Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Ag10pyrCIS.gjf Output=Ag10pyrCIS.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-21610.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 21611. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 5-Aug-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=Ag10pyrCIS.chk ---------------------------------------------------------------------- #p CIS(NStates=100)/lanl2dz Geom=AllCheck Guess=TCheck Pop=Regular nos ymm Density ---------------------------------------------------------------------- 1/29=7,30=1,38=1/1; 2/15=1,40=1/2; 3/5=6,6=3,11=9,16=1,25=1,30=1/1,2,8,3; 4/5=101/1; 5/5=2/2; 8/6=1,10=1/1,4; 9/15=1,41=100,42=3/14; 10/5=4,13=10,31=1/2; 6/22=-1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Aug 5 16:01:02 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l101.exe) ------- Ag10pyr ------- Redundant internal coordinates taken from checkpoint file: Ag10pyrCIS.chk Charge = 0 Multiplicity = 1 Ag,0,-0.0066555101,-0.0029777755,0.1981713157 Ag,0,0.0061366457,0.0036852731,7.1239620566 Ag,0,1.9874693516,-0.0009370168,4.8930573494 Ag,0,-1.9836436967,0.0005527692,4.8957881252 Ag,0,0.0010483392,-2.0123413024,4.8903795832 Ag,0,1.4005625737,-1.4021199638,2.4339368016 Ag,0,-1.4022719119,-1.4006223341,2.4355706143 Ag,0,-1.4018562203,1.4012673662,2.4358840485 Ag,0,1.4010858355,1.4000297299,2.433963416 Ag,0,0.0024238049,2.0121897393,4.8904595302 N,0,-0.0035334816,-0.0006885609,-2.2941436324 C,0,-1.1602403033,-0.0059042224,-2.9869646731 C,0,1.1543784984,0.0049585021,-2.9772245325 C,0,-1.2019043535,-0.0057631363,-4.3816869923 H,0,-2.0716123797,-0.0103550106,-2.3968780645 C,0,1.2039603773,0.0055830327,-4.3711626109 H,0,2.0614757212,0.0089601456,-2.3810694919 C,0,0.002028373,0.0001305132,-5.0877735697 H,0,-2.1582138152,-0.0100934498,-4.8961307624 H,0,2.1637440127,0.0102352829,-4.8789681361 H,0,0.0055034884,0.0003368759,-6.1744683998 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Tue Aug 5 16:01:16 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.006656 -0.002978 0.198171 2 47 0 0.006137 0.003685 7.123962 3 47 0 1.987469 -0.000937 4.893057 4 47 0 -1.983644 0.000553 4.895788 5 47 0 0.001048 -2.012341 4.890380 6 47 0 1.400563 -1.402120 2.433937 7 47 0 -1.402272 -1.400622 2.435571 8 47 0 -1.401856 1.401267 2.435884 9 47 0 1.401086 1.400030 2.433963 10 47 0 0.002424 2.012190 4.890460 11 7 0 -0.003533 -0.000689 -2.294144 12 6 0 -1.160240 -0.005904 -2.986965 13 6 0 1.154378 0.004959 -2.977225 14 6 0 -1.201904 -0.005763 -4.381687 15 1 0 -2.071612 -0.010355 -2.396878 16 6 0 1.203960 0.005583 -4.371163 17 1 0 2.061476 0.008960 -2.381069 18 6 0 0.002028 0.000131 -5.087774 19 1 0 -2.158214 -0.010093 -4.896131 20 1 0 2.163744 0.010235 -4.878968 21 1 0 0.005503 0.000337 -6.174468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.925806 0.000000 3 Ag 5.100833 2.983729 0.000000 4 Ag 5.096675 2.987306 3.971114 0.000000 5 Ag 5.104353 3.008867 2.826946 2.826796 0.000000 6 Ag 2.989399 5.090879 2.890510 4.413735 2.892252 7 Ag 2.984478 5.092810 4.414601 2.890321 2.893025 8 Ag 2.987616 5.090555 4.414907 2.889915 4.432315 9 Ag 2.991477 5.088393 2.890276 4.413107 4.431519 10 Ag 5.106716 3.003771 2.827206 2.826867 4.024531 11 N 2.492318 9.418112 7.457878 7.457611 7.460841 12 C 3.387604 10.177984 8.485449 7.925644 8.211390 13 C 3.381006 10.166240 7.914254 8.475348 8.203588 14 C 4.733258 11.568898 9.807804 9.310354 9.562671 15 H 3.316381 9.744929 8.343824 7.293205 7.836325 16 C 4.726994 11.557365 9.297295 9.799858 9.554851 17 H 3.306024 9.724714 7.274510 8.325606 7.823362 18 C 5.285953 12.211737 10.176392 10.179116 10.179076 19 H 5.530024 12.213404 10.630850 9.793481 10.219941 20 H 5.521608 12.195312 9.773622 10.618229 10.208243 21 H 6.372652 13.298431 11.243590 11.247546 11.246411 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.802835 0.000000 8 Ag 3.963904 2.801890 0.000000 9 Ag 2.802150 3.962634 2.802943 0.000000 10 Ag 4.432472 4.432486 2.893124 2.892295 0.000000 11 N 5.127401 5.127034 5.127763 5.127374 7.461249 12 C 6.155754 5.604258 5.607655 6.158206 8.214518 13 C 5.596530 6.149022 6.147012 5.593572 8.201002 14 C 7.428013 6.961378 6.964122 7.430000 9.565314 15 H 6.109810 5.072812 5.079059 6.114397 7.842041 16 C 6.951954 7.423037 7.421193 6.949322 9.552372 17 H 5.060854 6.097909 6.093950 5.055268 7.818424 18 C 7.778067 7.780416 7.780713 7.777764 10.179073 19 H 8.266349 7.500591 7.504829 8.269664 10.224252 20 H 7.487040 8.258902 8.255637 7.482790 10.203962 21 H 8.832764 8.836135 8.836370 8.832434 11.246341 11 12 13 14 15 11 N 0.000000 12 C 1.348332 0.000000 13 C 1.344393 2.314665 0.000000 14 C 2.407064 1.395344 2.743118 0.000000 15 H 2.070652 1.085735 3.277812 2.166998 0.000000 16 C 2.402517 2.739631 1.394820 2.405915 3.824582 17 H 2.066860 3.278229 1.085469 3.827837 4.133163 18 C 2.793636 2.400896 2.404652 1.395725 3.397207 19 H 3.378324 2.154271 3.828276 1.085909 2.500753 20 H 3.373207 3.824763 2.153015 3.402225 4.909118 21 H 3.880335 3.393991 3.397397 2.161466 4.310999 16 17 18 19 20 16 C 0.000000 17 H 2.166983 0.000000 18 C 1.399358 3.401125 0.000000 19 H 3.402948 4.912400 2.168750 0.000000 20 H 1.085851 2.499992 2.171800 4.322040 0.000000 21 H 2.165234 4.314739 1.086700 2.513151 2.517225 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455245 0.0525733 0.0522332 Leave Link 202 at Tue Aug 5 16:01:29 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2729522523 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Aug 5 16:01:40 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6683 LenP2D= 27554. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Leave Link 302 at Tue Aug 5 16:02:08 2008, MaxMem= 1009254400 cpu: 63.6 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Tue Aug 5 16:02:20 2008, MaxMem= 1009254400 cpu: 3.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Aug 5 16:02:32 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) SCF restart from the checkpoint file: Ag10pyrCIS.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Aug 5 16:02:46 2008, MaxMem= 1009254400 cpu: 6.0 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IEnd= 343798 IEndB= 343798 NGot=1009254400 MDV=1009019963 LenX=1009019963 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -1695.56104996321 DIIS: error= 1.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1695.56104996321 IErMin= 1 ErrMin= 1.48D-02 ErrMax= 1.48D-02 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 GapD= 0.158 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.91D-03 MaxDP=5.10D-02 OVMax= 5.63D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.26D-04 CP: 9.99D-01 E= -1695.58692987967 Delta-E= -0.025879916458 Rises=F Damp=T DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1695.58692987967 IErMin= 2 ErrMin= 1.15D-02 ErrMax= 1.15D-02 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 7.76D-02 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: -0.227D+01 0.327D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.201D+01 0.301D+01 Gap= 0.150 Goal= None Shift= 0.000 RMSDP=2.86D-03 MaxDP=5.04D-02 DE=-2.59D-02 OVMax= 2.90D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.51D-03 CP: 9.90D-01 3.00D+00 E= -1695.66876738287 Delta-E= -0.081837503206 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1695.66876738287 IErMin= 3 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 4.27D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.232D+00 0.235D+00 0.997D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.229D+00 0.232D+00 0.997D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.46D-04 MaxDP=8.76D-03 DE=-8.18D-02 OVMax= 1.49D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.74D-04 CP: 9.89D-01 3.00D+00 1.23D+00 E= -1695.67037761391 Delta-E= -0.001610231042 Rises=F Damp=F DIIS: error= 4.37D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1695.67037761391 IErMin= 4 ErrMin= 4.37D-04 ErrMax= 4.37D-04 EMaxC= 1.00D-01 BMatC= 4.02D-05 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 Coeff-Com: 0.667D-01-0.981D-01 0.581D-01 0.973D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.665D-01-0.976D-01 0.578D-01 0.973D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=3.35D-03 DE=-1.61D-03 OVMax= 5.00D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-04 CP: 9.89D-01 3.00D+00 1.30D+00 1.02D+00 E= -1695.67050784519 Delta-E= -0.000130231275 Rises=F Damp=F DIIS: error= 2.15D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1695.67050784519 IErMin= 5 ErrMin= 2.15D-04 ErrMax= 2.15D-04 EMaxC= 1.00D-01 BMatC= 6.70D-06 BMatP= 4.