> 4B -0.70194 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.8413 eV 114.36 nm f=0.0000 =0.000 - 1A -> 3A 0.70753 - 1B -> 3B 0.70753 + Excited State 5: 1.000-?Sym 10.9052 eV 113.69 nm f=0.0000 =0.000 + 1A -> 3A 0.70658 + 1B -> 3B 0.70658 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8579 eV 104.56 nm f=0.0996 =0.000 - 1A -> 2A 0.10556 - 1A -> 4A 0.70781 - 1B -> 2B 0.10556 - 1B -> 4B 0.70781 - 1A <- 2A -0.10866 - 1B <- 2B -0.10866 + Excited State 6: 1.000-?Sym 12.5574 eV 98.73 nm f=0.2982 =0.000 + 1A -> 2A 0.22752 + 1A -> 4A 0.66669 + 1B -> 2B 0.22752 + 1B -> 4B 0.66669 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.9248 eV 89.04 nm f=0.0000 =2.000 - 1A -> 5A 0.70658 - 1B -> 5B -0.70658 + Excited State 7: 3.000-?Sym 13.9625 eV 88.80 nm f=0.0000 =2.000 + 1A -> 5A 0.70620 + 1B -> 5B -0.70620 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3791 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A 0.56200 - 1A -> 7A -0.42913 - 1B -> 6B -0.46069 - 1B -> 7B 0.53644 + Excited State 8: 3.000-?Sym 14.4165 eV 86.00 nm f=0.0000 =2.000 + 1A -> 6A 0.37032 + 1A -> 7A 0.60194 + 1B -> 6B -0.48720 + 1B -> 7B -0.51196 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3791 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A 0.42913 - 1A -> 7A 0.56200 - 1B -> 6B -0.53644 - 1B -> 7B -0.46069 + Excited State 9: 3.000-?Sym 14.4165 eV 86.00 nm f=0.0000 =2.000 + 1A -> 6A 0.60194 + 1A -> 7A -0.37032 + 1B -> 6B -0.51196 + 1B -> 7B 0.48720 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.6695 eV 79.12 nm f=0.0000 =0.000 - 1A -> 5A 0.70695 - 1B -> 5B 0.70695 + Excited State 10: 1.000-?Sym 15.6948 eV 79.00 nm f=0.0000 =0.000 + 1A -> 5A 0.70666 + 1B -> 5B 0.70666 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 4.0 + Leave Link 914 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 65 7.086473 - Leave Link 108 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -35027,7 +34344,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 71.3180587 71.3180587 - Leave Link 202 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -35041,7 +34358,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -35052,14 +34369,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:33 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -35076,7 +34393,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.935033998650008 - Leave Link 401 at Mon Jan 11 09:46:34 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:06:05 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -35163,7 +34480,7 @@ KE= 7.777499267655D-01 PE=-2.056941878131D+00 EE= 2.620367487637D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:35 2021, MaxMem= 33554432 cpu: 0.7 + Leave Link 502 at Wed Jan 20 17:06:06 2021, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -35181,10 +34498,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.81399480D-01 - Leave Link 801 at Mon Jan 11 09:46:35 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:06 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -35196,23 +34513,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.499752986285205 - Root 2 : 1.951471453694485 - Root 3 : 8.962585743218645 - Root 4 : 10.405389098990800 - Root 5 : 10.810178382246780 - Root 6 : 11.860048415661490 - Root 7 : 13.980186764479970 - Root 8 : 14.378950891866430 - Root 9 : 14.378950891868260 - Root 10 : 15.723321630527450 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.428799484433302 + Root 2 : 6.609138019590168 + Root 3 : 9.022751596183198 + Root 4 : 10.552517188235770 + Root 5 : 10.874020399144250 + Root 6 : 12.571227742900280 + Root 7 : 14.018171356135440 + Root 8 : 14.416332203122280 + Root 9 : 14.416332203123020 + Root 10 : 15.748235916448910 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 not converged, maximum delta is 0.001108067927515 + Root 7 not converged, maximum delta is 0.001623777648042 + Root 8 not converged, maximum delta is 0.007855642061744 + Root 9 not converged, maximum delta is 0.007855642061746 + Root 10 not converged, maximum delta is 0.001624943170005 + Excitation Energies [eV] at current iteration: + Root 1 : -3.428848144275504 Change is -0.000048659842202 + Root 2 : 6.608987893630071 Change is -0.000150125960097 + Root 3 : 9.022694615679908 Change is -0.000056980503289 + Root 4 : 10.552434401991490 Change is -0.000082786244280 + Root 5 : 10.873928430966610 Change is -0.000091968177637 + Root 6 : 12.571056115446020 Change is -0.000171627454261 + Root 7 : 14.017799937249690 Change is -0.000371418885753 + Root 8 : 14.416243082851260 Change is -0.000089120271023 + Root 9 : 14.416243082852060 Change is -0.000089120270969 + Root 10 : 15.747961601436350 Change is -0.000274315012559 + Iteration 3 Dimension 25 NMult 20 NNew 5 + CISAX will form 5 AO SS matrices at one time. + NMat= 5 NSing= 5 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -35220,23 +34561,23 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.183974280878751 - Root 9 not converged, maximum delta is 0.183974280878690 + Root 8 not converged, maximum delta is 0.024135149578045 + Root 9 not converged, maximum delta is 0.024135149578049 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.499748058251538 Change is 0.000004928033667 - Root 2 : 1.951429493376399 Change is -0.000041960318086 - Root 3 : 8.962504923373865 Change is -0.000080819844779 - Root 4 : 10.405290729923140 Change is -0.000098369067664 - Root 5 : 10.810127682315700 Change is -0.000050699931085 - Root 6 : 11.859959131103410 Change is -0.000089284558083 - Root 7 : 13.980015059843610 Change is -0.000171704636358 - Root 8 : 14.378894822130040 Change is -0.000056069736393 - Root 9 : 14.378894822131180 Change is -0.000056069737084 - Root 10 : 15.723107313240220 Change is -0.000214317287231 - Iteration 3 Dimension 44 NMult 40 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. + Root 1 : -3.428848144275543 Change is -0.000000000000039 + Root 2 : 6.608987122933286 Change is -0.000000770696785 + Root 3 : 9.022694520207338 Change is -0.000000095472570 + Root 4 : 10.552434401991530 Change is 0.000000000000042 + Root 5 : 10.873928424040010 Change is -0.000000006926602 + Root 6 : 12.571052783953530 Change is -0.000003331492491 + Root 7 : 14.017797023512990 Change is -0.000002913736701 + Root 8 : 14.416243020093210 Change is -0.000000062758051 + Root 9 : 14.416243020094040 Change is -0.000000062758014 + Root 10 : 15.747961324311530 Change is -0.000000277124820 + Iteration 4 Dimension 27 NMult 25 NNew 2 + CISAX will form 2 AO SS matrices at one time. + NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -35244,55 +34585,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.276250698499706 - Root 9 not converged, maximum delta is 0.276250698500579 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.499748058251401 Change is 0.000000000000137 - Root 2 : 1.951429493375557 Change is -0.000000000000843 - Root 3 : 8.962504923373830 Change is -0.000000000000036 - Root 4 : 10.405290729923140 Change is 0.000000000000000 - Root 5 : 10.810127682314990 Change is -0.000000000000707 - Root 6 : 11.859959131103440 Change is 0.000000000000027 - Root 7 : 13.980015059843670 Change is 0.000000000000060 - Root 8 : 14.378894779986100 Change is -0.000000042143939 - Root 9 : 14.378894779990280 Change is -0.000000042140894 - Root 10 : 15.723107313240010 Change is -0.000000000000211 + Root 1 : -3.428848144275555 Change is -0.000000000000012 + Root 2 : 6.608987122933298 Change is 0.000000000000012 + Root 3 : 9.022694520207313 Change is -0.000000000000024 + Root 4 : 10.552434401991490 Change is -0.000000000000042 + Root 5 : 10.873928424039920 Change is -0.000000000000085 + Root 6 : 12.571052783953510 Change is -0.000000000000018 + Root 7 : 14.017797023513020 Change is 0.000000000000036 + Root 8 : 14.416243019910570 Change is -0.000000000182642 + Root 9 : 14.416243019911310 Change is -0.000000000182732 + Root 10 : 15.747961324311450 Change is -0.000000000000079 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.835 Y2= 0.835 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.209 Y2= 1.209 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.016 Y2= 0.016 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.025 Y2= 0.025 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9687 3.8759 0.1853 + 2 0.0000 0.0000 4.8211 23.2430 3.7634 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5801 0.3365 0.0978 + 6 0.0000 0.0000 1.0219 1.0443 0.3216 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -35300,11 +34641,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1236 0.0153 0.1420 + 2 0.0000 0.0000 -0.0763 0.0058 0.0160 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1862 0.0347 0.0530 + 6 0.0000 0.0000 0.1960 0.0384 0.0555 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -35324,15 +34665,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8758 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5404 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7306 -0.7306 0.2209 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3197 0.0000 0.0000 0.0000 + 5 -0.6925 -0.6925 0.2140 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3892 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.2044 0.2044 4.3910 0.0000 0.0000 0.0000 + 10 0.1981 0.1981 4.2628 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -35362,11 +34703,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2433 0.2433 0.1622 + 2 0.0000 0.0000 -0.3676 0.3676 0.2451 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1080 0.1080 0.0720 + 6 0.0000 0.0000 0.2003 -0.2003 -0.1336 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -35375,78 +34716,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.4997 eV -826.70 nm f=-0.0000 =2.000 - 1A -> 2A -0.95600 - 1B -> 2B 0.95600 - 1A <- 2A 0.64529 - 1B <- 2B -0.64529 + Excited State 1: 3.000-?Sym -3.4288 eV -361.59 nm f=-0.0000 =2.000 + 1A -> 2A -0.70294 + 1B -> 2B 0.70294 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.931156009718 + Total Energy, E(CIS) = -1.00204913650 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 1.9514 eV 635.35 nm f=0.1853 =0.000 - 1A -> 2A 1.05002 - 1B -> 2B 1.05002 - 1A <- 2A -0.77614 - 1B <- 2B -0.77614 + Excited State 2: 1.000-?Sym 6.6090 eV 187.60 nm f=3.7634 =0.000 + 1A -> 2A 0.66469 + 1A -> 4A -0.23426 + 1B -> 2B 0.66469 + 1B -> 4B -0.23426 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.9625 eV 138.34 nm f=0.0000 =2.000 - 1A -> 3A -0.70632 - 1B -> 3B 0.70632 + Excited State 3: 3.000-?Sym 9.0227 eV 137.41 nm f=0.0000 =2.000 + 1A -> 3A -0.70550 + 1B -> 3B 0.70550 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.4053 eV 119.15 nm f=0.0000 =2.000 - 1A -> 2A -0.10059 - 1A -> 4A 0.70431 - 1B -> 2B 0.10059 - 1B -> 4B -0.70431 + Excited State 4: 3.000-?Sym 10.5524 eV 117.49 nm f=0.0000 =2.000 + 1A -> 4A 0.70197 + 1B -> 4B -0.70197 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.8101 eV 114.69 nm f=0.0000 =0.000 - 1A -> 3A 0.70756 - 1B -> 3B 0.70756 + Excited State 5: 1.000-?Sym 10.8739 eV 114.02 nm f=0.0000 =0.000 + 1A -> 3A 0.70662 + 1B -> 3B 0.70662 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8600 eV 104.54 nm f=0.0978 =0.000 - 1A -> 2A 0.10638 - 1A -> 4A 0.70782 - 1B -> 2B 0.10638 - 1B -> 4B 0.70782 - 1A <- 2A -0.10946 - 1B <- 2B -0.10946 + Excited State 6: 1.000-?Sym 12.5711 eV 98.63 nm f=0.3216 =0.000 + 1A -> 2A 0.22939 + 1A -> 4A 0.66591 + 1B -> 2B 0.22939 + 1B -> 4B 0.66591 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 13.9800 eV 88.69 nm f=0.0000 =2.000 - 1A -> 5A 0.70666 - 1B -> 5B -0.70666 + Excited State 7: 3.000-?Sym 14.0178 eV 88.45 nm f=0.0000 =2.000 + 1A -> 5A 0.70627 + 1B -> 5B -0.70627 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3789 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A 0.49826 - 1A -> 7A 0.50173 - 1B -> 6B -0.50174 - 1B -> 7B -0.49825 + Excited State 8: 3.000-?Sym 14.4162 eV 86.00 nm f=0.0000 =2.000 + 1A -> 6A -0.37896 + 1A -> 7A 0.59654 + 1B -> 6B -0.59653 + 1B -> 7B 0.37897 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3789 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A 0.50173 - 1A -> 7A -0.49826 - 1B -> 6B 0.49825 - 1B -> 7B -0.50174 + Excited State 9: 3.000-?Sym 14.4162 eV 86.00 nm f=0.0000 =2.000 + 1A -> 6A 0.59654 + 1A -> 7A 0.37896 + 1B -> 6B -0.37897 + 1B -> 7B -0.59653 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7231 eV 78.85 nm f=0.0000 =0.000 - 1A -> 5A 0.70698 - 1B -> 5B 0.70698 + Excited State 10: 1.000-?Sym 15.7480 eV 78.73 nm f=0.0000 =0.000 + 1A -> 5A 0.70670 + 1B -> 5B 0.70670 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 3.0 + Leave Link 914 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 66 7.180959 - Leave Link 108 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -35469,7 +34804,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 69.4536150 69.4536150 - Leave Link 202 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -35483,7 +34818,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -35494,14 +34829,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -35518,7 +34853,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.934493694549223 - Leave Link 401 at Mon Jan 11 09:46:39 2021, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Wed Jan 20 17:06:10 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -35630,7 +34965,7 @@ KE= 7.794277245973D-01 PE=-2.054189037044D+00 EE= 