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03 Coeff-Com: 0.299D-01-0.330D-01-0.122D+00 0.137D+00 0.988D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.299D-01-0.329D-01-0.122D+00 0.136D+00 0.988D+00 Gap= 0.153 Goal= None Shift= 0.000 RMSDP=4.66D-05 MaxDP=1.61D-03 DE=-1.30D-04 OVMax= 2.58D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.89D-01 3.00D+00 1.32D+00 1.13D+00 1.11D+00 E= -1695.67052990096 Delta-E= -0.000022055770 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1695.67052990096 IErMin= 6 ErrMin= 1.14D-04 ErrMax= 1.14D-04 EMaxC= 1.00D-01 BMatC= 6.88D-07 BMatP= 6.70D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.197D-03 0.209D-02-0.258D-01-0.326D-01 0.161D+00 0.895D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.197D-03 0.209D-02-0.258D-01-0.325D-01 0.161D+00 0.895D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=9.66D-06 MaxDP=4.09D-04 DE=-2.21D-05 OVMax= 7.17D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.27D-06 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.16D+00 CP: 1.19D+00 E= -1695.67053230851 Delta-E= -0.000002407548 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1695.67053230851 IErMin= 7 ErrMin= 7.56D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 6.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.848D-02 0.945D-02 0.341D-01-0.379D-01-0.272D+00-0.244D-01 Coeff-Com: 0.130D+01 Coeff: -0.848D-02 0.945D-02 0.341D-01-0.379D-01-0.272D+00-0.244D-01 Coeff: 0.130D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=7.85D-06 MaxDP=3.42D-04 DE=-2.41D-06 OVMax= 8.48D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.68D-06 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.44D+00 1.59D+00 E= -1695.67053337614 Delta-E= -0.000001067631 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1695.67053337614 IErMin= 8 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D-02-0.483D-02-0.103D-01 0.205D-01 0.819D-01-0.928D-01 Coeff-Com: -0.502D+00 0.150D+01 Coeff: 0.401D-02-0.483D-02-0.103D-01 0.205D-01 0.819D-01-0.928D-01 Coeff: -0.502D+00 0.150D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=1.16D-04 DE=-1.07D-06 OVMax= 3.93D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.50D+00 1.83D+00 1.44D+00 E= -1695.67053353281 Delta-E= -0.000000156675 Rises=F Damp=F DIIS: error= 8.94D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1695.67053353281 IErMin= 9 ErrMin= 8.94D-06 ErrMax= 8.94D-06 EMaxC= 1.00D-01 BMatC= 4.04D-09 BMatP= 1.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.266D-02-0.725D-02 0.113D-01 0.574D-01-0.272D-01 Coeff-Com: -0.313D+00 0.427D+00 0.852D+00 Coeff: 0.228D-02-0.266D-02-0.725D-02 0.113D-01 0.574D-01-0.272D-01 Coeff: -0.313D+00 0.427D+00 0.852D+00 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=8.56D-07 MaxDP=2.99D-05 DE=-1.57D-07 OVMax= 1.22D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.57D+00 1.30D+00 E= -1695.67053355000 Delta-E= -0.000000017189 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1695.67053355000 IErMin=10 ErrMin= 3.14D-06 ErrMax= 3.14D-06 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 4.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-03 0.115D-02 0.233D-02-0.445D-02-0.189D-01 0.202D-01 Coeff-Com: 0.114D+00-0.327D+00-0.400D-01 0.125D+01 Coeff: -0.954D-03 0.115D-02 0.233D-02-0.445D-02-0.189D-01 0.202D-01 Coeff: 0.114D+00-0.327D+00-0.400D-01 0.125D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=2.32D-05 DE=-1.72D-08 OVMax= 7.80D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.59D+00 1.57D+00 1.37D+00 E= -1695.67053355409 Delta-E= -0.000000004085 Rises=F Damp=F DIIS: error= 6.50D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1695.67053355409 IErMin=11 ErrMin= 6.50D-07 ErrMax= 6.50D-07 EMaxC= 1.00D-01 BMatC= 6.81D-11 BMatP= 5.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-03 0.241D-03 0.613D-03-0.983D-03-0.533D-02 0.343D-02 Coeff-Com: 0.292D-01-0.416D-01-0.102D+00 0.746D-02 0.111D+01 Coeff: -0.207D-03 0.241D-03 0.613D-03-0.983D-03-0.533D-02 0.343D-02 Coeff: 0.292D-01-0.416D-01-0.102D+00 0.746D-02 0.111D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=7.01D-06 DE=-4.09D-09 OVMax= 3.25D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.47D-08 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.59D+00 1.63D+00 1.55D+00 CP: 1.47D+00 E= -1695.67053355012 Delta-E= 0.000000003970 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -1695.67053355409 IErMin=12 ErrMin= 3.04D-07 ErrMax= 3.04D-07 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 6.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.194D-03-0.381D-03 0.788D-03 0.311D-02-0.383D-02 Coeff-Com: -0.186D-01 0.542D-01 0.147D-01-0.197D+00-0.870D-01 0.123D+01 Coeff: 0.161D-03-0.194D-03-0.381D-03 0.788D-03 0.311D-02-0.383D-02 Coeff: -0.186D-01 0.542D-01 0.147D-01-0.197D+00-0.870D-01 0.123D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.85D-06 DE= 3.97D-09 OVMax= 2.13D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.54D-08 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.85D+00 1.58D+00 1.65D+00 1.61D+00 CP: 1.75D+00 1.77D+00 E= -1695.67053355132 Delta-E= -0.000000001203 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -1695.67053355409 IErMin=13 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 4.84D-12 BMatP= 1.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-04-0.375D-04-0.928D-04 0.166D-03 0.768D-03-0.663D-03 Coeff-Com: -0.423D-02 0.552D-02 0.187D-01-0.579D-02-0.191D+00 0.679D-02 Coeff-Com: 0.117D+01 Coeff: 0.320D-04-0.375D-04-0.928D-04 0.166D-03 0.768D-03-0.663D-03 Coeff: -0.423D-02 0.552D-02 0.187D-01-0.579D-02-0.191D+00 0.679D-02 Coeff: 0.117D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=6.07D-08 MaxDP=1.45D-06 DE=-1.20D-09 OVMax= 1.44D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.85D+00 1.58D+00 1.66D+00 1.63D+00 CP: 1.89D+00 2.29D+00 1.78D+00 E= -1695.67053355286 Delta-E= -0.000000001542 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -1695.67053355409 IErMin=14 ErrMin= 1.60D-07 ErrMax= 1.60D-07 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 4.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.775D-04 0.942D-04 0.180D-03-0.371D-03-0.148D-02 0.194D-02 Coeff-Com: 0.901D-02-0.280D-01-0.185D-02 0.103D+00 0.188D-01-0.648D+00 Coeff-Com: 0.253D+00 0.129D+01 Coeff: -0.775D-04 0.942D-04 0.180D-03-0.371D-03-0.148D-02 0.194D-02 Coeff: 0.901D-02-0.280D-01-0.185D-02 0.103D+00 0.188D-01-0.648D+00 Coeff: 0.253D+00 0.129D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=1.21D-06 DE=-1.54D-09 OVMax= 1.45D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.34D-08 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.58D+00 1.66D+00 1.64D+00 CP: 1.98D+00 2.77D+00 2.72D+00 2.11D+00 E= -1695.67053355606 Delta-E= -0.000000003197 Rises=F Damp=F DIIS: error= 9.47D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1695.67053355606 IErMin=15 ErrMin= 9.47D-08 ErrMax= 9.47D-08 EMaxC= 1.00D-01 BMatC= 6.93D-13 BMatP= 2.33D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-05-0.890D-05-0.605D-05 0.155D-04 0.669D-04-0.164D-03 Coeff-Com: -0.659D-03 0.502D-02-0.679D-02-0.272D-01 0.692D-01 0.157D+00 Coeff-Com: -0.440D+00-0.423D+00 0.167D+01 Coeff: 0.671D-05-0.890D-05-0.605D-05 0.155D-04 0.669D-04-0.164D-03 Coeff: -0.659D-03 0.502D-02-0.679D-02-0.272D-01 0.692D-01 0.157D+00 Coeff: -0.440D+00-0.423D+00 0.167D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=9.06D-07 DE=-3.20D-09 OVMax= 1.12D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.58D+00 1.67D+00 1.65D+00 CP: 2.03D+00 3.00D+00 3.00D+00 3.00D+00 2.06D+00 E= -1695.67053355976 Delta-E= -0.000000003703 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1695.67053355976 IErMin=16 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 6.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.302D-04-0.610D-04 0.119D-03 0.512D-03-0.648D-03 Coeff-Com: -0.302D-02 0.887D-02 0.101D-02-0.310D-01-0.138D-01 0.188D+00 Coeff-Com: -0.239D-01-0.413D+00-0.102D+00 0.139D+01 Coeff: 0.250D-04-0.302D-04-0.610D-04 0.119D-03 0.512D-03-0.648D-03 Coeff: -0.302D-02 0.887D-02 0.101D-02-0.310D-01-0.138D-01 0.188D+00 Coeff: -0.239D-01-0.413D+00-0.102D+00 0.139D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.32D-08 MaxDP=5.09D-07 DE=-3.70D-09 OVMax= 6.04D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 8.04D-09 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.58D+00 1.67D+00 1.66D+00 CP: 2.05D+00 3.00D+00 3.00D+00 3.00D+00 2.88D+00 CP: 2.06D+00 E= -1695.67053356033 Delta-E= -0.000000000571 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1695.67053356033 IErMin=17 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 4.43D-14 BMatP= 1.91D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.197D-05-0.210D-05-0.890D-05 0.153D-04 0.740D-04-0.611D-04 Coeff-Com: -0.340D-03 0.102D-03 0.192D-02 0.419D-02-0.239D-01-0.137D-01 Coeff-Com: 0.130D+00 0.574D-01-0.537D+00 0.247D+00 0.113D+01 Coeff: 0.197D-05-0.210D-05-0.890D-05 0.153D-04 0.740D-04-0.611D-04 Coeff: -0.340D-03 0.102D-03 0.192D-02 0.419D-02-0.239D-01-0.137D-01 Coeff: 0.130D+00 0.574D-01-0.537D+00 0.247D+00 0.113D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.16D-07 DE=-5.71D-10 OVMax= 2.54D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 3.98D-09 CP: 9.89D-01 3.00D+00 1.32D+00 1.14D+00 1.18D+00 CP: 1.51D+00 1.86D+00 1.58D+00 1.67D+00 1.66D+00 CP: 2.05D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.52D+00 1.42D+00 E= -1695.67053356081 Delta-E= -0.000000000477 Rises=F Damp=F DIIS: error= 1.03D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1695.67053356081 IErMin=18 ErrMin= 1.03D-08 ErrMax= 1.03D-08 EMaxC= 1.00D-01 BMatC= 5.71D-15 BMatP= 4.43D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.10D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.20D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.80D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.183D-05-0.214D-06 0.397D-04 0.268D-05-0.914D-04-0.424D-03 Coeff-Com: 0.557D-03 0.455D-02-0.688D-02-0.304D-01 0.338D-01 0.119D+00 Coeff-Com: -0.238D+00-0.209D+00 0.133D+01 Coeff: -0.183D-05-0.214D-06 0.397D-04 0.268D-05-0.914D-04-0.424D-03 Coeff: 0.557D-03 0.455D-02-0.688D-02-0.304D-01 0.338D-01 0.119D+00 Coeff: -0.238D+00-0.209D+00 0.133D+01 Gap= 0.154 Goal= None Shift= 0.000 RMSDP=2.85D-09 MaxDP=6.80D-08 DE=-4.77D-10 OVMax= 6.86D-07 SCF Done: E(RHF) = -1695.67053356 A.U. after 18 cycles Convg = 0.2848D-08 -V/T = 3.1411 S**2 = 0.0000 KE= 7.919685818031D+02 PE=-1.024243679510D+04 EE= 4.493524727488D+03 Leave Link 502 at Tue Aug 5 16:12:23 2008, MaxMem= 1009254400 cpu: 2216.0 (Enter /share/apps//g03/l801.exe) ExpMin= 2.52D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Largest valence mixing into a core orbital is 8.97D-05 Largest core mixing into a valence orbital is 4.43D-05 Range of M.O.s used for correlation: 7 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 6 NFV= 0 NROrb= 278 NOA= 110 NOB= 110 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.11791666D+02 Leave Link 801 at Tue Aug 5 16:12:42 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l804.exe) Closed-shell transformation, MDV= 1009254400 ITran=3 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 110 LenV= 1007294269 LASXX= 554368870 LTotXX= 554368870 LenRXX= 1132637275 LTotAB= 578268405 MaxLAS= 1195769740 LenRXY= 0 NonZer= 1687006145 LenScr= 2532990976 LnRSAI= 1195769740 LnScr1= 1795416064 LExtra= 0 Total= 6656814055 MaxDsk= -1 SrtSym= T ITran= 3 DoSDTr: NPSUse= 4 JobTyp=0 Pass 1: I= 1 to 110. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Begin second half transformation for I= 90. Begin second half transformation for I= 100. Begin second half transformation for I= 110. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1274310538D+00 E2= -0.2589211484D+00 alpha-beta T2 = 0.5571102672D+00 E2= -0.1099640252D+01 beta-beta T2 = 0.1274310538D+00 E2= -0.2589211484D+00 ANorm= 0.1346095232D+01 E2= -0.1617482549D+01 EUMP2= -0.16972880161097D+04 Leave Link 804 at Tue Aug 5 22:16:23 2008, MaxMem= 1009254400 cpu: 67034.8 (Enter /share/apps//g03/l914.exe) RHF ground state MDV=1009254400 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 400 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-06 SkipCon=T Conv= 1.00D-06. Max sub-space: 800 roots to seek: 400 dimension of matrix: 36960 Iteration 1 Dimension 400 NMult 400 New state 9 was old state 15 New state 10 was old state 16 New state 11 was old state 12 New state 12 was old state 14 New state 13 was old state 10 New state 14 was old state 18 New state 15 was old state 19 New state 16 was old state 20 New state 17 was old state 21 New state 18 was old state 22 New state 19 was old state 23 New state 20 was old state 24 New state 21 was old state 9 New state 22 was old state 29 New state 23 was old state 30 New state 24 was old state 17 New state 25 was old state 26 New state 26 was old state 23 New state 27 was old state 28 New state 28 was old state 33 New state 29 was old state 32 New state 30 was old state 34 New state 32 was old state 25 New state 33 was old state 38 New state 34 was old state 35 New state 35 was old state 39 New state 37 was old state 39 New state 39 was old state 42 New state 40 was old state 43 New state 41 was old state 26 New state 42 was old state 27 New state 43 was old state 47 New state 44 was old state 48 New state 45 was old state 46 New state 46 was old state 61 New state 47 was old state 41 New state 48 was old state 49 New state 49 was old state 50 New state 51 was old state 59 New state 52 was old state 50 New state 53 was old state 62 New state 54 was old state 62 New state 55 was old state 61 New state 56 was old state 64 New state 59 was old state 52 New state 60 was old state 54 New state 61 was old state 63 New state 62 was old state 65 New state 63 was old state 51 New state 64 was old state 71 New state 65 was old state 72 New state 66 was old state 73 New state 67 was old state 74 New state 68 was old state 69 New state 69 was old state 75 New state 70 was old state 68 New state 71 was old state 70 New state 72 was old state 77 New state 73 was old state 44 New state 74 was old state 78 New state 75 was old state 45 New state 76 was old state 79 New state 77 was old state 80 New state 78 was old state 84 New state 79 was old state 81 New state 80 was old state 45 New state 81 was old state 86 New state 82 was old state 89 New state 83 was old state 82 New state 84 was old state 87 New state 85 was old state 88 New state 86 was old state 76 New state 87 was old state 66 New state 88 was old state 67 New state 89 was old state 94 New state 90 was old state 91 New state 91 was old state 90 New state 92 was old state 66 New state 93 was old state 67 New state 94 was old state 103 New state 95 was old state 102 New state 96 was old state 95 New state 97 was old state 106 New state 98 was old state 104 New state 99 was old state 100 New state 100 was old state 99 Excitation Energies [eV] at current iteration: Root 1 : 0.905358983520124 Root 2 : 0.919165397483386 Root 3 : 1.287131108835109 Root 4 : 1.305160078874080 Root 5 : 1.591790980876864 Root 6 : 2.438035432331882 Root 7 : 2.446252558672835 Root 8 : 2.477474093376214 Root 9 : 2.648670213320820 Root 10 : 2.662632058628875 Root 11 : 2.687052439178085 Root 12 : 2.687124782599622 Root 13 : 2.695634909848604 Root 14 : 3.005556616022727 Root 15 : 3.008029086019280 Root 16 : 3.126857742590738 Root 17 : 3.278003429018609 Root 18 : 3.279150546387704 Root 19 : 3.279610340160404 Root 20 : 3.296555753025844 Root 21 : 3.559734530950058 Root 22 : 3.627620136871395 Root 23 : 3.695656177403173 Root 24 : 3.761320767504541 Root 25 : 3.767449963885872 Root 26 : 3.806974034685347 Root 27 : 3.927577606108383 Root 28 : 4.049905084209743 Root 29 : 4.061818443957046 Root 30 : 4.091535685934216 Root 31 : 4.155319308844122 Root 32 : 4.259337675235709 Root 33 : 4.274762307932491 Root 34 : 4.300147108908323 Root 35 : 4.309364357783366 Root 36 : 4.322593895351299 Root 37 : 4.416236569717456 Root 38 : 4.433908858645030 Root 39 : 4.478762365535494 Root 40 : 4.511620187350696 Root 41 : 4.600830811656521 Root 42 : 4.607071732647865 Root 43 : 4.625507821080644 Root 44 : 4.631315438024673 Root 45 : 4.643118280423503 Root 46 : 4.731569779427826 Root 47 : 4.765975297925583 Root 48 : 4.777755865569125 Root 49 : 4.789690652225993 Root 50 : 4.790231128954077 