2.605831487141D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:41 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:06:11 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -35648,10 +34983,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.79811258D-01 - Leave Link 801 at Mon Jan 11 09:46:41 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:11 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -35663,71 +34998,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Excitation Energies [eV] at current iteration: - Root 1 : -1.456956704421969 - Root 2 : 1.892470653512065 - Root 3 : 8.944520923851853 - Root 4 : 10.398147192169550 - Root 5 : 10.782047246622240 - Root 6 : 11.863118885807030 - Root 7 : 14.028941520780540 - Root 8 : 14.377799452627110 - Root 9 : 14.377799452629480 - Root 10 : 15.770226284798730 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.397748381964348 - Root 9 not converged, maximum delta is 0.397748381967822 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.456955082406504 Change is 0.000001622015465 - Root 2 : 1.892428907632774 Change is -0.000041745879291 - Root 3 : 8.944440846429456 Change is -0.000080077422396 - Root 4 : 10.398064422901970 Change is -0.000082769267580 - Root 5 : 10.781998705313270 Change is -0.000048541308968 - Root 6 : 11.863042768552890 Change is -0.000076117254142 - Root 7 : 14.028804734093770 Change is -0.000136786686771 - Root 8 : 14.377770230533000 Change is -0.000029222094107 - Root 9 : 14.377770230533410 Change is -0.000029222096068 - Root 10 : 15.770045731031970 Change is -0.000180553766760 - Iteration 3 Dimension 44 NMult 40 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.061487595450280 New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.061487595436156 - Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.456955082406814 Change is -0.000000000000310 - Root 2 : 1.892428907632860 Change is 0.000000000000087 - Root 3 : 8.944440846429428 Change is -0.000000000000029 - Root 4 : 10.398064422901940 Change is -0.000000000000032 - Root 5 : 10.781998705313210 Change is -0.000000000000062 - Root 6 : 11.863042768552940 Change is 0.000000000000048 - Root 7 : 14.028804734093750 Change is -0.000000000000024 - Root 8 : 14.377770199251220 Change is -0.000000031282188 - Root 9 : 14.377770199251500 Change is -0.000000031281499 - Root 10 : 15.770045731033970 Change is 0.000000000002000 - Iteration 4 Dimension 46 NMult 44 NNew 2 + Root 1 : -3.458558534278061 + Root 2 : 6.614644543250740 + Root 3 : 9.004214158108502 + Root 4 : 10.547529747361690 + Root 5 : 10.845749916342580 + Root 6 : 12.586466209072900 + Root 7 : 14.066981414247080 + Root 8 : 14.415203319305890 + Root 9 : 14.415203319307980 + Root 10 : 15.794740501762160 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001313004530000 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001327265601325 + Excitation Energies [eV] at current iteration: + Root 1 : -3.458586845420264 Change is -0.000028311142203 + Root 2 : 6.614491514284282 Change is -0.000153028966457 + Root 3 : 9.004149381175287 Change is -0.000064776933214 + Root 4 : 10.547441309165940 Change is -0.000088438195746 + Root 5 : 10.845660116965700 Change is -0.000089799376885 + Root 6 : 12.586323894551810 Change is -0.000142314521090 + Root 7 : 14.066670631615670 Change is -0.000310782631414 + Root 8 : 14.415123289494320 Change is -0.000080029811566 + Root 9 : 14.415123289496430 Change is -0.000080029811548 + Root 10 : 15.794520479544150 Change is -0.000220022218013 + Iteration 3 Dimension 22 NMult 20 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. @@ -35737,57 +35048,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.103859943069674 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.103859943081994 + Root 8 not converged, maximum delta is 0.002545449565868 + Root 9 not converged, maximum delta is 0.002545449565868 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.456955082406589 Change is 0.000000000000226 - Root 2 : 1.892428907632643 Change is -0.000000000000217 - Root 3 : 8.944440846429373 Change is -0.000000000000054 - Root 4 : 10.398064422901960 Change is 0.000000000000023 - Root 5 : 10.781998705313290 Change is 0.000000000000085 - Root 6 : 11.863042768552950 Change is 0.000000000000008 - Root 7 : 14.028804734093740 Change is -0.000000000000006 - Root 8 : 14.377770198041440 Change is -0.000000001210060 - Root 9 : 14.377770198041440 Change is -0.000000001209782 - Root 10 : 15.770045731033980 Change is 0.000000000000012 - Convergence achieved on expansion vectors. + Root 1 : -3.458586845420240 Change is 0.000000000000024 + Root 2 : 6.614491514284282 Change is 0.000000000000000 + Root 3 : 9.004149314826483 Change is -0.000000066348804 + Root 4 : 10.547441309165940 Change is 0.000000000000000 + Root 5 : 10.845660110539830 Change is -0.000000006425865 + Root 6 : 12.586323894551800 Change is -0.000000000000012 + Root 7 : 14.066668540081910 Change is -0.000002091533757 + Root 8 : 14.415123289494340 Change is 0.000000000000012 + Root 9 : 14.415123289496440 Change is 0.000000000000006 + Root 10 : 15.794520257792200 Change is -0.000000221751951 + Convergence on energies, max DE= 2.09D-06. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.879 Y2= 0.879 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.265 Y2= 1.265 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.017 Y2= 0.017 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.026 Y2= 0.026 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9601 3.8422 0.1781 + 2 0.0000 0.0000 4.8758 23.7734 3.8525 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5733 0.3287 0.0955 + 6 0.0000 0.0000 1.0622 1.1282 0.3479 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -35795,11 +35105,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1185 0.0140 0.1345 + 2 0.0000 0.0000 -0.0723 0.0052 0.0143 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1827 0.0334 0.0510 + 6 0.0000 0.0000 0.1939 0.0376 0.0542 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -35819,15 +35129,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8507 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.5191 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7313 -0.7313 0.2000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.3117 0.0000 0.0000 0.0000 + 5 -0.6931 -0.6931 0.1944 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3921 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1966 0.1966 4.4589 0.0000 0.0000 0.0000 + 10 0.1906 0.1906 4.3299 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -35857,11 +35167,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2322 0.2322 0.1548 + 2 0.0000 0.0000 -0.3525 0.3525 0.2350 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1047 0.1047 0.0698 + 6 0.0000 0.0000 0.2059 -0.2059 -0.1373 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -35870,78 +35180,68 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.4570 eV -850.98 nm f=-0.0000 =2.000 - 1A -> 2A -0.96760 - 1B -> 2B 0.96760 - 1A <- 2A 0.66227 - 1B <- 2B -0.66227 + Excited State 1: 3.000-?Sym -3.4586 eV -358.48 nm f=-0.0000 =2.000 + 1A -> 2A -0.70295 + 1B -> 2B 0.70295 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.928463119990 + Total Energy, E(CIS) = -1.00202173697 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 1.8924 eV 655.16 nm f=0.1781 =0.000 - 1A -> 2A 1.06323 - 1B -> 2B 1.06323 - 1A <- 2A -0.79392 - 1B <- 2B -0.79392 + Excited State 2: 1.000-?Sym 6.6145 eV 187.44 nm f=3.8525 =0.000 + 1A -> 2A 0.66393 + 1A -> 4A -0.23635 + 1B -> 2B 0.66393 + 1B -> 4B -0.23635 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.9444 eV 138.62 nm f=0.0000 =2.000 - 1A -> 3A -0.70638 - 1B -> 3B 0.70638 + Excited State 3: 3.000-?Sym 9.0041 eV 137.70 nm f=0.0000 =2.000 + 1A -> 3A -0.70556 + 1B -> 3B 0.70556 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.3981 eV 119.24 nm f=0.0000 =2.000 - 1A -> 2A -0.10086 - 1A -> 4A 0.70441 - 1B -> 2B 0.10086 - 1B -> 4B -0.70441 + Excited State 4: 3.000-?Sym 10.5474 eV 117.55 nm f=0.0000 =2.000 + 1A -> 4A 0.70199 + 1B -> 4B -0.70199 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.7820 eV 114.99 nm f=0.0000 =0.000 - 1A -> 3A 0.70760 - 1B -> 3B 0.70760 + Excited State 5: 1.000-?Sym 10.8457 eV 114.32 nm f=0.0000 =0.000 + 1A -> 3A 0.70665 + 1B -> 3B 0.70665 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8630 eV 104.51 nm f=0.0955 =0.000 - 1A -> 2A 0.10724 - 1A -> 4A 0.70783 - 1B -> 2B 0.10724 - 1B -> 4B 0.70783 - 1A <- 2A -0.11029 - 1B <- 2B -0.11029 + Excited State 6: 1.000-?Sym 12.5863 eV 98.51 nm f=0.3479 =0.000 + 1A -> 2A 0.23137 + 1A -> 4A 0.66514 + 1B -> 2B 0.23137 + 1B -> 4B 0.66514 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.0288 eV 88.38 nm f=0.0000 =2.000 - 1A -> 5A 0.70672 - 1B -> 5B -0.70672 + Excited State 7: 3.000-?Sym 14.0667 eV 88.14 nm f=0.0000 =2.000 + 1A -> 5A 0.70633 + 1B -> 5B -0.70633 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3778 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A -0.65240 - 1A -> 7A -0.27271 - 1B -> 6B 0.65240 - 1B -> 7B 0.27271 + Excited State 8: 3.000-?Sym 14.4151 eV 86.01 nm f=0.0000 =2.000 + 1A -> 7A 0.70321 + 1B -> 7B -0.70321 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3778 eV 86.23 nm f=0.0000 =2.000 - 1A -> 6A -0.27271 - 1A -> 7A 0.65240 - 1B -> 6B 0.27271 - 1B -> 7B -0.65240 + Excited State 9: 3.000-?Sym 14.4151 eV 86.01 nm f=0.0000 =2.000 + 1A -> 6A 0.70321 + 1B -> 6B -0.70321 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.7700 eV 78.62 nm f=0.0000 =0.000 - 1A -> 5A 0.70701 - 1B -> 5B 0.70701 + Excited State 10: 1.000-?Sym 15.7945 eV 78.50 nm f=0.0000 =0.000 + 1A -> 5A 0.70673 + 1B -> 5B 0.70673 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 3.4 + Leave Link 914 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 67 7.275446 - Leave Link 108 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -35964,7 +35264,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392 - Leave Link 202 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -35978,7 +35278,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -35989,14 +35289,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:45 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -36013,7 +35313,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.933987606181922 - Leave Link 401 at Mon Jan 11 09:46:46 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:06:14 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -36100,7 +35400,7 @@ KE= 7.810585826862D-01 PE=-2.051534303398D+00 EE= 2.591767072100D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:47 2021, MaxMem= 33554432 cpu: 0.7 + Leave Link 502 at Wed Jan 20 17:06:15 2021, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -36118,10 +35418,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.78284985D-01 - Leave Link 801 at Mon Jan 11 09:46:47 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:15 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -36133,23 +35433,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.415098289252661 - Root 2 : 1.835061309638648 - Root 3 : 8.929209205404325 - Root 4 : 10.391125468094500 - Root 5 : 10.756894104946620 - Root 6 : 11.866877998679260 - Root 7 : 14.071639058527610 - Root 8 : 14.375898148658110 - Root 9 : 14.375898148659160 - Root 10 : 15.810781486745440 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.486995938194425 + Root 2 : 6.620343377631754 + Root 3 : 8.988444567593083 + Root 4 : 10.542842843993310 + Root 5 : 10.820439500297860 + Root 6 : 12.602998910229240 + Root 7 : 14.109727908740300 + Root 8 : 14.413292704505970 + Root 9 : 14.413292704511730 + Root 10 : 15.834937642928310 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001021446955101 + Root 3 has converged. + Root 4 not converged, maximum delta is 0.001848469717361 + Root 5 has converged. + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001153478481715 + Root 8 not converged, maximum delta is 0.001024890375822 + Root 9 not converged, maximum delta is 0.001024890375894 + Root 10 not converged, maximum delta is 0.001232906979194 + Excitation Energies [eV] at current iteration: + Root 1 : -3.487025171460312 Change is -0.000029233265887 + Root 2 : 6.620179491676784 Change is -0.000163885954969 + Root 3 : 8.988371614023777 Change is -0.000072953569306 + Root 4 : 10.542734817770980 Change is -0.000108026222325 + Root 5 : 10.820351345616610 Change is -0.000088154681253 + Root 6 : 12.602871063639300 Change is -0.000127846589937 + Root 7 : 14.109469093170320 Change is -0.000258815569980 + Root 8 : 14.413223344260790 Change is -0.000069360245179 + Root 9 : 14.413223344266560 Change is -0.000069360245167 + Root 10 : 15.834763614802810 Change is -0.000174028125497 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -36157,23 +35481,23 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.502745187356762 - Root 9 not converged, maximum delta is 0.502745187354467 - Root 10 has converged. + Root 8 not converged, maximum delta is 0.001120657894384 + Root 9 not converged, maximum delta is 0.001120657894433 + No map to state 10 Excitation Energies [eV] at current iteration: - Root 1 : -1.415100464732923 Change is -0.000002175480262 - Root 2 : 1.835019900984471 Change is -0.000041408654177 - Root 3 : 8.929129840540876 Change is -0.000079364863448 - Root 4 : 10.391052898241450 Change is -0.000072569853044 - Root 5 : 