Root 51 : 4.795298460641433 Root 52 : 4.811676143664021 Root 53 : 4.907600229294697 Root 54 : 4.915710275462915 Root 55 : 4.959396737941268 Root 56 : 5.007802692321017 Root 57 : 5.014013959487552 Root 58 : 5.038555390638495 Root 59 : 5.058162369108322 Root 60 : 5.071700629550102 Root 61 : 5.111146052222347 Root 62 : 5.124352138319462 Root 63 : 5.141833362283180 Root 64 : 5.260379738563063 Root 65 : 5.313963762851578 Root 66 : 5.320585509813034 Root 67 : 5.340246384871294 Root 68 : 5.392282195112682 Root 69 : 5.402260956405428 Root 70 : 5.510844632209356 Root 71 : 5.524526808785803 Root 72 : 5.574902697789199 Root 73 : 5.668402851174268 Root 74 : 5.693169155838861 Root 75 : 5.699925162505020 Root 76 : 5.717057568256596 Root 77 : 5.727201085206299 Root 78 : 5.767568077656763 Root 79 : 5.772215786267227 Root 80 : 5.810934273338083 Root 81 : 5.849065987494322 Root 82 : 5.858566927363833 Root 83 : 5.893337970665534 Root 84 : 5.961158050161498 Root 85 : 5.972844249128630 Root 86 : 6.044706225016558 Root 87 : 6.063673407354841 Root 88 : 6.073503753075324 Root 89 : 6.075516098745946 Root 90 : 6.113502195895239 Root 91 : 6.132623263300691 Root 92 : 6.133814311414628 Root 93 : 6.156672299631697 Root 94 : 6.198044259234605 Root 95 : 6.198562179649693 Root 96 : 6.248283708285830 Root 97 : 6.323434161798502 Root 98 : 6.330030487836102 Root 99 : 6.330443578715379 Root 100 : 6.331350573213337 Root 101 : 6.334667325211031 Root 102 : 6.363122459509171 Root 103 : 6.423850129210303 Root 104 : 6.430815146397479 Root 105 : 6.460247853318068 Root 106 : 6.466001159985513 Root 107 : 6.472441559546705 Root 108 : 6.501878871273932 Root 109 : 6.512934936295966 Root 110 : 6.517177714935771 Root 111 : 6.521152571318219 Root 112 : 6.538198796280299 Root 113 : 6.540932723250442 Root 114 : 6.543295705941269 Root 115 : 6.626607915556510 Root 116 : 6.645575027665519 Root 117 : 6.661199105685605 Root 118 : 6.663837864434303 Root 119 : 6.679303027979882 Root 120 : 6.699950568736315 Root 121 : 6.713770289675271 Root 122 : 6.811544874138694 Root 123 : 6.832870192843653 Root 124 : 6.855208623359307 Root 125 : 6.866986244555783 Root 126 : 6.889538136456751 Root 127 : 6.893121613030762 Root 128 : 6.955663305110838 Root 129 : 6.966607051190176 Root 130 : 7.066155425597968 Root 131 : 7.067642313466656 Root 132 : 7.068018659495161 Root 133 : 7.090994427746281 Root 134 : 7.117800303611253 Root 135 : 7.138851938513011 Root 136 : 7.150401286835958 Root 137 : 7.195904733304776 Root 138 : 7.204752789796090 Root 139 : 7.230986505988255 Root 140 : 7.329992324413086 Root 141 : 7.338786825446067 Root 142 : 7.356550583937139 Root 143 : 7.371207910164750 Root 144 : 7.387255995910613 Root 145 : 7.388452069082963 Root 146 : 7.463310163150945 Root 147 : 7.555685354725020 Root 148 : 7.573215552436172 Root 149 : 7.574741262379129 Root 150 : 7.593092383546002 Root 151 : 7.599970570671223 Root 152 : 7.622569784028667 Root 153 : 7.628794079036916 Root 154 : 7.663921835943209 Root 155 : 7.690792571570345 Root 156 : 7.696241006997064 Root 157 : 7.720337857607086 Root 158 : 7.735210986682190 Root 159 : 7.740533747463729 Root 160 : 7.742711325294480 Root 161 : 7.761684119275180 Root 162 : 7.774233297857219 Root 163 : 7.785714483644001 Root 164 : 7.802425807779135 Root 165 : 7.802824957588590 Root 166 : 7.854506734229886 Root 167 : 7.879643857756994 Root 168 : 7.894673335751084 Root 169 : 7.908236363896828 Root 170 : 7.927919230658623 Root 171 : 7.975802172007461 Root 172 : 8.000564760795788 Root 173 : 8.066174282648682 Root 174 : 8.078434104795358 Root 175 : 8.093870622785687 Root 176 : 8.163888735851652 Root 177 : 8.166003014149885 Root 178 : 8.182931622827386 Root 179 : 8.203610848568944 Root 180 : 8.224852283558143 Root 181 : 8.228922055343347 Root 182 : 8.231942481856100 Root 183 : 8.237641909089826 Root 184 : 8.270090423056121 Root 185 : 8.273669876027906 Root 186 : 8.294467683317565 Root 187 : 8.326561074803983 Root 188 : 8.427604725571292 Root 189 : 8.429866778079813 Root 190 : 8.494664205538292 Root 191 : 8.517515093829463 Root 192 : 8.530162589700881 Root 193 : 8.566356319800684 Root 194 : 8.585672182270406 Root 195 : 8.668733894818446 Root 196 : 8.703816765494921 Root 197 : 8.718412249522768 Root 198 : 8.732344509011321 Root 199 : 8.752147210787653 Root 200 : 8.756850320277900 Root 201 : 8.762537060954774 Root 202 : 8.763180609022594 Root 203 : 8.790114942351115 Root 204 : 8.815796561929702 Root 205 : 8.815853018735766 Root 206 : 8.828507783377754 Root 207 : 8.834725497417020 Root 208 : 8.856425117331339 Root 209 : 8.865897130291247 Root 210 : 8.903751725814510 Root 211 : 8.942497957322841 Root 212 : 8.951608773354476 Root 213 : 8.953230327156657 Root 214 : 8.953596965845913 Root 215 : 8.963788884940373 Root 216 : 8.975048652954639 Root 217 : 8.976258484363301 Root 218 : 8.986105371431675 Root 219 : 9.012373274305867 Root 220 : 9.032988063478038 Root 221 : 9.036807553564190 Root 222 : 9.050589280098315 Root 223 : 9.064646438975334 Root 224 : 9.072391864855668 Root 225 : 9.074531030679539 Root 226 : 9.081407771946155 Root 227 : 9.111226669633071 Root 228 : 9.114299795013407 Root 229 : 9.116199768199838 Root 230 : 9.119028447412179 Root 231 : 9.119198946800596 Root 232 : 9.122372631037569 Root 233 : 9.125185669562477 Root 234 : 9.134719979057619 Root 235 : 9.152143195449087 Root 236 : 9.162894334677743 Root 237 : 9.166262176478561 Root 238 : 9.173698800201443 Root 239 : 9.192368773696611 Root 240 : 9.193097620592146 Root 241 : 9.195509536891340 Root 242 : 9.207585436429280 Root 243 : 9.227046420980747 Root 244 : 9.230665378251651 Root 245 : 9.232153197999649 Root 246 : 9.235332032456922 Root 247 : 9.251459333419531 Root 248 : 9.255674227212063 Root 249 : 9.260480619838217 Root 250 : 9.278977028080172 Root 251 : 9.281618803125582 Root 252 : 9.282549868036519 Root 253 : 9.297886478474913 Root 254 : 9.299614880272717 Root 255 : 9.304334685809026 Root 256 : 9.307267660389225 Root 257 : 9.317967564842455 Root 258 : 9.338971698406809 Root 259 : 9.344135455969630 Root 260 : 9.359620381254816 Root 261 : 9.368264486825527 Root 262 : 9.376263450086270 Root 263 : 9.377557337483179 Root 264 : 9.400997792252557 Root 265 : 9.401431621928552 Root 266 : 9.410858038417423 Root 267 : 9.414889279865237 Root 268 : 9.419231796953309 Root 269 : 9.434357982331454 Root 270 : 9.451021377359874 Root 271 : 9.451643315424430 Root 272 : 9.459419021680789 Root 273 : 9.469323679798469 Root 274 : 9.471587984433556 Root 275 : 9.483522539535631 Root 276 : 9.485031483219027 Root 277 : 9.520236576434760 Root 278 : 9.525316789942311 Root 279 : 9.539510857678025 Root 280 : 9.547989595442747 Root 281 : 9.549432724369352 Root 282 : 9.555397656060830 Root 283 : 9.565431222749824 Root 284 : 9.566172059381360 Root 285 : 9.568062250234288 Root 286 : 9.582856099404308 Root 287 : 9.588027214500409 Root 288 : 9.588954431775395 Root 289 : 9.595592712092179 Root 290 : 9.599185494943292 Root 291 : 9.617957960041052 Root 292 : 9.624089201223187 Root 293 : 9.630814844460341 Root 294 : 9.638416319473464 Root 295 : 9.639197132089027 Root 296 : 9.655872399288096 Root 297 : 9.678677087697444 Root 298 : 9.701690474442405 Root 299 : 9.703608228580240 Root 300 : 9.711600413467730 Root 301 : 9.714575211917353 Root 302 : 9.730965986006911 Root 303 : 9.742776667347417 Root 304 : 9.743677643712383 Root 305 : 9.762205157467672 Root 306 : 9.763514581180299 Root 307 : 9.775675277859390 Root 308 : 9.798018368044566 Root 309 : 9.808333455661405 Root 310 : 9.813686231121508 Root 311 : 9.816040536277681 Root 312 : 9.816631739348857 Root 313 : 9.823953683341365 Root 314 : 9.831853924890071 Root 315 : 9.859439038968519 Root 316 : 9.860855475449952 Root 317 : 9.870289451698124 Root 318 : 9.874959018911994 Root 319 : 9.918736756976934 Root 320 : 9.935304076558086 Root 321 : 9.937648540086480 Root 322 : 9.940267963007223 Root 323 : 9.955199692188366 Root 324 : 9.967801808116405 Root 325 : 9.972249349354035 Root 326 : 10.024414990053400 Root 327 : 10.026374020647790 Root 328 : 10.041460908453300 Root 329 : 10.055507645058800 Root 330 : 10.059568711840360 Root 331 : 10.066302799441130 Root 332 : 10.067200122827430 Root 333 : 10.074685348835690 Root 334 : 10.090858257502680 Root 335 : 10.102892504869240 Root 336 : 10.116462392461620 Root 337 : 10.124913873629300 