10.756847193891580 Change is -0.000046911055040 - Root 6 : 11.866812544331830 Change is -0.000065454347430 - Root 7 : 14.071532150335760 Change is -0.000106908191845 - Root 8 : 14.375863022259420 Change is -0.000035126398684 - Root 9 : 14.375863022259580 Change is -0.000035126399582 - Root 10 : 15.810648932599170 Change is -0.000132554146263 - Iteration 3 Dimension 44 NMult 40 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. + Root 1 : -3.487025171660201 Change is -0.000000000199889 + Root 2 : 6.620178279635612 Change is -0.000001212041172 + Root 3 : 8.988371579164635 Change is -0.000000034859141 + Root 4 : 10.542726374749390 Change is -0.000008443021587 + Root 5 : 10.820351340371600 Change is -0.000000005245007 + Root 6 : 12.602870687753760 Change is -0.000000375885542 + Root 7 : 14.109467602124460 Change is -0.000001491045860 + Root 8 : 14.413223306848950 Change is -0.000000037411843 + Root 9 : 14.413223306854710 Change is -0.000000037411849 + Root 10 : 15.513302884671470 + Iteration 4 Dimension 27 NMult 26 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -36181,23 +35505,23 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.435790654586396 - Root 9 not converged, maximum delta is 0.435790654585951 - Root 10 has converged. + Root 8 not converged, maximum delta is 0.001681359722663 + Root 9 not converged, maximum delta is 0.001681359722663 + Root 10 not converged, maximum delta is 0.038697706778483 Excitation Energies [eV] at current iteration: - Root 1 : -1.415100464732865 Change is 0.000000000000058 - Root 2 : 1.835019900985322 Change is 0.000000000000851 - Root 3 : 8.929129840540821 Change is -0.000000000000056 - Root 4 : 10.391052898241390 Change is -0.000000000000063 - Root 5 : 10.756847193891270 Change is -0.000000000000307 - Root 6 : 11.866812544331690 Change is -0.000000000000139 - Root 7 : 14.071532150335800 Change is 0.000000000000036 - Root 8 : 14.375862979728590 Change is -0.000000042530833 - Root 9 : 14.375862979730150 Change is -0.000000042529428 - Root 10 : 15.810648932600380 Change is 0.000000000001205 - Iteration 4 Dimension 46 NMult 44 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -3.487025171802599 Change is -0.000000000142398 + Root 2 : 6.620178279635557 Change is -0.000000000000054 + Root 3 : 8.988371579164610 Change is -0.000000000000024 + Root 4 : 10.542726335409090 Change is -0.000000039340301 + Root 5 : 10.820351340371650 Change is 0.000000000000048 + Root 6 : 12.602870687753770 Change is 0.000000000000012 + Root 7 : 14.109467602124420 Change is -0.000000000000036 + Root 8 : 14.413223306848930 Change is -0.000000000000024 + Root 9 : 14.413223306854720 Change is 0.000000000000012 + Root 10 : 15.321184565432650 Change is -0.192118319238818 + Iteration 5 Dimension 28 NMult 27 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -36205,25 +35529,23 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - New state 8 was old state 9 - Root 8 not converged, maximum delta is 0.391268369952563 - New state 9 was old state 8 - Root 9 not converged, maximum delta is 0.391268369952268 - Root 10 has converged. + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001350969745833 Excitation Energies [eV] at current iteration: - Root 1 : -1.415100464732865 Change is 0.000000000000000 - Root 2 : 1.835019900985143 Change is -0.000000000000179 - Root 3 : 8.929129840540847 Change is 0.000000000000027 - Root 4 : 10.391052898241450 Change is 0.000000000000056 - Root 5 : 10.756847193891290 Change is 0.000000000000017 - Root 6 : 11.866812544331760 Change is 0.000000000000076 - Root 7 : 14.071532150335770 Change is -0.000000000000030 - Root 8 : 14.375862957380040 Change is -0.000000022350115 - Root 9 : 14.375862957380580 Change is -0.000000022348006 - Root 10 : 15.810648932600320 Change is -0.000000000000063 - Iteration 5 Dimension 48 NMult 46 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. + Root 1 : -3.487025171825484 Change is -0.000000000022885 + Root 2 : 6.620178279635564 Change is 0.000000000000006 + Root 3 : 8.988371579164580 Change is -0.000000000000030 + Root 4 : 10.542726332187990 Change is -0.000000003221102 + Root 5 : 10.820351340371590 Change is -0.000000000000054 + Root 6 : 12.602870687753780 Change is 0.000000000000006 + Root 7 : 14.109467602124370 Change is -0.000000000000054 + Root 8 : 14.413223306848890 Change is -0.000000000000036 + Root 9 : 14.413223306854660 Change is -0.000000000000060 + Root 10 : 15.321069270635940 Change is -0.000115294796717 + Iteration 6 Dimension 29 NMult 28 NNew 1 + CISAX will form 1 AO SS matrices at one time. + NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -36231,55 +35553,55 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.025806540363873 - Root 9 not converged, maximum delta is 0.025806540363842 + Root 8 has converged. + Root 9 has converged. Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.415100464733998 Change is -0.000000000001133 - Root 2 : 1.835019900985053 Change is -0.000000000000089 - Root 3 : 8.929129840540821 Change is -0.000000000000027 - Root 4 : 10.391052898241450 Change is 0.000000000000008 - Root 5 : 10.756847193891330 Change is 0.000000000000038 - Root 6 : 11.866812544331680 Change is -0.000000000000083 - Root 7 : 14.071532150335780 Change is 0.000000000000012 - Root 8 : 14.375862957215940 Change is -0.000000000164102 - Root 9 : 14.375862957216390 Change is -0.000000000164189 - Root 10 : 15.810648932600300 Change is -0.000000000000015 + Root 1 : -3.487025171836855 Change is -0.000000000011371 + Root 2 : 6.620178279635648 Change is 0.000000000000085 + Root 3 : 8.988371579164617 Change is 0.000000000000036 + Root 4 : 10.542726330749010 Change is -0.000000001438978 + Root 5 : 10.820351340371620 Change is 0.000000000000024 + Root 6 : 12.602870687753780 Change is 0.000000000000000 + Root 7 : 14.109467602124450 Change is 0.000000000000085 + Root 8 : 14.413223306848960 Change is 0.000000000000066 + Root 9 : 14.413223306854730 Change is 0.000000000000066 + Root 10 : 15.321067493987330 Change is -0.000001776648607 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.925 Y2= 0.925 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.323 Y2= 1.323 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.017 Y2= 0.017 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.026 Y2= 0.026 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9512 3.8073 0.1712 + 2 0.0000 0.0000 4.9293 24.2983 3.9410 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5651 0.3194 0.0929 + 6 0.0000 0.0000 1.1033 1.2172 0.3758 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -36287,11 +35609,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1135 0.0129 0.1273 + 2 0.0000 0.0000 -0.0681 0.0046 0.0127 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1786 0.0319 0.0488 + 6 0.0000 0.0000 0.1917 0.0367 0.0529 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -36311,15 +35633,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8257 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4957 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7322 -0.7322 0.1774 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2993 0.0000 0.0000 0.0000 + 5 -0.6940 -0.6940 0.1731 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3945 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1888 0.1888 4.5262 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -36349,11 +35671,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2214 0.2214 0.1476 + 2 0.0000 0.0000 -0.3359 0.3359 0.2239 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.1009 0.1009 0.0673 + 6 0.0000 0.0000 0.2115 -0.2115 -0.1410 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -36362,78 +35684,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.4151 eV -876.15 nm f=-0.0000 =2.000 - 1A -> 2A -0.97949 - 1B -> 2B 0.97949 - 1A <- 2A 0.67945 - 1B <- 2B -0.67945 + Excited State 1: 3.000-?Sym -3.4870 eV -355.56 nm f=-0.0000 =2.000 + 1A -> 2A -0.70295 + 1B -> 2B 0.70295 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.925854375342 + Total Energy, E(CIS) = -1.00199621060 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 1.8350 eV 675.66 nm f=0.1712 =0.000 - 1A -> 2A 1.07676 - 1B -> 2B 1.07676 - 1A <- 2A -0.81196 - 1B <- 2B -0.81196 + Excited State 2: 1.000-?Sym 6.6202 eV 187.28 nm f=3.9410 =0.000 + 1A -> 2A 0.66312 + 1A -> 4A -0.23850 + 1B -> 2B 0.66312 + 1B -> 4B -0.23850 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.9291 eV 138.85 nm f=0.0000 =2.000 - 1A -> 3A -0.70642 - 1B -> 3B 0.70642 + Excited State 3: 3.000-?Sym 8.9884 eV 137.94 nm f=0.0000 =2.000 + 1A -> 3A -0.70562 + 1B -> 3B 0.70562 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.3911 eV 119.32 nm f=0.0000 =2.000 - 1A -> 2A -0.10116 - 1A -> 4A 0.70450 - 1B -> 2B 0.10116 - 1B -> 4B -0.70450 + Excited State 4: 3.000-?Sym 10.5427 eV 117.60 nm f=0.0000 =2.000 + 1A -> 4A 0.70203 + 1B -> 4B -0.70203 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.7568 eV 115.26 nm f=0.0000 =0.000 - 1A -> 3A 0.70762 - 1B -> 3B 0.70762 + Excited State 5: 1.000-?Sym 10.8204 eV 114.58 nm f=0.0000 =0.000 + 1A -> 3A 0.70668 + 1B -> 3B 0.70668 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8668 eV 104.48 nm f=0.0929 =0.000 - 1A -> 2A 0.10815 - 1A -> 4A 0.70784 - 1B -> 2B 0.10815 - 1B -> 4B 0.70784 - 1A <- 2A -0.11116 - 1B <- 2B -0.11116 + Excited State 6: 1.000-?Sym 12.6029 eV 98.38 nm f=0.3758 =0.000 + 1A -> 2A 0.23335 + 1A -> 4A 0.66431 + 1B -> 2B 0.23335 + 1B -> 4B 0.66431 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.0715 eV 88.11 nm f=0.0000 =2.000 - 1A -> 5A 0.70677 - 1B -> 5B -0.70677 + Excited State 7: 3.000-?Sym 14.1095 eV 87.87 nm f=0.0000 =2.000 + 1A -> 5A 0.70638 + 1B -> 5B -0.70638 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3759 eV 86.24 nm f=0.0000 =2.000 - 1A -> 6A -0.69744 - 1A -> 7A -0.11655 - 1B -> 6B 0.11653 - 1B -> 7B 0.69744 + Excited State 8: 3.000-?Sym 14.4132 eV 86.02 nm f=0.0000 =2.000 + 1A -> 6A 0.50918 + 1A -> 7A 0.49011 + 1B -> 6B -0.49010 + 1B -> 7B -0.50919 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3759 eV 86.24 nm f=0.0000 =2.000 - 1A -> 6A -0.11655 - 1A -> 7A 0.69744 - 1B -> 6B -0.69744 - 1B -> 7B 0.11653 + Excited State 9: 3.000-?Sym 14.4132 eV 86.02 nm f=0.0000 =2.000 + 1A -> 6A 0.49011 + 1A -> 7A -0.50918 + 1B -> 6B 0.50919 + 1B -> 7B -0.49010 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.8106 eV 78.42 nm f=0.0000 =0.000 - 1A -> 5A 0.70703 - 1B -> 5B 0.70703 + Excited State 10: 3.000-?Sym 15.3211 eV 80.92 nm f=0.0000 =2.000 + 1A -> 10A 0.70639 + 1B -> 10B -0.70639 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 3.7 + Leave Link 914 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 2.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 68 7.369932 - Leave Link 108 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -36456,7 +35772,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543 - Leave Link 202 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -36470,7 +35786,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -36481,14 +35797,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:06:19 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -36505,7 +35821,7 @@ NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En=-0.933512999185753 - Leave Link 401 at Mon Jan 11 09:46:52 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:06:19 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -36616,7 +35932,7 @@ KE= 7.826418862369D-01 PE=-2.048970619775D+00 EE= 2.578152951801D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:54 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:06:20 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -36634,10 +35950,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.76817652D-01 - Leave Link 801 at Mon Jan 11 09:46:54 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:20 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -36649,23 +35965,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.374156697950563 - Root 2 : 1.779200555346426 - Root 3 : 8.916509980062555 - Root 4 : 10.384058495808270 - Root 5 : 10.734633891634390 - Root 6 : 11.870980534110070 - Root 7 : 14.108678504382960 - Root 8 : 14.373308732177510 - Root 9 : 14.373308732179200 - Root 10 : 15.845447224213900 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.514193892808246 + Root 2 : 6.626183128235954 + Root 3 : 8.975359450942365 + Root 4 : 10.538074895847250 + Root 5 : 10.798107894718740 + Root 6 : 12.620474765055600 + Root 7 : 14.146810059863150 + Root 8 : 14.410728904998230 + Root 9 : 14.410728905001110 + Root 10 : 15.213394263812460 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 has converged. + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.002553180785867 + Root 6 has converged. + Root 7 not converged, maximum delta is 0.001062631885117 + Root 8 has converged. + Root 9 has converged. + Root 10 not converged, maximum delta is 0.001280112692354 + Excitation Energies [eV] at current iteration: + Root 1 : -3.514223608443401 Change is -0.000029715635154 + Root 2 : 6.626027073838359 Change is -0.000156054397596 + Root 3 : 8.975222392210149 Change is -0.000137058732217 + Root 4 : 10.538027834219160 Change is -0.000047061628093 + Root 5 : 10.797926340264830 Change is -0.000181554453907 + Root 6 : 12.620354732458020 Change is -0.000120032597581 + Root 7 : 14.146594427338370 Change is -0.000215632524776 + Root 8 : 