Root 338 : 10.127488322329030 Root 339 : 10.154244707492430 Root 340 : 10.159028592891910 Root 341 : 10.167894673737500 Root 342 : 10.172547332400530 Root 343 : 10.191261087229360 Root 344 : 10.195552054355310 Root 345 : 10.198766149541740 Root 346 : 10.214808635805070 Root 347 : 10.216757100362480 Root 348 : 10.235385541397770 Root 349 : 10.243238222615640 Root 350 : 10.244170995172270 Root 351 : 10.245061742646790 Root 352 : 10.247328873916100 Root 353 : 10.268217671635080 Root 354 : 10.285139617346020 Root 355 : 10.286828387704630 Root 356 : 10.315061520957070 Root 357 : 10.316164831210520 Root 358 : 10.325337176878300 Root 359 : 10.331160294542120 Root 360 : 10.351906812953770 Root 361 : 10.353348782919650 Root 362 : 10.355267137060270 Root 363 : 10.361693252653100 Root 364 : 10.405379581135140 Root 365 : 10.412084352266710 Root 366 : 10.421877945954130 Root 367 : 10.465321085342570 Root 368 : 10.468406198167020 Root 369 : 10.485767258293850 Root 370 : 10.485960572218530 Root 371 : 10.500681793870500 Root 372 : 10.525939146440420 Root 373 : 10.578475411106020 Root 374 : 10.588995351436860 Root 375 : 10.591100979961950 Root 376 : 10.595136800067780 Root 377 : 10.603425519302940 Root 378 : 10.680349796630440 Root 379 : 10.683639946559600 Root 380 : 10.692653197255590 Root 381 : 10.693705648686020 Root 382 : 10.710108526271110 Root 383 : 10.719556752931950 Root 384 : 10.732029407042360 Root 385 : 10.797472252345580 Root 386 : 10.841464077804970 Root 387 : 10.981137310702320 Root 388 : 10.981377074193470 Root 389 : 10.999554593537930 Root 390 : 11.011097710131030 Root 391 : 11.014910750246250 Root 392 : 11.032066732767300 Root 393 : 11.085996714141250 Root 394 : 11.109015931670010 Root 395 : 11.119342105534100 Root 396 : 11.128134890387180 Root 397 : 11.147933182183060 Root 398 : 11.163162065957880 Root 399 : 11.274153568170250 Root 400 : 11.547176600196220 Iteration 2 Dimension 800 NMult 800 Root 1 not converged, maximum delta is 0.005931202324369 Root 2 not converged, maximum delta is 0.007264073995138 Root 3 not converged, maximum delta is 0.007835844156593 Root 4 not converged, maximum delta is 0.008241917082138 Root 5 not converged, maximum delta is 0.006098638293921 Root 6 not converged, maximum delta is 0.012362064689873 Root 7 not converged, maximum delta is 0.027195488914531 Root 8 not converged, maximum delta is 0.026735681941974 Root 9 not converged, maximum delta is 0.033102182057367 Root 10 not converged, maximum delta is 0.041167610568567 Root 11 not converged, maximum delta is 0.078439404121357 Root 12 not converged, maximum delta is 0.079251256129097 Root 13 not converged, maximum delta is 0.031212619010363 Root 14 not converged, maximum delta is 0.017373640857986 Root 15 not converged, maximum delta is 0.015686334145438 Root 16 not converged, maximum delta is 0.060821248797565 New state 17 was old state 18 Root 17 not converged, maximum delta is 0.076646657099264 New state 18 was old state 19 Root 18 not converged, maximum delta is 0.053391615307697 New state 19 was old state 17 Root 19 not converged, maximum delta is 0.082601353609833 Root 20 not converged, maximum delta is 0.015340478691556 Root 21 not converged, maximum delta is 0.072361829692717 Root 22 not converged, maximum delta is 0.076774693650040 Root 23 not converged, maximum delta is 0.055505443955183 Root 24 not converged, maximum delta is 0.073297639916890 Root 25 not converged, maximum delta is 0.081845461246457 Root 26 not converged, maximum delta is 0.056278547182826 Root 27 not converged, maximum delta is 0.039770433975996 Root 28 not converged, maximum delta is 0.040010558207703 Root 29 not converged, maximum delta is 0.053103552370953 Root 30 not converged, maximum delta is 0.017943392097823 Root 31 not converged, maximum delta is 0.013704100901050 Root 32 not converged, maximum delta is 0.044695050309783 Root 33 not converged, maximum delta is 0.010855989888107 Root 34 not converged, maximum delta is 0.077335447860656 Root 35 not converged, maximum delta is 0.076634009218269 Root 36 not converged, maximum delta is 0.073617270702107 Root 37 not converged, maximum delta is 0.006332250082420 Root 38 not converged, maximum delta is 0.024336251023742 New state 39 was old state 41 Root 39 not converged, maximum delta is 0.159588432549433 New state 40 was old state 39 Root 40 not converged, maximum delta is 0.086157368170743 New state 41 was old state 40 Root 41 not converged, maximum delta is 0.229454734504446 Root 42 not converged, maximum delta is 0.312504909078730 Root 43 not converged, maximum delta is 0.100071809861044 Root 44 not converged, maximum delta is 0.068281978230431 Root 45 not converged, maximum delta is 0.116033834983260 New state 46 was old state 47 Root 46 not converged, maximum delta is 0.097507702191852 New state 47 was old state 46 Root 47 not converged, maximum delta is 0.213336807265645 Root 48 not converged, maximum delta is 0.097673236816323 Root 49 not converged, maximum delta is 0.333272037093767 Root 50 not converged, maximum delta is 0.261778208972088 Root 51 not converged, maximum delta is 0.101069202886148 Root 52 not converged, maximum delta is 0.075442138953018 Root 53 not converged, maximum delta is 0.228697077190937 Root 54 not converged, maximum delta is 0.277799431082571 New state 55 was old state 57 Root 55 not converged, maximum delta is 0.145490121439541 New state 56 was old state 55 Root 56 not converged, maximum delta is 0.081904943974564 New state 57 was old state 56 Root 57 not converged, maximum delta is 0.131155252808182 New state 58 was old state 59 Root 58 not converged, maximum delta is 0.057496559908657 New state 59 was old state 58 Root 59 not converged, maximum delta is 0.030446982342549 Root 60 not converged, maximum delta is 0.048185921648025 Root 61 not converged, maximum delta is 0.052245954578452 New state 62 was old state 63 Root 62 not converged, maximum delta is 0.157416341145300 New state 63 was old state 62 Root 63 not converged, maximum delta is 0.047655356637173 New state 64 was old state 65 Root 64 not converged, maximum delta is 0.213307595290220 New state 65 was old state 64 Root 65 not converged, maximum delta is 0.075698709019302 Root 66 not converged, maximum delta is 0.304907497088152 Root 67 not converged, maximum delta is 0.048557700367139 Root 68 not converged, maximum delta is 0.044857388942086 Root 69 not converged, maximum delta is 0.040442970926122 Root 70 not converged, maximum delta is 0.017041266335970 Root 71 not converged, maximum delta is 0.017669991805450 Root 72 not converged, maximum delta is 0.130811719253782 New state 73 was old state 75 Root 73 not converged, maximum delta is 0.336830784223203 New state 74 was old state 73 Root 74 not converged, maximum delta is 0.077399420869340 New state 75 was old state 74 Root 75 not converged, maximum delta is 0.035987352187924 Root 76 not converged, maximum delta is 0.037030530680242 Root 77 not converged, maximum delta is 0.252434838717126 New state 78 was old state 79 Root 78 not converged, maximum delta is 0.155045151568619 New state 79 was old state 80 Root 79 not converged, maximum delta is 0.164372102526255 New state 80 was old state 78 Root 80 not converged, maximum delta is 0.108405776021602 Root 81 not converged, maximum delta is 0.053825824834325 Root 82 not converged, maximum delta is 0.054575877392347 Root 83 not converged, maximum delta is 0.021289941669927 New state 84 was old state 86 Root 84 not converged, maximum delta is 0.135057564831854 New state 85 was old state 84 Root 85 not converged, maximum delta is 0.030934837375008 New state 86 was old state 85 Root 86 not converged, maximum delta is 0.035993763532501 New state 87 was old state 89 Root 87 not converged, maximum delta is 0.035889602563685 New state 88 was old state 87 Root 88 not converged, maximum delta is 0.104759284916552 New state 89 was old state 88 Root 89 not converged, maximum delta is 0.077382495622542 Root 90 not converged, maximum delta is 0.062420536856155 Root 91 not converged, maximum delta is 0.064050566563540 Root 92 not converged, maximum delta is 0.079492908535240 Root 93 not converged, maximum delta is 0.109901306809308 New state 94 was old state 96 Root 94 not converged, maximum delta is 0.151912505220821 New state 95 was old state 94 Root 95 not converged, maximum delta is 0.206503721428405 New state 96 was old state 95 Root 96 not converged, maximum delta is 0.208659658113320 New state 97 was old state 99 Root 97 not converged, maximum delta is 0.241432567961373 New state 98 was old state 100 Root 98 not converged, maximum delta is 0.133531034435353 New state 99 was old state 97 Root 99 not converged, maximum delta is 0.275962049850008 New state 100 was old state 98 Root 100 not converged, maximum delta is 0.391928770283809 Excitation Energies [eV] at current iteration: Root 1 : 0.864910775688457 Change is -0.040448207831666 Root 2 : 0.880397171871720 Change is -0.038768225611666 Root 3 : 1.262805193256117 Change is -0.024325915578992 Root 4 : 1.279164723158979 Change is -0.025995355715101 Root 5 : 1.570312615216116 Change is -0.021478365660748 Root 6 : 2.398851241398780 Change is -0.039184190933101 Root 7 : 2.404619469007755 Change is -0.041633089665081 Root 8 : 2.460347050999448 Change is -0.017127042376766 Root 9 : 2.609435071005976 Change is -0.039235142314843 Root 10 : 2.624491357364282 Change is -0.038140701264593 Root 11 : 2.635143404372721 Change is -0.051909034805363 Root 12 : 2.635545827850569 Change is -0.051578954749053 Root 13 : 2.639704888346410 Change is -0.055930021502194 Root 14 : 2.960881882296952 Change is -0.044674733725775 Root 15 : 2.963247192102498 Change is -0.044781893916782 Root 16 : 3.076132775875148 Change is -0.050724966715590 Root 17 : 3.252563232308116 Change is -0.026587314079588 Root 18 : 3.253249697371986 Change is -0.026360642788418 Root 19 : 3.255653606376007 Change is -0.022349822642602 Root 20 : 3.273776558237011 Change is -0.022779194788833 Root 21 : 3.444796343574097 Change is -0.114938187375962 Root 22 : 3.597332369035005 Change is -0.030287767836391 Root 23 : 3.681597853788209 Change is -0.014058323614964 Root 24 : 3.714411323483025 Change is -0.046909444021516 Root 25 : 3.722769770364296 Change is -0.044680193521576 Root 26 : 3.771423282147500 Change is -0.035550752537847 Root 27 : 3.874167949943023 Change is -0.053409656165360 Root 28 : 4.032595366532947 Change is -0.017309717676796 Root 29 : 4.035706190127518 Change is -0.026112253829528 Root 30 : 4.071787044679431 Change is -0.019748641254784 Root 31 : 4.129272240723520 Change is -0.026047068120603 Root 32 : 4.234991415990172 Change is -0.024346259245538 Root 33 : 4.249703379004227 Change is -0.025058928928264 Root 34 : 4.265723816701371 Change is -0.034423292206952 Root 35 : 4.268425864988676 Change is -0.040938492794690 Root 36 : 4.291084498126851 Change is -0.031509397224449 Root 37 : 4.405805510941866 Change is -0.010431058775590 Root 38 : 4.411420618491945 Change is -0.022488240153086 Root 39 : 4.454293122349115 Change is -0.146537689307407 Root 40 : 4.460529386745836 Change is -0.018232978789657 Root 41 : 4.460956141468104 Change is -0.050664045882591 Root 42 : 4.461965207746489 Change is -0.145106524901376 Root 43 : 4.585587037916212 Change is -0.039920783164433 Root 44 : 4.586400527271308 Change is -0.044914910753366 Root 45 : 4.588179493481939 Change is -0.054938786941565 Root 46 : 4.668291627770564 Change is -0.097683670155020 Root 47 : 4.710662061517346 Change is -0.020907717910480 Root 48 : 4.741324098710058 Change is -0.036431766859067 Root 49 : 4.749706190122996 Change is -0.039984462102997 Root 50 : 4.754280304113205 Change is -0.035950824840872 Root 51 : 4.758643220313107 Change is -0.036655240328327 Root 52 : 4.770716014636411 Change is -0.040960129027610 Root 53 : 4.879967514164774 Change is -0.027632715129923 Root 54 : 4.902618177319660 Change is -0.013092098143256 Root 55 : 4.914690560365818 Change is -0.099323399121734 Root 56 : 4.935526468906422 Change is -0.023870269034846 Root 57 : 4.965277940394244 Change is -0.042524751926774 Root 58 : 5.015569711390357 Change is -0.042592657717964 Root 59 : 5.018773590206401 Change is -0.019781800432093 Root 60 : 5.029659575309178 Change is -0.042041054240924 Root 61 : 5.064566312610589 Change is -0.046579739611758 Root 62 : 5.071986175062636 Change is -0.069847187220544 Root 63 : 5.078534504310594 Change is -0.045817634008868 Root 64 : 5.195075739970808 Change is -0.118888022880770 Root 65 : 5.234048365053603 Change is -0.026331373509460 Root 66 : 5.266695591433291 Change is -0.053889918379744 Root 67 : 5.285628176316102 Change is -0.054618208555193 Root 68 : 5.328464424092513 Change is -0.063817771020169 Root 69 : 5.345331856823589 Change is -0.056929099581839 Root 70 : 5.484190995360112 Change is -0.026653636849243 Root 71 : 5.497890159084029 Change is -0.026636649701773 Root 72 : 5.534967412039546 Change is -0.039935285749653 Root 73 : 5.625087926132925 Change is -0.074837236372096 Root 74 : 5.639931545350908 Change is -0.028471305823360 Root 75 : 5.640710089152784 Change is -0.052459066686077 Root 76 : 5.669721080552820 Change is -0.047336487703777 Root 77 : 5.675896998947844 Change is -0.051304086258455 Root 78 : 5.740173079216020 Change is -0.032042707051207 Root 79 : 5.755444416281323 Change is -0.055489857056761 Root 80 : 5.763290834397879 Change is -0.004277243258884 Root 81 : 5.788276058434004 Change is -0.060789929060318 Root 82 : 5.794001387688881 Change is -0.064565539674952 Root 83 : 5.878310383506462 Change is -0.015027587159072 Root 84 : 5.901051393521769 Change is -0.143654831494789 Root 85 : 5.943315728054289 Change is -0.017842322107209 Root 86 : 5.951662395438542 Change is -0.021181853690088 Root 87 : 6.026777886951092 Change is -0.048738211794854 Root 88 : 6.027386951363760 Change is -0.036286455991081 Root 89 : 6.036818202436243 Change is -0.036685550639082 Root 90 : 6.067618335169641 Change is -0.045883860725598 Root 91 : 6.074242238834923 Change is -0.058381024465768 Root 92 : 6.108429754417035 Change is -0.025384556997593 Root 93 : 6.132236103115634 Change is -0.024436196516062 Root 94 : 6.133862293214952 Change is -0.114421415070877 Root 95 : 6.160719114214105 Change is -0.037325145020499 Root 96 : 6.162785373359097 Change is -0.035776806290597 Root 97 : 6.227659574619571 Change is -0.102784004095808 Root 98 : 6.228703789553190 Change is -0.102646783660147 Root 99 : 6.280931363555813 Change is -0.042502798242689 Root 100 : 6.301799909789583 Change is -0.028230578046519 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 New state 40 was old state 42 New state 42 was old state 40 New state 74 was old state 75 New state 75 was old state 74 New state 87 was old state 88 New state 88 was old state 87 New state 93 was old state 94 New state 94 was old state 93 Excitation Energies [eV] at current iteration: Root 1 : 0.864256501098129 Root 2 : 0.879695432323882 Root 3 : 1.262110463878937 Root 4 : 1.278544732187411 Root 5 : 1.569845915019630 Root 6 : 2.397484575534014 Root 7 : 2.403270751207543 Root 8 : 2.459751298798155 Root 9 : 2.608543352148643 Root 10 : 2.623611622581925 Root 11 : 2.633533444189648 Root 12 : 2.634030106253396 Root 13 : 2.637411656253373 Root 14 : 2.958488810304136 Root 15 : 2.960844371913017 Root 16 : 3.074079659013226 Root 17 : 3.251845722890778 Root 18 : 3.252279859340332 Root 19 : 3.255068140286288 Root 20 : 3.273183242853319 Root 21 : 3.439271567065890 Root 22 : 3.591326921305105 Root 23 : 3.681258104746951 Root 24 : 3.711163803586590 Root 25 : 3.721259674288519 Root 26 : 3.767510233402399 Root 27 : 3.872143735810710 Root 28 : 4.032259239733255 Root 29 : 4.034708260968876 Root 30 : 4.071040419581632 Root 31 : 4.128407889772005 Root 32 : 4.232929524139629 Root 33 : 4.248789696040251 Root 34 : 4.263950263897632 Root 35 : 4.267386969501819 Root 36 : 4.289446946074335 Root 37 : 4.405508586267897 Root 38 : 4.410909203370092 Root 39 : 4.446437857912318 Root 40 : 4.453573418892415 Root 41 : 4.458888104439435 Root 42 : 4.460126764276642 Root 43 : 4.583681636746369 Root 44 : 4.584365927950795 Root 45 : 4.586008579017007 Root 46 : 4.665540357754444 Root 47 : 4.709908977669314 Root 48 : 4.740203635086887 Root 49 : 4.748889374576499 Root 50 : 4.753217350130210 Root 51 : 4.757738447862447 Root 52 : 4.769550659389805 Root 53 : 4.879739275838095 Root 54 : 4.902353432521321 Root 55 : 4.911932709178440 Root 56 : 4.934841712684514 Root 57 : 4.963833326328984 Root 58 : 5.013901678669285 Root 59 : 5.017934720371446 Root 60 : 5.028114215417790 Root 61 : 5.062700980727836 