14.410660868310590 Change is -0.000068036687643 + Root 9 : 14.410660868313450 Change is -0.000068036687655 + Root 10 : 15.213140293442910 Change is -0.000253970369546 + Iteration 3 Dimension 23 NMult 20 NNew 3 + CISAX will form 3 AO SS matrices at one time. + NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -36673,103 +36013,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.078639235736769 - Root 9 not converged, maximum delta is 0.078639235736751 + Root 8 not converged, maximum delta is 0.002469132244633 + Root 9 not converged, maximum delta is 0.002469132244633 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.374172390340823 Change is -0.000015692390259 - Root 2 : 1.779159605747975 Change is -0.000040949598451 - Root 3 : 8.916431444567108 Change is -0.000078535495447 - Root 4 : 10.383990362124890 Change is -0.000068133683374 - Root 5 : 10.734588694833760 Change is -0.000045196800633 - Root 6 : 11.870923106838690 Change is -0.000057427271385 - Root 7 : 14.108596205417000 Change is -0.000082298965951 - Root 8 : 14.373291061590130 Change is -0.000017670587383 - Root 9 : 14.373291061591730 Change is -0.000017670587462 - Root 10 : 15.845333285839560 Change is -0.000113938374341 - Iteration 3 Dimension 44 NMult 40 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.020304320598934 - Root 9 not converged, maximum delta is 0.020304320597904 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.374172390340883 Change is -0.000000000000060 - Root 2 : 1.779159605747651 Change is -0.000000000000324 - Root 3 : 8.916431444567081 Change is -0.000000000000027 - Root 4 : 10.383990362124830 Change is -0.000000000000063 - Root 5 : 10.734588694834190 Change is 0.000000000000429 - Root 6 : 11.870923106838690 Change is 0.000000000000000 - Root 7 : 14.108596205416980 Change is -0.000000000000027 - Root 8 : 14.373291001037140 Change is -0.000000060552983 - Root 9 : 14.373291001040980 Change is -0.000000060550754 - Root 10 : 15.845333285838000 Change is -0.000000000001556 - Iteration 4 Dimension 46 NMult 44 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.176101682086544 - Root 9 not converged, maximum delta is 0.176101682085932 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.374172390340674 Change is 0.000000000000209 - Root 2 : 1.779159605747697 Change is 0.000000000000046 - Root 3 : 8.916431444567090 Change is 0.000000000000009 - Root 4 : 10.383990362124790 Change is -0.000000000000039 - Root 5 : 10.734588694834200 Change is 0.000000000000008 - Root 6 : 11.870923106838680 Change is -0.000000000000008 - Root 7 : 14.108596205416980 Change is 0.000000000000000 - Root 8 : 14.373291000638330 Change is -0.000000000398815 - Root 9 : 14.373291000638770 Change is -0.000000000402204 - Root 10 : 15.845333285837980 Change is -0.000000000000021 - Convergence achieved on expansion vectors. + Root 1 : -3.514223608806174 Change is -0.000000000362773 + Root 2 : 6.626027073838310 Change is -0.000000000000048 + Root 3 : 8.975222360285052 Change is -0.000000031925096 + Root 4 : 10.538027768972960 Change is -0.000000065246192 + Root 5 : 10.797920663696370 Change is -0.000005676568459 + Root 6 : 12.620354732458040 Change is 0.000000000000018 + Root 7 : 14.146593547584200 Change is -0.000000879754173 + Root 8 : 14.410660868310590 Change is 0.000000000000006 + Root 9 : 14.410660868313450 Change is -0.000000000000006 + Root 10 : 15.213139922704390 Change is -0.000000370738520 + Convergence on energies, max DE= 5.68D-06. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 1.973 Y2= 0.973 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.383 Y2= 1.383 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.017 Y2= 0.017 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.78D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 1.33D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.027 Y2= 0.027 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9420 3.7713 0.1644 + 2 0.0000 0.0000 4.9832 24.8327 4.0312 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5555 0.3086 0.0898 + 6 0.0000 0.0000 1.1470 1.3156 0.4068 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -36777,11 +36070,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1086 0.0118 0.1204 + 2 0.0000 0.0000 -0.0643 0.0041 0.0113 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1740 0.0303 0.0463 + 6 0.0000 0.0000 0.1888 0.0357 0.0512 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -36801,15 +36094,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.8007 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4742 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7333 -0.7333 0.1534 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2826 0.0000 0.0000 0.0000 + 5 -0.6949 -0.6949 0.1503 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3916 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1809 0.1809 4.5930 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -36839,11 +36132,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2110 0.2110 0.1407 + 2 0.0000 0.0000 -0.3206 0.3206 0.2138 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0967 0.0967 0.0645 + 6 0.0000 0.0000 0.2166 -0.2166 -0.1444 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -36852,78 +36145,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.3742 eV -902.25 nm f=-0.0000 =2.000 - 1A -> 2A -0.99167 - 1B -> 2B 0.99167 - 1A <- 2A 0.69682 - 1B <- 2B -0.69682 + Excited State 1: 3.000-?Sym -3.5142 eV -352.81 nm f=-0.0000 =2.000 + 1A -> 2A -0.70296 + 1B -> 2B 0.70296 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.923326882942 + Total Energy, E(CIS) = -1.00197232154 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 1.7792 eV 696.87 nm f=0.1644 =0.000 - 1A -> 2A 1.09062 - 1B -> 2B 1.09062 - 1A <- 2A -0.83026 - 1B <- 2B -0.83026 + Excited State 2: 1.000-?Sym 6.6260 eV 187.12 nm f=4.0312 =0.000 + 1A -> 2A 0.66233 + 1A -> 4A -0.24068 + 1B -> 2B 0.66233 + 1B -> 4B -0.24068 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.9164 eV 139.05 nm f=0.0000 =2.000 - 1A -> 3A -0.70646 - 1B -> 3B 0.70646 + Excited State 3: 3.000-?Sym 8.9752 eV 138.14 nm f=0.0000 =2.000 + 1A -> 3A -0.70566 + 1B -> 3B 0.70566 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.3840 eV 119.40 nm f=0.0000 =2.000 - 1A -> 2A -0.10149 - 1A -> 4A 0.70459 - 1B -> 2B 0.10149 - 1B -> 4B -0.70459 + Excited State 4: 3.000-?Sym 10.5380 eV 117.65 nm f=0.0000 =2.000 + 1A -> 4A 0.70206 + 1B -> 4B -0.70206 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.7346 eV 115.50 nm f=0.0000 =0.000 - 1A -> 3A 0.70765 - 1B -> 3B 0.70765 + Excited State 5: 1.000-?Sym 10.7979 eV 114.82 nm f=0.0000 =0.000 + 1A -> 3A 0.70670 + 1B -> 3B 0.70670 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8709 eV 104.44 nm f=0.0898 =0.000 - 1A -> 2A 0.10911 - 1A -> 4A 0.70785 - 1B -> 2B 0.10911 - 1B -> 4B 0.70785 - 1A <- 2A -0.11206 - 1B <- 2B -0.11206 + Excited State 6: 1.000-?Sym 12.6204 eV 98.24 nm f=0.4068 =0.000 + 1A -> 2A 0.23542 + 1A -> 4A 0.66348 + 1B -> 2B 0.23542 + 1B -> 4B 0.66348 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.1086 eV 87.88 nm f=0.0000 =2.000 - 1A -> 5A 0.70681 - 1B -> 5B -0.70681 + Excited State 7: 3.000-?Sym 14.1466 eV 87.64 nm f=0.0000 =2.000 + 1A -> 5A 0.70643 + 1B -> 5B -0.70643 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3733 eV 86.26 nm f=0.0000 =2.000 - 1A -> 6A -0.67344 - 1A -> 7A -0.21559 - 1B -> 6B 0.65900 - 1B -> 7B 0.25635 + Excited State 8: 3.000-?Sym 14.4107 eV 86.04 nm f=0.0000 =2.000 + 1A -> 6A 0.41050 + 1A -> 7A 0.57529 + 1B -> 6B -0.37457 + 1B -> 7B -0.59930 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3733 eV 86.26 nm f=0.0000 =2.000 - 1A -> 6A -0.21559 - 1A -> 7A 0.67344 - 1B -> 6B 0.25635 - 1B -> 7B -0.65900 + Excited State 9: 3.000-?Sym 14.4107 eV 86.04 nm f=0.0000 =2.000 + 1A -> 6A 0.57529 + 1A -> 7A -0.41050 + 1B -> 6B -0.59930 + 1B -> 7B 0.37457 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.8453 eV 78.25 nm f=0.0000 =0.000 - 1A -> 5A 0.70705 - 1B -> 5B 0.70705 + Excited State 10: 3.000-?Sym 15.2131 eV 81.50 nm f=0.0000 =2.000 + 1A -> 10A 0.70643 + 1B -> 10B -0.70643 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:46:57 2021, MaxMem= 33554432 cpu: 3.3 + Leave Link 914 at Wed Jan 20 17:06:22 2021, MaxMem= 33554432 cpu: 2.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 69 7.464418 - Leave Link 108 at Mon Jan 11 09:46:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:22 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -36946,7 +36233,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143 - Leave Link 202 at Mon Jan 11 09:46:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -36960,7 +36247,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:46:57 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -36971,14 +36258,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.2 + Leave Link 302 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -36996,7 +36283,7 @@ Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.933067732266136 - Leave Link 401 at Mon Jan 11 09:46:58 2021, MaxMem= 33554432 cpu: 0.3 + Leave Link 401 at Wed Jan 20 17:06:23 2021, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -37095,7 +36382,7 @@ KE= 7.841771736697D-01 PE=-2.046491286476D+00 EE= 2.564967763114D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:46:59 2021, MaxMem= 33554432 cpu: 0.8 + Leave Link 502 at Wed Jan 20 17:06:24 2021, MaxMem= 33554432 cpu: 0.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -37113,10 +36400,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.75406425D-01 - Leave Link 801 at Mon Jan 11 09:46:59 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:24 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -37128,25 +36415,47 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 9 - New state 9 was old state 8 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.334145618840635 - Root 2 : 1.724847183948269 - Root 3 : 8.906286848673959 - Root 4 : 10.376682846925140 - Root 5 : 10.715177773351830 - Root 6 : 11.875073279425030 - Root 7 : 14.140503439004900 - Root 8 : 14.370204049640350 - Root 9 : 14.370204049642700 - Root 10 : 15.874663781271150 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.540184672248843 + Root 2 : 6.632174253477283 + Root 3 : 8.964706483220191 + Root 4 : 10.533110245833570 + Root 5 : 10.778479206457440 + Root 6 : 12.638533237880980 + Root 7 : 14.178672684411700 + Root 8 : 14.407617517579320 + Root 9 : 14.407617517581180 + Root 10 : 15.114276032758720 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. + Root 1 has converged. + Root 2 not converged, maximum delta is 0.001181614084703 + Root 3 has converged. + Root 4 has converged. + Root 5 not converged, maximum delta is 0.002749688361859 + Root 6 not converged, maximum delta is 0.001118937061959 + Root 7 has converged. + Root 8 not converged, maximum delta is 0.007979236738232 + Root 9 not converged, maximum delta is 0.007979236738220 + Root 10 not converged, maximum delta is 0.001199989376347 + Excitation Energies [eV] at current iteration: + Root 1 : -3.540242712639751 Change is -0.000058040390908 + Root 2 : 6.632009859062744 Change is -0.000164394414540 + Root 3 : 8.964566518977001 Change is -0.000139964243189 + Root 4 : 10.533068075611280 Change is -0.000042170222290 + Root 5 : 10.778287982611370 Change is -0.000191223846075 + Root 6 : 12.638406353533990 Change is -0.000126884346987 + Root 7 : 14.178491210824780 Change is -0.000181473586926 + Root 8 : 14.407544531952590 Change is -0.000072985626731 + Root 9 : 14.407544531954460 Change is -0.000072985626713 + Root 10 : 15.114042555821330 Change is -0.000233476937392 + Iteration 3 Dimension 26 NMult 20 NNew 6 + CISAX will form 6 AO SS matrices at one time. + NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. @@ -37154,103 +36463,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.325110647158857 - Root 9 not converged, maximum delta is 0.325110647159253 + Root 8 not converged, maximum delta is 0.001219850710031 + Root 9 not converged, maximum delta is 0.001219850710043 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.334160037326137 Change is -0.000014418485502 - Root 2 : 1.724806801441408 Change is -0.000040382506861 - Root 3 : 8.906209349721317 Change is -0.000077498952643 - Root 4 : 10.376615616394660 Change is -0.000067230530482 - Root 5 : 10.715133895710530 Change is -0.000043877641296 - Root 6 : 11.875021322306310 Change is -0.000051957118719 - Root 7 : 14.140440610609410 Change is -0.000062828395490 - Root 8 : 14.370163274146950 Change is -0.000040775493392 - Root 9 : 14.370163274148110 Change is -0.000040775494586 - Root 10 : 15.874567056838740 Change is -0.000096724432415 - Iteration 3 Dimension 44 NMult 40 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.336608738666397 - Root 9 not converged, maximum delta is 0.336608738666088 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.334160037325644 Change is 0.000000000000493 - Root 2 : 1.724806801441551 Change is 0.000000000000143 - Root 3 : 8.906209349721344 Change is 0.000000000000027 - Root 4 : 10.376615616394640 Change is -0.000000000000024 - Root 5 : 10.715133895710120 Change is -0.000000000000414 - Root 6 : 11.875021322306210 Change is -0.000000000000104 - Root 7 : 14.140440610609430 Change is 0.000000000000021 - Root 8 : 14.370163251607880 Change is -0.000000022539074 - Root 9 : 14.370163251608180 Change is -0.000000022539935 - Root 10 : 15.874567056837250 Change is -0.000000000001489 - Iteration 4 Dimension 46 NMult 44 NNew 2 - CISAX will form 2 AO SS matrices at one time. - NMat= 2 NSing= 2 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.312776781528449 - Root 9 not converged, maximum delta is 0.312776781527757 - Root 10 has converged. - Excitation Energies [eV] at current iteration: - Root 1 : -1.334160037326075 Change is -0.000000000000431 - Root 2 : 1.724806801441313 Change is -0.000000000000238 - Root 3 : 8.906209349721353 Change is 0.000000000000009 - Root 4 : 10.376615616394630 Change is -0.000000000000008 - Root 5 : 10.715133895710060 Change is -0.000000000000062 - Root 6 : 11.875021322306160 Change is -0.000000000000048 - Root 7 : 14.140440610609430 Change is 0.000000000000000 - Root 8 : 14.370163251572030 Change is -0.000000000035851 - Root 9 : 14.370163251574870 Change is -0.000000000033304 - Root 10 : 15.874567056837200 Change is -0.000000000000042 + Root 1 : -3.540242716377275 Change is -0.000000003737523 + Root 2 : 6.632009237000536 Change is -0.000000622062208 + Root 3 : 8.964566518977009 Change is 0.000000000000006 + Root 4 : 10.533067995442820 Change is -0.000000080168468 + Root 5 : 10.778282045569320 Change is -0.000005937042051 + Root 6 : 12.638404419257600 Change is -0.000001934276392 + Root 7 : 14.178491210824690 Change is -0.000000000000085 + Root 8 : 14.407544484573910 Change is -0.000000047378681 + Root 9 : 14.407544484575780 Change is -0.000000047378681 + Root 10 : 15.114042184847900 Change is -0.000000370973426 + Convergence on energies, max DE= 5.94D-06. Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 2.023 Y2= 1.023 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.445 Y2= 1.445 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-15 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.11D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.018 Y2= 0.018 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.027 Y2= 0.027 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 + S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 8.88D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 - S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9325 3.7344 0.1578 + 2 0.0000 0.0000 5.0361 25.3623 4.1209 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5445 0.2965 0.0863 + 6 0.0000 0.0000 1.1939 1.4255 0.4414 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37258,11 +36520,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1039 0.0108 0.1136 + 2 0.0000 0.0000 -0.0604 0.0037 0.0100 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1690 0.0286 0.0436 + 6 0.0000 0.0000 0.1852 0.0343 0.0492 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37282,15 +36544,15 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7759 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4511 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7346 -0.7346 0.1281 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2614 0.0000 0.0000 0.0000 + 5 -0.6961 -0.6961 0.1264 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3821 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 10 0.1731 0.1731 4.6592 0.0000 0.0000 0.0000 + 10 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle @@ -37320,11 +36582,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.2009 0.2009 0.1339 + 2 0.0000 0.0000 -0.3043 0.3043 0.2029 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0920 0.0920 0.0613 + 6 0.0000 0.0000 0.2211 -0.2211 -0.1474 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37333,78 +36595,72 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.3342 eV -929.31 nm f=-0.0000 =2.000 - 1A -> 2A -1.00415 - 1B -> 2B 1.00415 - 1A <- 2A 0.71440 - 1B <- 2B -0.71440 + Excited State 1: 3.000-?Sym -3.5402 eV -350.21 nm f=-0.0000 =2.000 + 1A -> 2A -0.70296 + 1B -> 2B 0.70296 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.920877904272 + Total Energy, E(CIS) = -1.00194995450 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 1.7248 eV 718.83 nm f=0.1578 =0.000 - 1A -> 2A 1.10482 - 1B -> 2B 1.10482 - 1A <- 2A -0.84883 - 1B <- 2B -0.84883 + Excited State 2: 1.000-?Sym 6.6320 eV 186.95 nm f=4.1209 =0.000 + 1A -> 2A 0.66149 + 1A -> 4A -0.24293 + 1B -> 2B 0.66149 + 1B -> 4B -0.24293 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.9062 eV 139.21 nm f=0.0000 =2.000 - 1A -> 3A -0.70648 - 1B -> 3B 0.70648 + Excited State 3: 3.000-?Sym 8.9646 eV 138.30 nm f=0.0000 =2.000 + 1A -> 3A -0.70569 + 1B -> 3B 0.70569 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.3766 eV 119.48 nm f=0.0000 =2.000 - 1A -> 2A -0.10184 - 1A -> 4A 0.70467 - 1B -> 2B 0.10184 - 1B -> 4B -0.70467 + Excited State 4: 3.000-?Sym 10.5331 eV 117.71 nm f=0.0000 =2.000 + 1A -> 4A 0.70208 + 1B -> 4B -0.70208 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.7151 eV 115.71 nm f=0.0000 =0.000 - 1A -> 3A 0.70767 - 1B -> 3B 0.70767 + Excited State 5: 1.000-?Sym 10.7783 eV 115.03 nm f=0.0000 =0.000 + 1A -> 3A 0.70673 + 1B -> 3B 0.70673 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8750 eV 104.41 nm f=0.0863 =0.000 - 1A -> 2A 0.11011 - 1A -> 4A 0.70786 - 1B -> 2B 0.11011 - 1B -> 4B 0.70786 - 1A <- 2A -0.11298 - 1B <- 2B -0.11298 + Excited State 6: 1.000-?Sym 12.6384 eV 98.10 nm f=0.4414 =0.000 + 1A -> 2A 0.23761 + 1A -> 4A 0.66265 + 1B -> 2B 0.23761 + 1B -> 4B 0.66265 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.1404 eV 87.68 nm f=0.0000 =2.000 - 1A -> 5A 0.70685 - 1B -> 5B -0.70685 + Excited State 7: 3.000-?Sym 14.1785 eV 87.45 nm f=0.0000 =2.000 + 1A -> 5A 0.70646 + 1B -> 5B -0.70646 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3702 eV 86.28 nm f=0.0000 =2.000 - 1A -> 6A -0.15804 - 1A -> 7A 0.68922 - 1B -> 6B 0.47645 - 1B -> 7B -0.52249 + Excited State 8: 3.000-?Sym 14.4075 eV 86.06 nm f=0.0000 =2.000 + 1A -> 6A 0.62852 + 1A -> 7A 0.32316 + 1B -> 6B -0.38846 + 1B -> 7B -0.59040 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3702 eV 86.28 nm f=0.0000 =2.000 - 1A -> 6A -0.68922 - 1A -> 7A -0.15804 - 1B -> 6B 0.52249 - 1B -> 7B 0.47645 + Excited State 9: 3.000-?Sym 14.4075 eV 86.06 nm f=0.0000 =2.000 + 1A -> 6A 0.32316 + 1A -> 7A -0.62852 + 1B -> 6B -0.59040 + 1B -> 7B 0.38846 Excited state symmetry could not be determined. - Excited State 10: 1.000-?Sym 15.8746 eV 78.10 nm f=0.0000 =0.000 - 1A -> 5A 0.70707 - 1B -> 5B 0.70707 + Excited State 10: 3.000-?Sym 15.1140 eV 82.03 nm f=0.0000 =2.000 + 1A -> 10A 0.70647 + 1B -> 10B -0.70647 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 3.3 + Leave Link 914 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Variable Step Value -------- ---- ----------- 1 70 7.558905 - Leave Link 108 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) @@ -37427,7 +36683,7 @@ Deg. of freedom 1 Full point group D*H NOp 8 Rotational constants (GHZ): 0.0000000 62.6818875 62.6818875 - Leave Link 202 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 202 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVQZ (6D, 10F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. @@ -37441,7 +36697,7 @@ Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. - Leave Link 301 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 301 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. @@ -37452,14 +36708,14 @@ IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 69 69 69 69 69 MxSgAt= 2 MxSgA2= 2. - Leave Link 302 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.1 + Leave Link 302 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe) - Leave Link 308 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 308 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. - Leave Link 303 at Mon Jan 11 09:47:03 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 303 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) - Initial guess from the checkpoint file: "./Gau-21053.chk" + Initial guess from the checkpoint file: "./Gau-44186.chk" B after Tr= 0.000000 0.000000 0.047243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. @@ -37477,7 +36733,7 @@ Symmetry not used in FoFCou. DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV. Harris En=-0.932651722527071 - Leave Link 401 at Mon Jan 11 09:47:04 2021, MaxMem= 33554432 cpu: 0.2 + Leave Link 401 at Wed Jan 20 17:06:28 2021, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF open shell SCF: Using DIIS extrapolation, IDIIS= 1040. @@ -37588,7 +36844,7 @@ KE= 7.856641285230D-01 PE=-2.044090090123D+00 EE= 2.552191554584D-01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 - Leave Link 502 at Mon Jan 11 09:47:05 2021, MaxMem= 33554432 cpu: 0.9 + Leave Link 502 at Wed Jan 20 17:06:29 2021, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 70 @@ -37606,10 +36862,10 @@ **** Warning!!: The smallest beta delta epsilon is 0.74048633D-01 - Leave Link 801 at Mon Jan 11 09:47:05 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 801 at Wed Jan 20 17:06:29 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe) UHF ground state - MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T + MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T @@ -37621,47 +36877,45 @@ Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 10 dimension of matrix: 138 - Iteration 1 Dimension 20 NMult 0 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. - New state 8 was old state 9 - New state 9 was old state 8 + Iteration 1 Dimension 10 NMult 0 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Excitation Energies [eV] at current iteration: - Root 1 : -1.295043684642748 - Root 2 : 1.671959791783521 - Root 3 : 8.898410496585692 - Root 4 : 10.368750370287250 - Root 5 : 10.698432820454560 - Root 6 : 11.878808793697250 - Root 7 : 14.167579534251100 - Root 8 : 14.366646087222040 - Root 9 : 14.366646087226900 - Root 10 : 15.898924913079430 - Iteration 2 Dimension 40 NMult 20 NNew 20 - CISAX will form 20 AO SS matrices at one time. - NMat= 20 NSing= 20 JSym2X= 0. + Root 1 : -3.565092943264934 + Root 2 : 6.638238410497040 + Root 3 : 8.956382522466827 + Root 4 : 10.527622923848710 + Root 5 : 10.761553249447270 + Root 6 : 12.656780463927130 + Root 7 : 14.205789278388930 + Root 8 : 14.404055737457060 + Root 9 : 14.404055737460710 + Root 10 : 15.023576122465030 + Iteration 2 Dimension 20 NMult 10 NNew 10 + CISAX will form 10 AO SS matrices at one time. + NMat= 10 NSing= 10 JSym2X= 0. Root 1 has converged. - Root 2 has converged. + Root 2 not converged, maximum delta is 0.001092593333807 Root 3 has converged. Root 4 has converged. - Root 5 has converged. - Root 6 has converged. + Root 5 not converged, maximum delta is 0.002901142671812 + Root 6 not converged, maximum delta is 0.001568107528617 Root 7 has converged. - Root 8 not converged, maximum delta is 0.149401753896422 - Root 9 not converged, maximum delta is 0.149401753896238 - No map to state 10 + Root 8 not converged, maximum delta is 0.004036942816990 + Root 9 not converged, maximum delta is 0.004036942817010 + Root 10 not converged, maximum delta is 0.001120768867483 Excitation Energies [eV] at current iteration: - Root 1 : -1.295055563720207 Change is -0.000011879077459 - Root 2 : 1.671920066330544 Change is -0.000039725452977 - Root 3 : 8.898332220028758 Change is -0.000078276556935 - Root 4 : 10.368679955254470 Change is -0.000070415032774 - Root 5 : 10.698390113363240 Change is -0.000042707091326 - Root 6 : 11.878760011806210 Change is -0.000048781891041 - Root 7 : 14.167531436932920 Change is -0.000048097318182 - Root 8 : 14.366578804498320 Change is -0.000067282723724 - Root 9 : 14.366578804502820 Change is -0.000067282724084 - Root 10 : 15.821785058072540 - Iteration 3 Dimension 46 NMult 40 NNew 6 + Root 1 : -3.565149060584764 Change is -0.000056117319830 + Root 2 : 6.638082908047440 Change is -0.000155502449600 + Root 3 : 8.956273137746081 Change is -0.000109384720747 + Root 4 : 10.527584984426420 Change is -0.000037939422290 + Root 5 : 10.761352046409710 Change is -0.000201203037560 + Root 6 : 12.656643683688960 Change is -0.000136780238163 + Root 7 : 14.205625682153790 Change is -0.000163596235143 + Root 8 : 14.403973103718530 Change is -0.000082633738527 + Root 9 : 14.403973103722190 Change is -0.000082633738521 + Root 10 : 15.023359519568590 Change is -0.000216602896441 + Iteration 3 Dimension 26 NMult 20 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6 JSym2X= 0. Root 1 has converged. @@ -37671,79 +36925,56 @@ Root 5 has converged. Root 6 has converged. Root 7 has converged. - Root 8 not converged, maximum delta is 0.068256958188347 - Root 9 not converged, maximum delta is 0.068256958188706 - Root 10 not converged, maximum delta is 0.090281877740740 - Excitation Energies [eV] at current iteration: - Root 1 : -1.295041188921865 Change is 0.000014374798342 - Root 2 : 1.671920066330102 Change is -0.000000000000442 - Root 3 : 8.898332220028580 Change is -0.000000000000177 - Root 4 : 10.368679785698940 Change is -0.000000169555537 - Root 5 : 10.698390113363870 Change is 0.000000000000630 - Root 6 : 11.878760011806190 Change is -0.000000000000014 - Root 7 : 14.167531436933560 Change is 0.000000000000643 - Root 8 : 14.366578777801620 Change is -0.000000026696695 - Root 9 : 14.366578777806350 Change is -0.000000026696469 - Root 10 : 14.979462027007170 Change is -0.842323031065369 - Iteration 4 Dimension 50 NMult 46 NNew 4 - CISAX will form 4 AO SS matrices at one time. - NMat= 4 NSing= 4 JSym2X= 0. - Root 1 has converged. - Root 2 has converged. - Root 3 has converged. - Root 4 has converged. - Root 5 has converged. - Root 6 has converged. - Root 7 has converged. - Root 8 not converged, maximum delta is 0.045058284726490 - Root 9 not converged, maximum delta is 0.045058284727160 + Root 8 not converged, maximum delta is 0.009931168828992 + Root 9 not converged, maximum delta is 0.009931168828989 Root 10 has converged. Excitation Energies [eV] at current iteration: - Root 1 : -1.295041138989119 Change is 0.000000049932745 - Root 2 : 1.671920066330053 Change is -0.000000000000049 - Root 3 : 8.898332220028424 Change is -0.000000000000157 - Root 4 : 10.368679782396570 Change is -0.000000003302364 - Root 5 : 10.698390113363880 Change is 0.000000000000015 - Root 6 : 11.878760011806210 Change is 0.000000000000021 - Root 7 : 14.167531436933590 Change is 0.000000000000033 - Root 8 : 14.366578774765370 Change is -0.000000003036251 - Root 9 : 14.366578774770240 Change is -0.000000003036106 - Root 10 : 14.979356554424430 Change is -0.000105472582740 - Convergence achieved on expansion vectors. + Root 1 : -3.565149063410106 Change is -0.000000002825341 + Root 2 : 6.638082522210673 Change is -0.000000385836767 + Root 3 : 8.956273137746015 Change is -0.000000000000066 + Root 4 : 10.527584907097050 Change is -0.000000077329375 + Root 5 : 10.761345915981150 Change is -0.000006130428555 + Root 6 : 12.656640223890130 Change is -0.000003459798829 + Root 7 : 14.205625682153800 Change is 0.000000000000012 + Root 8 : 14.403973035367010 Change is -0.000000068351520 + Root 9 : 14.403973035370560 Change is -0.000000068351629 + Root 10 : 15.023359043447350 Change is -0.000000476121241 + Convergence on energies, max DE= 6.13D-06. + Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** - ExtSpn: IState= 1 X2= 2.074 Y2= 1.074 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 2 X2= 2.510 Y2= 1.510 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 3 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16 + ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 4 X2= 1.018 Y2= 0.018 X2-Y2-1=-4.44D-16 + ExtSpn: IState= 4 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16 + ExtSpn: IState= 5 X2= 1.000 Y2= 0.000 X2-Y2-1= 0.00D+00 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 6 X2= 1.028 Y2= 0.028 X2-Y2-1= 6.66D-16 + ExtSpn: IState= 6 X2= 1.000 Y2= 0.000 X2-Y2-1= 4.44D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000 - ExtSpn: IState= 7 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16 + ExtSpn: IState= 7 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16 + ExtSpn: IState= 8 X2= 1.000 Y2= 0.000 X2-Y2-1=-6.66D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 + ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 - ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-8.88D-16 + ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.22D-16 S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 1.9226 3.6965 0.1514 + 2 0.0000 0.0000 5.0889 25.8974 4.2117 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.5322 0.2833 0.0824 + 6 0.0000 0.0000 1.2430 1.5449 0.4791 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37751,11 +36982,11 @@ Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.0994 0.0099 0.1072 + 2 0.0000 0.0000 -0.0567 0.0032 0.0088 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 0.1635 0.0267 0.0408 + 6 0.0000 0.0000 0.1811 0.0328 0.0470 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37775,11 +37006,11 @@ Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.7513 0.0000 0.0000 0.0000 + 2 0.0000 0.0000 -0.4288 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 - 5 -0.7360 -0.7360 0.1017 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 1.2360 0.0000 0.0000 0.0000 + 5 -0.6975 -0.6975 0.1014 0.0000 0.0000 0.0000 + 6 0.0000 0.0000 1.3689 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37813,11 +37044,11 @@ 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 - 2 0.0000 0.0000 -0.1911 0.1911 0.1274 + 2 0.0000 0.0000 -0.2887 0.2887 0.1925 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 0.0000 - 6 0.0000 0.0000 -0.0870 0.0870 0.0580 + 6 0.0000 0.0000 0.2251 -0.2251 -0.1501 7 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 @@ -37826,192 +37057,187 @@ Excitation energies and oscillator strengths: Excited state symmetry could not be determined. - Excited State 1: 3.000-?Sym -1.2950 eV -957.38 nm f=-0.0000 =2.000 - 1A -> 2A -1.01694 - 1B -> 2B 1.01694 - 1A <- 2A 0.73220 - 1B <- 2B -0.73220 + Excited State 1: 3.000-?Sym -3.5651 eV -347.77 nm f=-0.0000 =2.000 + 1A -> 2A -0.70296 + 1B -> 2B 0.70296 This state for optimization and/or second-order correction. - Total Energy, E(TD-HF/TD-KS) = -0.918504392214 + Total Energy, E(CIS) = -1.00192932702 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. - Excited State 2: 1.000-?Sym 1.6719 eV 741.57 nm f=0.1514 =0.000 - 1A -> 2A 1.11937 - 1B -> 2B 1.11937 - 1A <- 2A -0.86768 - 1B <- 2B -0.86768 + Excited State 2: 1.000-?Sym 6.6381 eV 186.78 nm f=4.2117 =0.000 + 1A -> 2A 0.66066 + 1A -> 4A -0.24521 + 1B -> 2B 0.66066 + 1B -> 4B -0.24521 Excited state symmetry could not be determined. - Excited State 3: 3.000-?Sym 8.8983 eV 139.33 nm f=0.0000 =2.000 - 1A -> 3A -0.70650 - 1B -> 3B 0.70650 + Excited State 3: 3.000-?Sym 8.9563 eV 138.43 nm f=0.0000 =2.000 + 1A -> 3A -0.70572 + 1B -> 3B 0.70572 Excited state symmetry could not be determined. - Excited State 4: 3.000-?Sym 10.3687 eV 119.58 nm f=0.0000 =2.000 - 1A -> 2A -0.10222 - 1A -> 4A 0.70475 - 1B -> 2B 0.10222 - 1B -> 4B -0.70475 + Excited State 4: 3.000-?Sym 10.5276 eV 117.77 nm f=0.0000 =2.000 + 1A -> 4A 0.70209 + 1B -> 4B -0.70209 Excited state symmetry could not be determined. - Excited State 5: 1.000-?Sym 10.6984 eV 115.89 nm f=0.0000 =0.000 - 1A -> 3A 0.70769 - 1B -> 3B 0.70769 + Excited State 5: 1.000-?Sym 10.7613 eV 115.21 nm f=0.0000 =0.000 + 1A -> 3A 0.70675 + 1B -> 3B 0.70675 Excited state symmetry could not be determined. - Excited State 6: 1.000-?Sym 11.8788 eV 104.37 nm f=0.0824 =0.000 - 1A -> 2A 0.11115 - 1A -> 4A 0.70788 - 1B -> 2B 0.11115 - 1B -> 4B 0.70788 - 1A <- 2A -0.11393 - 1B <- 2B -0.11393 + Excited State 6: 1.000-?Sym 12.6566 eV 97.96 nm f=0.4791 =0.000 + 1A -> 2A 0.23987 + 1A -> 4A 0.66180 + 1B -> 2B 0.23987 + 1B -> 4B 0.66180 Excited state symmetry could not be determined. - Excited State 7: 3.000-?Sym 14.1675 eV 87.51 nm f=0.0000 =2.000 - 1A -> 5A 0.70688 - 1B -> 5B -0.70688 + Excited State 7: 3.000-?Sym 14.2056 eV 87.28 nm f=0.0000 =2.000 + 1A -> 5A 0.70649 + 1B -> 5B -0.70649 Excited state symmetry could not be determined. - Excited State 8: 3.000-?Sym 14.3666 eV 86.30 nm f=0.0000 =2.000 - 1A -> 6A -0.67854 - 1A -> 7A -0.19895 - 1B -> 7B 0.70525 + Excited State 8: 3.000-?Sym 14.4040 eV 86.08 nm f=0.0000 =2.000 + 1A -> 6A 0.57008 + 1A -> 7A 0.41771 + 1B -> 6B 0.19164 + 1B -> 7B -0.68025 Excited state symmetry could not be determined. - Excited State 9: 3.000-?Sym 14.3666 eV 86.30 nm f=0.0000 =2.000 - 1A -> 6A 0.19895 - 1A -> 7A -0.67854 - 1B -> 6B -0.70525 + Excited State 9: 3.000-?Sym 14.4040 eV 86.08 nm f=0.0000 =2.000 + 1A -> 6A -0.41771 + 1A -> 7A 0.57008 + 1B -> 6B 0.68025 + 1B -> 7B 0.19164 Excited state symmetry could not be determined. - Excited State 10: 3.000-?Sym 14.9794 eV 82.77 nm f=0.0000 =2.000 - 1A -> 10A 0.70708 - 1B -> 10B -0.70708 + Excited State 10: 3.000-?Sym 15.0234 eV 82.53 nm f=0.0000 =2.000 + 1A -> 10A 0.70651 + 1B -> 10B -0.70651 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. - Leave Link 914 at Mon Jan 11 09:47:09 2021, MaxMem= 33554432 cpu: 3.5 + Leave Link 914 at Wed Jan 20 17:06:31 2021, MaxMem= 33554432 cpu: 2.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe) Scan completed. Summary of the potential surface scan: N R SCF CIS ---- --------- ----------- ----------- - 1 0.5000 -1.10169 -0.59828 - 2 0.5500 -1.13330 -0.65745 - 3 0.6000 -1.15306 -0.70481 - 4 0.6500 -1.16438 -0.74378 - 5 0.7000 -1.16963 -0.77665 - 6 0.7500 -1.17049 -0.80503 - 7 0.8000 -1.16814 -0.83002 - 8 0.8500 -1.16346 -0.85239 - 9 0.9000 -1.15709 -0.87270 - 10 0.9500 -1.14953 -0.89136 - 11 1.0000 -1.14113 -0.90869 - 12 1.0500 -1.13216 -0.92499 - 13 1.1000 -1.12285 -0.94056 - 14 1.1500 -1.11334 -0.95574 - 15 1.2000 -1.10377 -0.97100 - 16 1.2500 -1.09422 -0.98708 - 17 1.3000 -1.08477 -1.00557 - 18 1.3500 -1.07547 -1.03190 - 19 1.4000 -1.06636 -1.10816 - 20 1.4500 -1.05748 -1.12645 - 21 1.5000 -1.04884 -1.13379 - 22 1.5500 -1.04046 -1.13637 - 23 1.6000 -1.03235 -1.13616 - 24 1.6500 -1.02451 -1.13407 - 25 1.7000 -1.01696 -1.13068 - 26 1.7500 -1.00968 -1.12634 - 27 1.8000 -1.00268 -1.12132 - 28 1.8500 -0.99595 -1.11579 - 29 1.9000 -0.98949 -1.10989 - 30 1.9500 -0.98330 -1.10375 - 31 2.0000 -0.97736 -1.09743 - 32 2.0500 -0.97167 -1.09101 - 33 2.1000 -0.96623 -1.08454 - 34 2.1500 -0.96102 -1.07806 - 35 2.2000 -0.95603 -1.07162 - 36 2.2500 -0.95126 -1.06522 - 37 2.3000 -0.94671 -1.05891 - 38 2.3500 -0.94236 -1.05269 - 39 2.4000 -0.93820 -1.04657 - 40 2.4500 -0.93423 -1.04058 - 41 2.5000 -0.93044 -1.03471 - 42 2.5500 -0.92682 -1.02898 - 43 2.6000 -0.92337 -1.02339 - 44 2.6500 -0.92007 -1.01793 - 45 2.7000 -0.91693 -1.01262 - 46 2.7500 -0.91393 -1.00746 - 47 2.8000 -0.91107 -1.00243 - 48 2.8500 -0.90835 -0.99755 - 49 2.9000 -0.90574 -0.99281 - 50 2.9500 -0.90326 -0.98821 - 51 3.0000 -0.90090 -0.98375 - 52 3.0500 -0.89864 -0.97942 - 53 3.1000 -0.89649 -0.97522 - 54 3.1500 -0.89444 -0.97115 - 55 3.2000 -0.89248 -0.96720 - 56 3.2500 -0.89061 -0.96338 - 57 3.3000 -0.88883 -0.95968 - 58 3.3500 -0.88713 -0.95609 - 59 3.4000 -0.88551 -0.95261 - 60 3.4500 -0.88396 -0.94925 - 61 3.5000 -0.88248 -0.94599 - 62 3.5500 -0.88107 -0.94283 - 63 3.6000 -0.87973 -0.93977 - 64 3.6500 -0.87844 -0.93681 - 65 3.7000 -0.87721 -0.93394 - 66 3.7500 -0.87604 -0.93116 - 67 3.8000 -0.87492 -0.92846 - 68 3.8500 -0.87385 -0.92585 - 69 3.9000 -0.87283 -0.92333 - 70 3.9500 -0.87185 -0.92088 - 71 4.0000 -0.87091 -0.91850 + 1 0.5000 -1.10169 -0.59487 + 2 0.5500 -1.13330 -0.65320 + 3 0.6000 -1.15306 -0.69956 + 4 0.6500 -1.16438 -0.73733 + 5 0.7000 -1.16963 -0.76881 + 6 0.7500 -1.17049 -0.79559 + 7 0.8000 -1.16814 -0.81876 + 8 0.8500 -1.16346 -0.83909 + 9 0.9000 -1.15709 -0.85709 + 10 0.9500 -1.14953 -0.87314 + 11 1.0000 -1.14113 -0.88751 + 12 1.0500 -1.13216 -0.90041 + 13 1.1000 -1.12285 -0.91199 + 14 1.1500 -1.11334 -0.92240 + 15 1.2000 -1.10377 -0.93174 + 16 1.2500 -1.09422 -0.94010 + 17 1.3000 -1.08477 -0.94760 + 18 1.3500 -1.07547 -0.95429 + 19 1.4000 -1.06636 -0.96027 + 20 1.4500 -1.05748 -0.96559 + 21 1.5000 -1.04884 -0.97032 + 22 1.5500 -1.04046 -0.97452 + 23 1.6000 -1.03235 -0.97824 + 24 1.6500 -1.02451 -0.98153 + 25 1.7000 -1.01696 -0.98444 + 26 1.7500 -1.00968 -0.98699 + 27 1.8000 -1.00268 -0.98924 + 28 1.8500 -0.99595 -0.99120 + 29 1.9000 -0.98949 -0.99292 + 30 1.9500 -0.98330 -0.99442 + 31 2.0000 -0.97736 -0.99573 + 32 2.0500 -0.97167 -0.99685 + 33 2.1000 -0.96623 -0.99783 + 34 2.1500 -0.96102 -0.99867 + 35 2.2000 -0.95603 -0.99938 + 36 2.2500 -0.95126 -1.00000 + 37 2.3000 -0.94671 -1.00051 + 38 2.3500 -0.94236 -1.00095 + 39 2.4000 -0.93820 -1.00131 + 40 2.4500 -0.93423 -1.00161 + 41 2.5000 -0.93044 -1.00186 + 42 2.5500 -0.92682 -1.00206 + 43 2.6000 -0.92337 -1.00221 + 44 2.6500 -0.92007 -1.00233 + 45 2.7000 -0.91693 -1.00243 + 46 2.7500 -0.91393 -1.00249 + 47 2.8000 -0.91107 -1.00254 + 48 2.8500 -0.90835 -1.00256 + 49 2.9000 -0.90574 -1.00257 + 50 2.9500 -0.90326 -1.00257 + 51 3.0000 -0.90090 -1.00256 + 52 3.0500 -0.89864 -1.00254 + 53 3.1000 -0.89649 -1.00252 + 54 3.1500 -0.89444 -1.00248 + 55 3.2000 -0.89248 -1.00245 + 56 3.2500 -0.89061 -1.00241 + 57 3.3000 -0.88883 -1.00237 + 58 3.3500 -0.88713 -1.00233 + 59 3.4000 -0.88551 -1.00230 + 60 3.4500 -0.88396 -1.00226 + 61 3.5000 -0.88248 -1.00222 + 62 3.5500 -0.88107 -1.00218 + 63 3.6000 -0.87973 -1.00214 + 64 3.6500 -0.87844 -1.00211 + 65 3.7000 -0.87721 -1.00208 + 66 3.7500 -0.87604 -1.00205 + 67 3.8000 -0.87492 -1.00202 + 68 3.8500 -0.87385 -1.00200 + 69 3.9000 -0.87283 -1.00197 + 70 3.9500 -0.87185 -1.00195 + 71 4.0000 -0.87091 -1.00193 ---- --------- ----------- ----------- - Leave Link 108 at Mon Jan 11 09:47:09 2021, MaxMem= 33554432 cpu: 0.0 + Leave Link 108 at Wed Jan 20 17:06:31 2021, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) - 1\1\GINC-COMPUTE-1-10\Scan\UBHandHLYP TD-FC\CC-pVQZ\H2\EMONINO\11-Jan- - 2021\1\\#P BHandHLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop= - full nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES - 64L-G09RevD.01\HF=-1.1016933,-1.1333041,-1.1530573,-1.164379,-1.169633 - 5,-1.1704875,-1.1681377,-1.1634577,-1.1570937,-1.1495287,-1.1411269,-1 - .132164,-1.1228499,-1.1133447,-1.103771,-1.0942226,-1.0847711,-1.07547 - 12,-1.0663637,-1.0574788,-1.0488385,-1.0404581,-1.0323476,-1.024513,-1 - .016957,-1.0096798,-1.0026795,-0.9959527,-0.9894947,-0.9832998,-0.9773 - 616,-0.971673,-0.9662267,-0.961015,-0.9560301,-0.951264,-0.9467087,-0. - 9423564,-0.9381992,-0.9342295,-0.9304395,-0.9268217,-0.9233691,-0.9200 - 745,-0.9169313,-0.9139329,-0.9110729,-0.9083452,-0.9057439,-0.9032631, - -0.9008972,-0.8986408,-0.8964887,-0.8944361,-0.8924781,-0.8906105,-0.8 - 888288,-0.887129,-0.8855072,-0.8839595,-0.8824825,-0.8810726,-0.879726 - 5,-0.8784413,-0.8772138,-0.8760413,-0.874921,-0.8738504,-0.872827,-0.8 - 718484,-0.8709125\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 + 1\1\GINC-COMPUTE-1-1\Scan\UBHandHLYP-FC\CC-pVQZ\H2\EMONINO\20-Jan-2021 + \1\\#P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=ful + l nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES64L + -G09RevD.01\HF=-1.1016933,-1.1333041,-1.1530573,-1.164379,-1.1696335,- + 1.1704875,-1.1681377,-1.1634577,-1.1570937,-1.1495287,-1.1411269,-1.13 + 2164,-1.1228499,-1.1133447,-1.103771,-1.0942226,-1.0847711,-1.0754712, + -1.0663637,-1.0574788,-1.0488385,-1.0404581,-1.0323476,-1.024513,-1.01 + 6957,-1.0096798,-1.0026795,-0.9959527,-0.9894947,-0.9832998,-0.9773616 + ,-0.971673,-0.9662267,-0.961015,-0.9560301,-0.951264,-0.9467087,-0.942 + 3564,-0.9381992,-0.9342295,-0.9304395,-0.9268217,-0.9233691,-0.9200745 + ,-0.9169313,-0.9139329,-0.9110729,-0.9083452,-0.9057439,-0.9032631,-0. + 9008972,-0.8986408,-0.8964887,-0.8944361,-0.8924781,-0.8906105,-0.8888 + 288,-0.887129,-0.8855072,-0.8839595,-0.8824825,-0.8810726,-0.8797265,- + 0.8784413,-0.8772138,-0.8760413,-0.874921,-0.8738504,-0.872827,-0.8718 + 484,-0.8709125\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., - 0.,0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. + 0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 - .