Root 62 : 5.068915211763304 Root 63 : 5.076790476696686 Root 64 : 5.190255933952054 Root 65 : 5.233495924096035 Root 66 : 5.263851434213363 Root 67 : 5.283038303937944 Root 68 : 5.325986572598858 Root 69 : 5.342925830948834 Root 70 : 5.483588362372507 Root 71 : 5.497278412825037 Root 72 : 5.532522051526686 Root 73 : 5.621294692728942 Root 74 : 5.638367934099114 Root 75 : 5.638981212316198 Root 76 : 5.667536538692919 Root 77 : 5.674264048031946 Root 78 : 5.739431043912747 Root 79 : 5.752401317665517 Root 80 : 5.763166858538615 Root 81 : 5.786122089446796 Root 82 : 5.791500054813191 Root 83 : 5.877752162954956 Root 84 : 5.891736239244651 Root 85 : 5.942737129287617 Root 86 : 5.951018075666583 Root 87 : 6.024754823279415 Root 88 : 6.025379187786733 Root 89 : 6.034009347951106 Root 90 : 6.065951075273442 Root 91 : 6.072209145080307 Root 92 : 6.107537002491601 Root 93 : 6.127969944847497 Root 94 : 6.131038484917117 Root 95 : 6.157916734929507 Root 96 : 6.160175966689429 Root 97 : 6.219269243353913 Root 98 : 6.221461278940137 Root 99 : 6.278866786024492 Root 100 : 6.299029463188865 Iteration 2 Dimension 300 NMult 1100 Root 1 not converged, maximum delta is 0.000118970846832 Root 2 not converged, maximum delta is 0.000261397459654 Root 3 not converged, maximum delta is 0.000331719722823 Root 4 not converged, maximum delta is 0.000384699816806 Root 5 not converged, maximum delta is 0.000209532238736 Root 6 not converged, maximum delta is 0.000479730120974 Root 7 not converged, maximum delta is 0.000451766656242 Root 8 not converged, maximum delta is 0.000497239388220 Root 9 not converged, maximum delta is 0.000248109013660 Root 10 not converged, maximum delta is 0.000668207062409 Root 11 not converged, maximum delta is 0.000661578704017 Root 12 not converged, maximum delta is 0.000406291525478 Root 13 not converged, maximum delta is 0.000694398134238 Root 14 not converged, maximum delta is 0.000687081961207 Root 15 not converged, maximum delta is 0.000672188666432 Root 16 not converged, maximum delta is 0.000671576140145 Root 17 not converged, maximum delta is 0.005741433349162 Root 18 not converged, maximum delta is 0.005998475137928 Root 19 not converged, maximum delta is 0.001067237154393 Root 20 not converged, maximum delta is 0.000404607481643 Root 21 not converged, maximum delta is 0.000783046690170 Root 22 not converged, maximum delta is 0.010706095509686 Root 23 not converged, maximum delta is 0.000270253384093 Root 24 not converged, maximum delta is 0.009199850359282 Root 25 not converged, maximum delta is 0.000499037169505 Root 26 not converged, maximum delta is 0.010271910674694 Root 27 not converged, maximum delta is 0.000512609342235 Root 28 not converged, maximum delta is 0.002483680869455 Root 29 not converged, maximum delta is 0.003351833901803 Root 30 not converged, maximum delta is 0.002809475632350 Root 31 not converged, maximum delta is 0.000418035800724 Root 32 not converged, maximum delta is 0.004755195978554 Root 33 not converged, maximum delta is 0.000611974811827 Root 34 not converged, maximum delta is 0.000813391944274 Root 35 not converged, maximum delta is 0.001482211560738 Root 36 not converged, maximum delta is 0.001961662921358 Root 37 not converged, maximum delta is 0.000158187547342 Root 38 not converged, maximum delta is 0.000422625842372 Root 39 not converged, maximum delta is 0.002141944019568 Root 40 not converged, maximum delta is 0.005997487122614 Root 41 not converged, maximum delta is 0.004659200226675 Root 42 not converged, maximum delta is 0.001163076149463 Root 43 not converged, maximum delta is 0.000933211999865 Root 44 not converged, maximum delta is 0.001800862150439 Root 45 not converged, maximum delta is 0.004005318705719 Root 46 not converged, maximum delta is 0.000847979633178 Root 47 not converged, maximum delta is 0.000511672030629 Root 48 not converged, maximum delta is 0.000659331457630 Root 49 not converged, maximum delta is 0.002107806854048 Root 50 not converged, maximum delta is 0.000837519564620 Root 51 not converged, maximum delta is 0.000753614297000 Root 52 not converged, maximum delta is 0.001402563872003 Root 53 not converged, maximum delta is 0.000187751886310 Root 54 not converged, maximum delta is 0.000258918130913 Root 55 not converged, maximum delta is 0.000825537295494 Root 56 not converged, maximum delta is 0.000437711462885 Root 57 not converged, maximum delta is 0.000605171093510 Root 58 not converged, maximum delta is 0.000886099107049 Root 59 not converged, maximum delta is 0.003445335443407 Root 60 not converged, maximum delta is 0.001791285583391 Root 61 not converged, maximum delta is 0.001894616369010 Root 62 not converged, maximum delta is 0.000790820886332 Root 63 not converged, maximum delta is 0.001561727894555 Root 64 not converged, maximum delta is 0.001580410777255 Root 65 not converged, maximum delta is 0.000911890094804 Root 66 not converged, maximum delta is 0.001337361164116 Root 67 not converged, maximum delta is 0.001134993390691 Root 68 not converged, maximum delta is 0.001245305744168 Root 69 not converged, maximum delta is 0.005372824743093 Root 70 not converged, maximum delta is 0.000492490423108 Root 71 not converged, maximum delta is 0.001990319573711 Root 72 not converged, maximum delta is 0.001023844126700 Root 73 not converged, maximum delta is 0.001231588121679 Root 74 not converged, maximum delta is 0.001119615544862 Root 75 not converged, maximum delta is 0.001334834755516 Root 76 not converged, maximum delta is 0.003802457676223 Root 77 not converged, maximum delta is 0.001450079329293 Root 78 not converged, maximum delta is 0.000697616919944 Root 79 not converged, maximum delta is 0.002083364507828 Root 80 not converged, maximum delta is 0.000269460674313 Root 81 not converged, maximum delta is 0.001409217095089 Root 82 not converged, maximum delta is 0.002021481931697 Root 83 not converged, maximum delta is 0.001077585237649 Root 84 not converged, maximum delta is 0.002419314200018 Root 85 not converged, maximum delta is 0.000344336009617 Root 86 not converged, maximum delta is 0.000388840315328 Root 87 not converged, maximum delta is 0.009639727680644 Root 88 not converged, maximum delta is 0.007054488776074 Root 89 not converged, maximum delta is 0.001446559193514 Root 90 not converged, maximum delta is 0.001696830509317 Root 91 not converged, maximum delta is 0.001457620910768 Root 92 not converged, maximum delta is 0.005588260984206 Root 93 not converged, maximum delta is 0.007769910174776 Root 94 not converged, maximum delta is 0.009086696914866 Root 95 not converged, maximum delta is 0.003434081144178 Root 96 not converged, maximum delta is 0.001585774587687 Root 97 not converged, maximum delta is 0.047804362778650 Root 98 not converged, maximum delta is 0.011314878134791 Root 99 not converged, maximum delta is 0.001536688916271 Root 100 not converged, maximum delta is 0.003022554394425 Excitation Energies [eV] at current iteration: Root 1 : 0.864232740587333 Change is -0.000023760510796 Root 2 : 0.879667418181479 Change is -0.000028014142403 Root 3 : 1.262068970243519 Change is -0.000041493635418 Root 4 : 1.278513276805219 Change is -0.000031455382193 Root 5 : 1.569824137396127 Change is -0.000021777623503 Root 6 : 2.397380462287040 Change is -0.000104113246974 Root 7 : 2.403175167732466 Change is -0.000095583475077 Root 8 : 2.459711698022166 Change is -0.000039600775989 Root 9 : 2.608495078065822 Change is -0.000048274082821 Root 10 : 2.623558124508462 Change is -0.000053498073463 Root 11 : 2.633423049558274 Change is -0.000110394631374 Root 12 : 2.633931492347265 Change is -0.000098613906132 Root 13 : 2.637226384585309 Change is -0.000185271668063 Root 14 : 2.958282245494469 Change is -0.000206564809668 Root 15 : 2.960633246665113 Change is -0.000211125247903 Root 16 : 3.073897669703204 Change is -0.000181989310022 Root 17 : 3.251799451466618 Change is -0.000046271424160 Root 18 : 3.252154725768563 Change is -0.000125133571769 Root 19 : 3.255021444293054 Change is -0.000046695993234 Root 20 : 3.273132874480893 Change is -0.000050368372426 Root 21 : 3.438790399081913 Change is -0.000481167983976 Root 22 : 3.589410230187867 Change is -0.001916691117237 Root 23 : 3.681236349653153 Change is -0.000021755093798 Root 24 : 