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 + .,0.,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., - 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=3.676e-09,1.487e-09,2.197e - -09,2.437e-09,1.406e-09,1.276e-09,1.150e-09,1.031e-09,9.211e-10,7.924e - -10,6.601e-10,5.375e-10,9.190e-09,8.401e-09,7.771e-09,7.066e-09,6.203e - -09,6.522e-09,7.696e-09,6.878e-09,4.780e-09,3.402e-09,2.803e-09,2.567e - -09,6.410e-09,8.823e-09,6.834e-09,4.003e-09,3.449e-09,4.525e-09,4.876e - -09,5.570e-09,8.443e-09,7.272e-09,5.116e-09,2.901e-09,3.232e-09,2.765e - -09,6.302e-09,6.306e-09,9.363e-09,1.802e-10,9.786e-09,7.872e-10,1.806e - -10,3.281e-10,5.761e-10,5.355e-10,9.321e-10,8.963e-09,8.963e-10,9.716e - -10,1.446e-09,2.222e-09,9.825e-10,1.273e-09,1.306e-09,1.472e-09,9.018e - -10,9.508e-10,6.836e-10,6.836e-10,4.709e-10,4.292e-10,2.406e-10,6.023e - -09,2.306e-10,3.777e-09,4.236e-10,4.836e-10,3.742e-10\PG=D*H [C*(H1.H1 - )]\\@ + 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=3.676e-09,1.487e-09,2.197e-09 + ,2.437e-09,1.406e-09,1.276e-09,1.150e-09,1.031e-09,9.211e-10,7.924e-10 + ,6.601e-10,5.375e-10,9.190e-09,8.401e-09,7.771e-09,7.066e-09,6.203e-09 + ,6.522e-09,7.696e-09,6.878e-09,4.780e-09,3.402e-09,2.803e-09,2.567e-09 + ,6.410e-09,8.823e-09,6.834e-09,4.003e-09,3.449e-09,4.525e-09,4.876e-09 + ,5.570e-09,8.443e-09,7.272e-09,5.116e-09,2.901e-09,3.232e-09,2.765e-09 + ,6.302e-09,6.306e-09,9.363e-09,1.802e-10,9.786e-09,7.872e-10,1.806e-10 + ,3.281e-10,5.761e-10,5.355e-10,9.321e-10,8.963e-09,8.963e-10,9.716e-10 + ,1.446e-09,2.222e-09,9.825e-10,1.273e-09,1.306e-09,1.472e-09,9.018e-10 + ,9.508e-10,6.836e-10,6.836e-10,4.709e-10,4.292e-10,2.406e-10,6.023e-09 + ,2.306e-10,3.777e-09,4.236e-10,4.836e-10,3.742e-10\PG=D*H [C*(H1.H1)]\ + \@ - HERE WE GO...... - SLIDING DOWN THE RAZOR BLADE OF LIFE...... - TOM LEHRER - Job cpu time: 0 days 0 hours 9 minutes 21.3 seconds. + Change starts when someone sees the next step. + -- William Drayton + Job cpu time: 0 days 0 hours 6 minutes 47.4 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1 - Normal termination of Gaussian 09 at Mon Jan 11 09:47:09 2021. + Normal termination of Gaussian 09 at Wed Jan 20 17:06:32 2021. diff --git a/output/H2/TDDFT/h2_tddft_eighth_excitation b/output/H2/TDDFT/h2_tddft_eighth_excitation deleted file mode 100644 index 602b497..0000000 --- a/output/H2/TDDFT/h2_tddft_eighth_excitation +++ /dev/null @@ -1,71 +0,0 @@ -21.8448 -21.3572 -20.9026 -20.4789 -20.0844 -19.7172 -19.3754 -19.0572 -18.7604 -18.4834 -18.2246 -17.9830 -17.6351 -17.1967 -16.7883 -16.4081 -16.0546 -15.7266 -15.4226 -15.1413 -14.8813 -14.6410 -14.4191 -14.2143 -14.0253 -13.8507 -13.6895 -13.6409 -13.6324 -13.6303 -13.6341 -13.6433 -13.6575 -13.6761 -13.6988 -13.7250 -13.7542 -13.7858 -13.8194 -13.8543 -13.8902 -13.9265 -13.9628 -13.9988 -14.0342 -14.0685 -14.1016 -14.1333 -14.1633 -14.1914 -14.2177 -14.2419 -14.2641 -14.2842 -14.3022 -14.3181 -14.3320 -14.3438 -14.3537 -14.3618 -14.3682 -14.3730 -14.3763 -14.3783 -14.3791 -14.3789 -14.3778 -14.3759 -14.3733 -14.3702 -14.3666 diff --git a/output/H2/TDDFT/h2_tddft_eighth_oscillator_strength b/output/H2/TDDFT/h2_tddft_eighth_oscillator_strength deleted file mode 100644 index ea5d1da..0000000 --- a/output/H2/TDDFT/h2_tddft_eighth_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.6152606458 -0.6330757977 -0.6498579952 -0.6655810665 -0.6802444127 -0.6938683650 -0.7064863120 -0.7181368030 -0.7288606754 -0.7387004224 -0.7477015613 -0.7559147274 -0.7633973784 -0.1904543830 -0.1756598296 -0.1616710621 -0.1486137862 -0.1365595677 -0.1255361124 -0.1155386149 -0.1065398767 -0.0405026780 -0.0913650319 -0.0850860054 -0.0796062905 -0.0748709276 -0.0708267495 -0.0674235640 -0.0646145714 -0.0623565442 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 diff --git a/output/H2/TDDFT/h2_tddft_fifth_excitation b/output/H2/TDDFT/h2_tddft_fifth_excitation deleted file mode 100644 index 5fc3735..0000000 --- a/output/H2/TDDFT/h2_tddft_fifth_excitation +++ /dev/null @@ -1,71 +0,0 @@ -19.0571 -18.5358 -18.0544 -17.6105 -17.2021 -16.8268 -16.4824 -16.1666 -15.8772 -15.6121 -15.3694 -15.1477 -14.9457 -14.6761 -14.3720 -14.0915 -13.8322 -13.5922 -13.3698 -13.1635 -13.0567 -12.9759 -12.8998 -12.8283 -12.7611 -12.6983 -12.6400 -12.5861 -12.5365 -12.4909 -12.4485 -12.4084 -12.3697 -12.3315 -12.2933 -12.2547 -12.2159 -12.1768 -12.1378 -12.0987 -12.0595 -12.0199 -11.9793 -11.9372 -11.8929 -11.8460 -11.7960 -11.7429 -11.6868 -11.6281 -11.5674 -11.5055 -11.4431 -11.3810 -11.3198 -11.2600 -11.2023 -11.1469 -11.0942 -11.0443 -10.9974 -10.9537 -10.9131 -10.8756 -10.8413 -10.8101 -10.7820 -10.7568 -10.7346 -10.7151 -10.6984 diff --git a/output/H2/TDDFT/h2_tddft_fifth_oscillator_strength b/output/H2/TDDFT/h2_tddft_fifth_oscillator_strength deleted file mode 100644 index 6a8f41b..0000000 --- a/output/H2/TDDFT/h2_tddft_fifth_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.4422270023 -0.4455186795 diff --git a/output/H2/TDDFT/h2_tddft_first_excitation b/output/H2/TDDFT/h2_tddft_first_excitation deleted file mode 100644 index d09a2e4..0000000 --- a/output/H2/TDDFT/h2_tddft_first_excitation +++ /dev/null @@ -1,71 +0,0 @@ -13.6986 -12.9486 -12.1973 -11.4452 -10.6936 -9.9446 -9.2006 -8.4645 -7.7387 -7.0252 -6.3249 -5.6374 -4.9602 -4.2885 -3.6130 -2.9155 -2.1553 -1.1857 --1.1372 --1.8767 --2.3115 --2.6100 --2.8247 --2.9812 --3.0945 --3.1745 --3.2282 --3.2608 --3.2762 --3.2775 --3.2672 --3.2473 --3.2195 --3.1851 --3.1453 --3.1010 --3.0531 --3.0022 --2.9490 --2.8940 --2.8375 --2.7799 --2.7217 --2.6629 --2.6039 --2.5449 --2.4860 --2.4274 --2.3692 --2.3115 --2.2544 --2.1980 --2.1423 --2.0874 --2.0334 --1.9802 --1.9279 --1.8765 --1.8261 --1.7766 --1.7280 --1.6805 --1.6338 --1.5882 --1.5435 --1.4997 --1.4570 --1.4151 --1.3742 --1.3342 --1.2950 diff --git a/output/H2/TDDFT/h2_tddft_first_oscillator_strength b/output/H2/TDDFT/h2_tddft_first_oscillator_strength deleted file mode 100644 index be80dbd..0000000 --- a/output/H2/TDDFT/h2_tddft_first_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 --0.0000000000 -0.0000000000 -0.0000000000 diff --git a/output/H2/TDDFT/h2_tddft_fourth_excitation b/output/H2/TDDFT/h2_tddft_fourth_excitation deleted file mode 100644 index 612cfe2..0000000 --- a/output/H2/TDDFT/h2_tddft_fourth_excitation +++ /dev/null @@ -1,71 +0,0 @@ -16.8001 -16.4370 -16.1032 -15.7980 -15.5193 -15.2638 -15.0281 -14.8096 -14.6069 -14.4189 -14.2447 -14.0836 -13.9343 -13.7959 -13.6674 -13.5477 -13.4361 -13.3318 -13.2341 -13.1426 -12.9721 -12.7942 -12.6289 -12.4751 -12.3320 -12.1986 -12.0744 -11.9584 -11.8502 -11.7490 -11.6545 -11.5661 -11.4834 -11.4059 -11.3334 -11.2656 -11.2022 -11.1429 -11.0876 -11.0360 -10.9879 -10.9431 -10.9014 -10.8624 -10.8259 -10.7915 -10.7591 -10.7284 -10.6993 -10.6715 -10.6450 -10.6198 -10.5958 -10.5732 -10.5518 -10.5318 -10.5132 -10.4959 -10.4801 -10.4657 -10.4528 -10.4411 -10.4307 -10.4214 -10.4130 -10.4053 -10.3981 -10.3911 -10.3840 -10.3766 -10.3687 diff --git a/output/H2/TDDFT/h2_tddft_fourth_oscillator_strength b/output/H2/TDDFT/h2_tddft_fourth_oscillator_strength deleted file mode 100644 index 4124c44..0000000 --- a/output/H2/TDDFT/h2_tddft_fourth_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000484384 -0.0000621848 diff --git a/output/H2/TDDFT/h2_tddft_ninth_excitation b/output/H2/TDDFT/h2_tddft_ninth_excitation deleted file mode 100644 index e574f30..0000000 --- a/output/H2/TDDFT/h2_tddft_ninth_excitation +++ /dev/null @@ -1,71 +0,0 @@ -22.1432 -21.3735 -20.9026 -20.4789 -20.0844 -19.7172 -19.3754 -19.0572 -18.7604 -18.4834 -18.2246 -17.9830 -17.7578 -17.5484 -17.3545 -17.1754 -17.0105 -16.8589 -16.7196 -16.5920 -16.4753 -16.3690 -16.2727 -16.1858 -16.1081 -16.0389 -15.7719 -15.4342 -15.1125 -14.8084 -14.5230 -14.2570 -14.0105 -13.7828 -13.6988 -13.7250 -13.7542 -13.7858 -13.8194 -13.8543 -13.8902 -13.9265 -13.9628 -13.9988 -14.0342 -14.0685 -14.1016 -14.1333 -14.1633 -14.1914 -14.2177 -14.2419 -14.2641 -14.2842 -14.3022 -14.3181 -14.3320 -14.3438 -14.3537 -14.3618 -14.3682 -14.3730 -14.3763 -14.3783 -14.3791 -14.3789 -14.3778 -14.3759 -14.3733 -14.3702 -14.3666 diff --git a/output/H2/TDDFT/h2_tddft_ninth_oscillator_strength b/output/H2/TDDFT/h2_tddft_ninth_oscillator_strength deleted file mode 100644 index d226056..0000000 --- a/output/H2/TDDFT/h2_tddft_ninth_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.0000000000 -0.0000000000 -0.6498579955 -0.6655810668 -0.6802444130 -0.6938683652 -0.7064863123 -0.7181368033 -0.7288606757 -0.7387004227 -0.7477015616 -0.7559147278 -0.7633973787 -0.7702127436 -0.7764238771 -0.7820870142 -0.7872487697 -0.7919475081 -0.7962172272 -0.8000912940 -0.8036043310 -0.7719633491 -0.8096891682 -0.8123283286 -0.8147378348 -0.8169424624 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.7198148671 -0.7196854260 diff --git a/output/H2/TDDFT/h2_tddft_second_excitation b/output/H2/TDDFT/h2_tddft_second_excitation deleted file mode 100644 index ea643f0..0000000 --- a/output/H2/TDDFT/h2_tddft_second_excitation +++ /dev/null @@ -1,71 +0,0 @@ -14.8214 -14.4546 -14.1180 -13.6965 -13.2342 -12.7917 -12.3671 -11.9587 -11.5650 -11.1849 -10.8175 -10.4622 -10.1184 -9.7857 -9.4637 -9.1521 -8.8509 -8.5597 -8.2786 -8.0073 -7.7456 -7.4935 -7.2506 -7.0167 -6.7915 -6.5747 -6.3661 -6.1652 -5.9719 -5.7857 -5.6063 -5.4335 -5.2670 -5.1064 -4.9515 -4.8021 -4.6578 -4.5184 -4.3837 -4.2535 -4.1275 -4.0056 -3.8876 -3.7732 -3.6624 -3.5550 -3.4508 -3.3498 -3.2517 -3.1565 -3.0641 -2.9744 -2.8872 -2.8024 -2.7201 -2.6401 -2.5623 -2.4866 -2.4131 -2.3415 -2.2720 -2.2043 -2.1384 -2.0744 -2.0121 -1.9514 -1.8924 -1.8350 -1.7792 -1.7248 -1.6719 diff --git a/output/H2/TDDFT/h2_tddft_second_oscillator_strength b/output/H2/TDDFT/h2_tddft_second_oscillator_strength deleted file mode 100644 index 57eed48..0000000 --- a/output/H2/TDDFT/h2_tddft_second_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.0000000000 -0.0000000000 -0.0000000000 -0.4100330878 -0.4403754942 -0.4717875602 -0.5041499015 -0.5372363019 -0.5708322161 -0.6047723855 -0.6389363341 -0.6732298207 -0.7075685608 -0.7418734232 -0.7760818302 -0.8101640085 -0.8441308709 -0.8780331115 -0.9119547830 -0.9460044863 -0.9803050398 -0.7499342406 -1.0501632434 -1.0859598215 -1.1224801797 -1.1598248844 -1.1980906816 -1.2373713480 -1.2777568311 -1.3193317692 -1.3621752538 -1.4063619020 -1.4519621484 -1.4990396240 -1.5476462024 -1.5978184208 -1.6495786145 -1.7029393170 -1.7579069491 -1.8144827176 -1.8726612746 -1.9324291846 -1.9937649816 -2.0566416469 -2.1210311007 -2.1869074810 -2.2542471408 -2.3230262145 -2.3932173342 -2.4647868819 -2.5376946832 -2.6118956156 -2.6873422995 -2.7639915352 -2.8418084778 -2.9207641135 -3.0008286574 -3.0819653050 -3.1641279796 -3.2472643818 -3.3313211280 -3.4162486778 -3.5020022070 -3.5885270817 -3.6757670174 -3.7636735224 -3.8522035236 -3.9413156320 -4.0309688516 -0.0123701826 -0.0112193384 diff --git a/output/H2/TDDFT/h2_tddft_seventh_excitation b/output/H2/TDDFT/h2_tddft_seventh_excitation deleted file mode 100644 index 216f1f5..0000000 --- a/output/H2/TDDFT/h2_tddft_seventh_excitation +++ /dev/null @@ -1,71 +0,0 @@ -21.8448 -21.3572 -20.5869 -19.8054 -19.0647 -18.3827 -17.7593 -17.1898 -16.6696 -16.1950 -15.7622 -15.3675 -15.0067 -14.7624 -14.5969 -14.4483 -14.3156 -14.1977 -14.0936 -14.0023 -13.9228 -13.8545 -13.7965 -13.7483 -13.7093 -13.6787 -13.6561 -13.6409 -13.6324 -13.6303 -13.6341 -13.6433 -13.6575 -13.6761 -13.5731 -13.3806 -13.2050 -13.0463 -12.9049 -12.7818 -12.6776 -12.5932 -12.5289 -12.4848 -12.4606 -12.4556 -12.4688 -12.4990 -12.5447 -12.6044 -12.6764 -12.7588 -12.8495 -12.9466 -13.0479 -13.1513 -13.2548 -13.3565 -13.4549 -13.5487 -13.6370 -13.7190 -13.7944 -13.8630 -13.9248 -13.9800 -14.0288 -14.0715 -14.1086 -14.1404 -14.1675 diff --git a/output/H2/TDDFT/h2_tddft_seventh_oscillator_strength b/output/H2/TDDFT/h2_tddft_seventh_oscillator_strength deleted file mode 100644 index 5cb4c46..0000000 --- a/output/H2/TDDFT/h2_tddft_seventh_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.6152606455 -0.6330757974 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0618753027 -0.0637722968 -0.0660702350 -0.0687847393 -0.0719317079 -0.0755248067 -0.0795750292 -0.0840917356 -0.0890842675 -0.0945641674 -0.1005472736 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 diff --git a/output/H2/TDDFT/h2_tddft_sixth_excitation b/output/H2/TDDFT/h2_tddft_sixth_excitation deleted file mode 100644 index f2da26c..0000000 --- a/output/H2/TDDFT/h2_tddft_sixth_excitation +++ /dev/null @@ -1,71 +0,0 @@ -19.0571 -18.5358 -18.0544 -17.6105 -17.2021 -16.8268 -16.4824 -16.1666 -15.8772 -15.6121 -15.3694 -15.1477 -14.9457 -14.7624 -14.5969 -14.4483 -14.3156 -14.1977 -14.0936 -14.0023 -13.9228 -13.8545 -13.7965 -13.7483 -13.7093 -13.6787 -13.6561 -13.5406 -13.4029 -13.2756 -13.1578 -13.0487 -12.9477 -12.8542 -12.7676 -12.6875 -12.6134 -12.5450 -12.4818 -12.4237 -12.3702 -12.3211 -12.2759 -12.2343 -12.1959 -12.1604 -12.1274 -12.0966 -12.0679 -12.0410 -12.0159 -11.9926 -11.9709 -11.9510 -11.9329 -11.9167 -11.9023 -11.8899 -11.8794 -11.8710 -11.8647 -11.8603 -11.8579 -11.8571 -11.8579 -11.8600 -11.8630 -11.8668 -11.8709 -11.8750 -11.8788 diff --git a/output/H2/TDDFT/h2_tddft_sixth_oscillator_strength b/output/H2/TDDFT/h2_tddft_sixth_oscillator_strength deleted file mode 100644 index 5f3ba5e..0000000 --- a/output/H2/TDDFT/h2_tddft_sixth_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0606101588 -0.0593401785 -0.0585155893 -0.0581102328 -0.0581036744 -0.0584816727 -0.0592364132 -0.0603662999 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.1070548082 -0.1141130235 -0.1217493919 -0.1299857892 -0.1388420598 -0.1483451540 -0.1585362715 -0.1694767627 -0.1812517378 -0.1939707440 -0.2077655309 -0.2227846449 -0.2391879125 -0.2571400083 -0.2767909067 -0.2983052637 -0.3218875670 -0.3477794041 -0.3762476444 -0.4075673339 -0.0000000000 -0.0000000000 diff --git a/output/H2/TDDFT/h2_tddft_tenth_excitation b/output/H2/TDDFT/h2_tddft_tenth_excitation deleted file mode 100644 index 687b865..0000000 --- a/output/H2/TDDFT/h2_tddft_tenth_excitation +++ /dev/null @@ -1,71 +0,0 @@ -25.1131 -24.5075 -23.8244 -23.0856 -22.3462 -21.6386 -20.9664 -20.3273 -19.7207 -19.1476 -18.6092 -18.1053 -17.7578 -17.5484 -17.3545 -17.1754 -17.0105 -16.8589 -16.7196 -16.5920 -16.4753 -16.3690 -16.2727 -16.1858 -16.1081 -16.0389 -15.9779 -15.9244 -15.8782 -15.8388 -15.8058 -15.7791 -15.7583 -15.7432 -15.7333 -15.7284 -15.6207 -15.4416 -15.2722 -15.1139 -14.9682 -14.8369 -14.7220 -14.6251 -14.5475 -14.4905 -14.4546 -14.4397 -14.4455 -14.4709 -14.5140 -14.5730 -14.6453 -14.7283 -14.8191 -14.9149 -15.0131 -15.1112 -15.2072 -15.2993 -15.3862 -15.4672 -15.5415 -15.6090 -15.6695 -15.7231 -15.7700 -15.8106 -15.8453 -15.8746 -14.9794 diff --git a/output/H2/TDDFT/h2_tddft_tenth_oscillator_strength b/output/H2/TDDFT/h2_tddft_tenth_oscillator_strength deleted file mode 100644 index ba0f7bb..0000000 --- a/output/H2/TDDFT/h2_tddft_tenth_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.3278295077 -0.3323362783 -0.3316680356 -0.3265886692 -0.3185686494 -0.3084624725 -0.2965817381 -0.2832119396 -0.2686956058 -0.2533858006 -0.2376125166 -0.2216795864 -0.2058717785 -0.7702127439 -0.7764238774 -0.7820870146 -0.7872487701 -0.7919475085 -0.7962172275 -0.8000912944 -0.8036043313 -0.7719633494 -0.8096891686 -0.8123283290 -0.8147378351 -0.8169424628 -0.8189652129 -0.8208288806 -0.8225568027 -0.8241718981 -0.8256949488 -0.8271429159 -0.8285278669 -0.8298568302 -0.8311323170 -0.8323530784 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.7198148674 -0.7196854264 diff --git a/output/H2/TDDFT/h2_tddft_third_excitation b/output/H2/TDDFT/h2_tddft_third_excitation deleted file mode 100644 index be70dab..0000000 --- a/output/H2/TDDFT/h2_tddft_third_excitation +++ /dev/null @@ -1,71 +0,0 @@ -15.2020 -14.6802 -14.1787 -13.8102 -13.5293 -13.2726 -13.0377 -12.8223 -12.6249 -12.4441 -12.2787 -12.1277 -11.9897 -11.8638 -11.7488 -11.6435 -11.5472 -11.4589 -11.3780 -11.3038 -11.2356 -11.1730 -11.1152 -11.0619 -11.0125 -10.9670 -10.9250 -10.8865 -10.8510 -10.8181 -10.7869 -10.7565 -10.7256 -10.6931 -10.6581 -10.6197 -10.5776 -10.5314 -10.4811 -10.4265 -10.3675 -10.3044 -10.2373 -10.1666 -10.0932 -10.0177 -9.9410 -9.8641 -9.7879 -9.7131 -9.6404 -9.5703 -9.5034 -9.4397 -9.3797 -9.3235 -9.2710 -9.2224 -9.1776 -9.1365 -9.0990 -9.0651 -9.0346 -9.0075 -8.9835 -8.9625 -8.9444 -8.9291 -8.9164 -8.9062 -8.8983 diff --git a/output/H2/TDDFT/h2_tddft_third_oscillator_strength b/output/H2/TDDFT/h2_tddft_third_oscillator_strength deleted file mode 100644 index 3d62ed9..0000000 --- a/output/H2/TDDFT/h2_tddft_third_oscillator_strength +++ /dev/null @@ -1,71 +0,0 @@ -0.3229874688 -0.3514767304 -0.3805261378 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0002267675 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 diff --git a/output/H2/TDDFT/tddft_bhhlyp_eighth_excitation b/output/H2/TDDFT/tddft_bhhlyp_eighth_excitation new file mode 100644 index 0000000..b0b7072 --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_eighth_excitation @@ -0,0 +1,71 @@ +21.9203 +21.4348 +20.9818 +20.5594 +20.1659 +19.7993 +19.4579 +19.1397 +18.8426 +18.5651 +18.3055 +18.0628 +17.8364 +17.5672 +17.1707 +16.8011 +16.4570 +16.1372 +15.8405 +15.5656 +15.3112 +15.0761 +14.8590 +14.6585 +14.4735 +14.3029 +14.1455 +14.0003 +13.8664 +13.7429 +13.6839 +13.6919 +13.7049 +13.7225 +13.7442 +13.7695 +13.7978 +13.8286 +13.8615 +13.8958 +13.9310 +13.9669 +14.0028 +14.0384 +14.0734 +14.1074 +14.1403 +14.1717 +14.2015 +14.2295 +14.2556 +14.2798 +14.3019 +14.3219 +14.3398 +14.3557 +14.3695 +14.3813 +14.3912 +14.3992 +14.4056 +14.4103 +14.4136 +14.4156 +14.4165 +14.4162 +14.4151 +14.4132 +14.4107 +14.4075 +14.4040 diff --git a/output/H2/TDDFT/tddft_bhhlyp_fifth_excitation b/output/H2/TDDFT/tddft_bhhlyp_fifth_excitation new file mode 100644 index 0000000..c829ba1 --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_fifth_excitation @@ -0,0 +1,71 @@ +19.1336 +18.6138 +18.1335 +17.6905 +17.2826 +16.9075 +16.5632 +16.2472 +15.9573 +15.6916 +15.4481 +15.2254 +15.0223 +14.7980 +14.4915 +14.2089 +13.9476 +13.7059 +13.4820 +13.2744 +13.1272 +13.0444 +12.9664 +12.8929 +12.8239 +12.7593 +12.6993 +12.6438 +12.5927 +12.5457 +12.5019 +12.4607 +12.4210 +12.3819 +12.3429 +12.3038 +12.2645 +12.2253 +12.1863 +12.1474 +12.1087 +12.0697 +12.0299 +11.9888 +11.9457 +11.8999 +11.8512 +11.7993 +11.7444 +11.6869 +11.6273 +11.5663 +11.5047 +11.4432 +11.3825 +11.3232 +11.2658 +11.2106 +11.1581 +11.1083 +11.0615 +11.0178 +10.9771 +10.9396 +10.9052 +10.8739 +10.8457 +10.8204 +10.7979 +10.7783 +10.7613 diff --git a/output/H2/TDDFT/tddft_bhhlyp_first_excitation b/output/H2/TDDFT/tddft_bhhlyp_first_excitation new file mode 100644 index 0000000..1fbf18a --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_first_excitation @@ -0,0 +1,71 @@ +13.7914 +13.0642 +12.3404 +11.6207 +10.9070 +10.2015 +9.5070 +8.8266 +8.1636 +7.5210 +6.9012 +6.3064 +5.7377 +5.1959 +4.6813 +4.1938 +3.7327 +3.2974 +2.8870 +2.5004 +2.1365 +1.7942 +1.4722 +1.1695 +0.8849 +0.6174 +0.3658 +0.1292 +-0.0933 +-0.3027 +-0.4997 +-0.6852 +-0.8599 +-1.0246 +-1.1797 +-1.3260 +-1.4641 +-1.5943 +-1.7174 +-1.8336 +-1.9434 +-2.0472 +-2.1454 +-2.2384 +-2.3264 +-2.4098 +-2.4888 +-2.5638 +-2.6349 +-2.7023 +-2.7664 +-2.8273 +-2.8851 +-2.9402 +-2.9925 +-3.0423 +-3.0897 +-3.1349 +-3.1780 +-3.2190 +-3.2582 +-3.2955 +-3.3312 +-3.3652 +-3.3977 +-3.4288 +-3.4586 +-3.4870 +-3.5142 +-3.5402 +-3.5651 diff --git a/output/H2/TDDFT/tddft_bhhlyp_fourth_excitation b/output/H2/TDDFT/tddft_bhhlyp_fourth_excitation new file mode 100644 index 0000000..d29fece --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_fourth_excitation @@ -0,0 +1,71 @@ +16.8958 +16.5327 +16.1986 +15.8932 +15.6141 +15.3581 +15.1217 +14.9023 +14.6985 +14.5093 +14.3338 +14.1711 +14.0202 +13.8801 +13.7497 +13.6282 +13.5146 +13.4083 +13.3087 +13.2151 +13.0818 +12.9030 +12.7370 +12.5826 +12.4390 +12.3054 +12.1809 +12.0649 +11.9567 +11.8558 +11.7615 +11.6733 +11.5910 +11.5140 +11.4421 +11.3748 +11.3120 +11.2534 +11.1988 +11.1480 +11.1007 +11.0568 +11.0159 +10.9779 +10.9423 +10.9090 +10.8776 +10.8480 +10.8199 +10.7933 +10.7679 +10.7439 +10.7212 +10.6998 +10.6798 +10.6612 +10.6440 +10.6282 +10.6140 +10.6013 +10.5900 +10.5802 +10.5717 +10.5643 +10.5580 +10.5524 +10.5474 +10.5427 +10.5380 +10.5331 +10.5276 diff --git a/output/H2/TDDFT/tddft_bhhlyp_ninth_excitation b/output/H2/TDDFT/tddft_bhhlyp_ninth_excitation new file mode 100644 index 0000000..3378fe8 --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_ninth_excitation @@ -0,0 +1,71 @@ +22.2535 +21.4938 +20.9818 +20.5594 +20.1659 +19.7993 +19.4579 +19.1397 +18.8426 +18.5651 +18.3055 +18.0628 +17.8364 +17.6256 +17.4301 +17.2493 +17.0825 +16.9289 +16.7877 +16.6580 +16.5391 +16.4307 +16.3321 +16.2431 +16.1631 +16.0918 +15.8381 +15.5018 +15.1813 +14.8781 +14.5934 +14.3279 +14.0815 +13.8536 +13.7442 +13.7695 +13.7978 +13.8286 +13.8615 +13.8958 +13.9310 +13.9669 +14.0028 +14.0384 +14.0734 +14.1074 +14.1403 +14.1717 +14.2015 +14.2295 +14.2556 +14.2798 +14.3019 +14.3219 +14.3398 +14.3557 +14.3695 +14.3813 +14.3912 +14.3992 +14.4056 +14.4103 +14.4136 +14.4156 +14.4165 +14.4162 +14.4151 +14.4132 +14.4107 +14.4075 +14.4040 diff --git a/output/H2/TDDFT/tddft_bhhlyp_second_excitation b/output/H2/TDDFT/tddft_bhhlyp_second_excitation new file mode 100644 index 0000000..0c300b0 --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_second_excitation @@ -0,0 +1,71 @@ +14.8853 +14.5173 +14.1795 +13.7844 +13.3389 +12.9158 +12.5137 +12.1310 +11.7664 +11.4190 +11.0882 +10.7732 +10.4737 +10.1891 +9.9190 +9.6631 +9.4210 +9.1925 +8.9771 +8.7747 +8.5848 +8.4072 +8.2413 +8.0868 +7.9431 +7.8099 +7.6866 +7.5727 +7.4677 +7.3712 +7.2827 +7.2018 +7.1279 +7.0606 +6.9996 +6.9445 +6.8947 +6.8500 +6.8100 +6.7744 +6.7427 +6.7148 +6.6902 +6.6688 +6.6501 +6.6341 +6.6205 +6.6091 +6.5996 +6.5918 +6.5857 +6.5811 +6.5778 +6.5757 +6.5746 +6.5746 +6.5754 +6.5770 +6.5792 +6.5821 +6.5856 +6.5896 +6.5939 +6.5987 +6.6037 +6.6090 +6.6145 +6.6202 +6.6260 +6.6320 +6.6381 diff --git a/output/H2/TDDFT/tddft_bhhlyp_seventh_excitation b/output/H2/TDDFT/tddft_bhhlyp_seventh_excitation new file mode 100644 index 0000000..5e0b5bd --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_seventh_excitation @@ -0,0 +1,71 @@ +21.9203 +21.4348 +20.7149 +19.9385 +19.2008 +18.5203 +17.8969 +17.3264 +16.8044 +16.3274 +15.8920 +15.4946 +15.1312 +14.8378 +14.6710 +14.5209 +14.3867 +14.2673 +14.1616 +14.0687 +13.9876 +13.9177 +13.8581 +13.8083 +13.7676 +13.7356 +13.7114 +13.6947 +13.6849 +13.6815 +13.6839 +13.6919 +13.7049 +13.7225 +13.6433 +13.4498 +13.2728 +13.1123 +12.9880 +12.9349 +12.8866 +12.8428 +12.8032 +12.7673 +12.7348 +12.7053 +12.6785 +12.6541 +12.6320 +12.6439 +12.7151 +12.7968 +12.8871 +12.9839 +13.0850 +13.1883 +13.2917 +13.3935 +13.4920 +13.5859 +13.6742 +13.7564 +13.8319 +13.9006 +13.9625 +14.0178 +14.0667 +14.1095 +14.1466 +14.1785 +14.2056 diff --git a/output/H2/TDDFT/tddft_bhhlyp_sixth_excitation b/output/H2/TDDFT/tddft_bhhlyp_sixth_excitation new file mode 100644 index 0000000..0a303c6 --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_sixth_excitation @@ -0,0 +1,71 @@ +19.1336 +18.6138 +18.1335 +17.6905 +17.2826 +16.9075 +16.5632 +16.2472 +15.9573 +15.6916 +15.4481 +15.2254 +15.0223 +14.8378 +14.6710 +14.5209 +14.3867 +14.2673 +14.1616 +14.0687 +13.9876 +13.9177 +13.8581 +13.8083 +13.7676 +13.7356 +13.7114 +13.6947 +13.6849 +13.6815 +13.6289 +13.5238 +13.4269 +13.3375 +13.2552 +13.1795 +13.1100 +13.0462 +12.9688 +12.8432 +12.7364 +12.6491 +12.5820 +12.5352 +12.5085 +12.5012 +12.5124 +12.5409 +12.5853 +12.6119 +12.5937 +12.5774 +12.5630 +12.5505 +12.5401 +12.5316 +12.5253 +12.5212 +12.5193 +12.5198 +12.5228 +12.5281 +12.5357 +12.5455 +12.5574 +12.5711 +12.5863 +12.6029 +12.6204 +12.6384 +12.6566 diff --git a/output/H2/TDDFT/tddft_bhhlyp_tenth_excitation b/output/H2/TDDFT/tddft_bhhlyp_tenth_excitation new file mode 100644 index 0000000..3e11461 --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_tenth_excitation @@ -0,0 +1,71 @@ +25.2419 +24.6573 +23.9950 +23.2762 +22.5567 +21.8693 +21.2174 +20.5983 +20.0111 +19.4565 +18.9354 +18.4476 +17.9922 +17.6256 +17.4301 +17.2493 +17.0825 +16.9289 +16.7877 +16.6580 +16.5391 +16.4307 +16.3321 +16.2431 +16.1631 +16.0918 +16.0287 +15.9732 +15.9249 +15.8835 +15.8487 +15.8202 +15.7977 +15.7809 +15.7694 +15.7630 +15.7612 +15.4910 +15.3215 +15.1627 +15.0164 +14.8844 +14.7684 +14.6703 +14.5914 +14.5329 +14.4955 +14.4792 +14.4835 +14.5074 +14.5493 +14.6070 +14.6783 +14.7602 +14.8501 +14.9452 +15.0426 +15.1401 +15.2354 +15.3269 +15.4134 +15.4938 +15.5677 +15.6347 +15.6948 +15.7480 +15.7945 +15.3211 +15.2131 +15.1140 +15.0234 diff --git a/output/H2/TDDFT/tddft_bhhlyp_third_excitation b/output/H2/TDDFT/tddft_bhhlyp_third_excitation new file mode 100644 index 0000000..f8f6cdf --- /dev/null +++ b/output/H2/TDDFT/tddft_bhhlyp_third_excitation @@ -0,0 +1,71 @@ +15.2526 +14.7414 +14.2523 +13.8706 +13.5885 +13.3307 +13.0947 +12.8782 +12.6796 +12.4977 +12.3312 +12.1790 +12.0400 +11.9130 +11.7968 +11.6906 +11.5932 +11.5040 +11.4221 +11.3470 +11.2781 +11.2146 +11.1561 +11.1021 +11.0521 +11.0061 +10.9637 +10.9249 +10.8892 +10.8563 +10.8252 +10.7951 +10.7647 +10.7329 +10.6988 +10.6616 +10.6210 +10.5766 +10.5282 +10.4757 +10.4190 +10.3581 +10.2933 +10.2248 +10.1532 +10.0794 +10.0041 +9.9283 +9.8528 +9.7785 +9.7061 +9.6362 +9.5692 +9.5054 +9.4451 +9.3885 +9.3357 +9.2866 +9.2413 +9.1997 +9.1617 +9.1273 +9.0963 +9.0686 +9.0441 +9.0227 +9.0041 +8.9884 +8.9752 +8.9646 +8.9563