3.710387012484621 Change is -0.000776791101969 Root 25 : 3.721146424565191 Change is -0.000113249723328 Root 26 : 3.766436876181806 Change is -0.001073357220593 Root 27 : 3.871960056372329 Change is -0.000183679438381 Root 28 : 4.032226927653096 Change is -0.000032312080159 Root 29 : 4.034589213047394 Change is -0.000119047921481 Root 30 : 4.070873997615766 Change is -0.000166421965866 Root 31 : 4.128348427029832 Change is -0.000059462742172 Root 32 : 4.232468155921706 Change is -0.000461368217924 Root 33 : 4.248710854200791 Change is -0.000078841839461 Root 34 : 4.263770184650959 Change is -0.000180079246672 Root 35 : 4.267289697832495 Change is -0.000097271669324 Root 36 : 4.289247717518447 Change is -0.000199228555889 Root 37 : 4.405491779523900 Change is -0.000016806743996 Root 38 : 4.410874169673564 Change is -0.000035033696528 Root 39 : 4.445645768178805 Change is -0.000792089733513 Root 40 : 4.452685400452753 Change is -0.000888018439663 Root 41 : 4.458670084122093 Change is -0.000218020317341 Root 42 : 4.460090250444490 Change is -0.000036513832152 Root 43 : 4.583463873232542 Change is -0.000217763513827 Root 44 : 4.584130510468391 Change is -0.000235417482404 Root 45 : 4.585821121880477 Change is -0.000187457136531 Root 46 : 4.665310010009453 Change is -0.000230347744991 Root 47 : 4.709835170161231 Change is -0.000073807508083 Root 48 : 4.740074875923550 Change is -0.000128759163337 Root 49 : 4.748763016880621 Change is -0.000126357695878 Root 50 : 4.753091756859990 Change is -0.000125593270219 Root 51 : 4.757658858267317 Change is -0.000079589595130 Root 52 : 4.769418908483327 Change is -0.000131750906478 Root 53 : 4.879729211518239 Change is -0.000010064319856 Root 54 : 4.902336637988014 Change is -0.000016794533307 Root 55 : 4.911705855171858 Change is -0.000226854006581 Root 56 : 4.934779037879601 Change is -0.000062674804914 Root 57 : 4.963695931510839 Change is -0.000137394818146 Root 58 : 5.013706714455916 Change is -0.000194964213369 Root 59 : 5.017729131810571 Change is -0.000205588560875 Root 60 : 5.027930504593290 Change is -0.000183710824499 Root 61 : 5.062477457304325 Change is -0.000223523423511 Root 62 : 5.068616032869029 Change is -0.000299178894275 Root 63 : 5.076564202257488 Change is -0.000226274439197 Root 64 : 5.189766326556814 Change is -0.000489607395240 Root 65 : 5.233438360614941 Change is -0.000057563481094 Root 66 : 5.263507003759006 Change is -0.000344430454357 Root 67 : 5.282762759447866 Change is -0.000275544490077 Root 68 : 5.325714160791844 Change is -0.000272411807013 Root 69 : 5.342476988006700 Change is -0.000448842942134 Root 70 : 5.483528627890458 Change is -0.000059734482048 Root 71 : 5.497197697948338 Change is -0.000080714876699 Root 72 : 5.532248082790185 Change is -0.000273968736500 Root 73 : 5.620882698500216 Change is -0.000411994228727 Root 74 : 5.638064451816955 Change is -0.000303482282159 Root 75 : 5.638850609285400 Change is -0.000130603030798 Root 76 : 5.667195726642920 Change is -0.000340812049998 Root 77 : 5.673999742796727 Change is -0.000264305235218 Root 78 : 5.739338978387647 Change is -0.000092065525101 Root 79 : 5.752001028226482 Change is -0.000400289439035 Root 80 : 5.763154358010945 Change is -0.000012500527670 Root 81 : 5.785770143003050 Change is -0.000351946443747 Root 82 : 5.791066289489454 Change is -0.000433765323737 Root 83 : 5.877677124155579 Change is -0.000075038799378 Root 84 : 5.890452092879173 Change is -0.001284146365477 Root 85 : 5.942687745754077 Change is -0.000049383533541 Root 86 : 5.950948631589792 Change is -0.000069444076790 Root 87 : 6.024363759243565 Change is -0.000391064035851 Root 88 : 6.025169308399189 Change is -0.000209879387544 Root 89 : 6.033619937999582 Change is -0.000389409951525 Root 90 : 6.065695252429984 Change is -0.000255822843458 Root 91 : 6.071944497794028 Change is -0.000264647286280 Root 92 : 6.107371859497252 Change is -0.000165142994350 Root 93 : 6.127175765980623 Change is -0.000794178866874 Root 94 : 6.130809928081336 Change is -0.000228556835781 Root 95 : 6.157424721613259 Change is -0.000492013316248 Root 96 : 6.159748787258740 Change is -0.000427179430690 Root 97 : 6.213370777415476 Change is -0.005898465938437 Root 98 : 6.220193483782587 Change is -0.001267795157550 Root 99 : 6.278483660247662 Change is -0.000383125776830 Root 100 : 6.298555733444418 Change is -0.000473729744448 Iteration 3 Dimension 400 NMult 1200 Root 1 not converged, maximum delta is 0.000038188258479 Root 2 not converged, maximum delta is 0.000041501569819 Root 3 not converged, maximum delta is 0.000072252696634 Root 4 not converged, maximum delta is 0.000054190587178 Root 5 not converged, maximum delta is 0.000036802126565 Root 6 not converged, maximum delta is 0.000088326349085 Root 7 not converged, maximum delta is 0.000100272079196 Root 8 not converged, maximum delta is 0.000048027974399 Root 9 not converged, maximum delta is 0.000063602896678 Root 10 not converged, maximum delta is 0.000060028389799 Root 11 not converged, maximum delta is 0.000074896267491 Root 12 not converged, maximum delta is 0.000078494222989 Root 13 not converged, maximum delta is 0.000148820586298 Root 14 not converged, maximum delta is 0.000144465389009 Root 15 not converged, maximum delta is 0.000138880489451 Root 16 not converged, maximum delta is 0.000147825570763 Root 17 not converged, maximum delta is 0.000318710036730 Root 18 not converged, maximum delta is 0.000342804188748 Root 19 not converged, maximum delta is 0.000065360432210 Root 20 not converged, maximum delta is 0.000053507720102 Root 21 not converged, maximum delta is 0.000296303105736 Root 22 not converged, maximum delta is 0.001455708108678 Root 23 not converged, maximum delta is 0.000059506082449 Root 24 not converged, maximum delta is 0.000915172562153 Root 25 not converged, maximum delta is 0.000235717785020 Root 26 not converged, maximum delta is 0.001078374610584 Root 27 not converged, maximum delta is 0.000161889074824 Root 28 not converged, maximum delta is 0.000097367341733 Root 29 not converged, maximum delta is 0.000116059176653 Root 30 not converged, maximum delta is 0.000479163677325 Root 31 not converged, maximum delta is 0.000116958799748 Root 32 not converged, maximum delta is 0.000221796378549 Root 33 not converged, maximum delta is 0.000166513195299 Root 34 not converged, maximum delta is 0.000337581870214 Root 35 not converged, maximum delta is 0.000141978544404 Root 36 not converged, maximum delta is 0.000378607978241 Root 37 not converged, maximum delta is 0.000043413090308 Root 38 not converged, maximum delta is 0.000086736341037 Root 39 not converged, maximum delta is 0.000984433274085 Root 40 not converged, maximum delta is 0.001077970946845 Root 41 not converged, maximum delta is 0.000410053898754 Root 42 not converged, maximum delta is 0.000209180777972 Root 43 not converged, maximum delta is 0.000334184678149 Root 44 not converged, maximum delta is 0.000303618315704 Root 45 not converged, maximum delta is 0.000657715406511 Root 46 not converged, maximum delta is 0.000627841262752 Root 47 not converged, maximum delta is 0.000162221099654 Root 48 not converged, maximum delta is 0.000206817837359 Root 49 not converged, maximum delta is 0.000110728465132 Root 50 not converged, maximum delta is 0.000212748705961 Root 51 not converged, maximum delta is 0.000309021954512 Root 52 not converged, maximum delta is 0.000372484370979 Root 53 not converged, maximum delta is 0.000029091778659 Root 54 not converged, maximum delta is 0.000052589048118 Root 55 not converged, maximum delta is 0.000262017139370 Root 56 not converged, maximum delta is 0.000133588254308 Root 57 not converged, maximum delta is 0.000546419349287 Root 58 not converged, maximum delta is 0.000399165864895 Root 59 not converged, maximum delta is 0.000168334212815 Root 60 not converged, maximum delta is 0.000393571975963 Root 61 not converged, maximum delta is 0.000359667369086 Root 62 not converged, maximum delta is 0.000726154396859 Root 63 not converged, maximum delta is 0.000493306002819 Root 64 not converged, maximum delta is 0.001012398990292 Root 65 not converged, maximum delta is 0.000190361311968 Root 66 not converged, maximum delta is 0.000745416474327 Root 67 not converged, maximum delta is 0.000548332541774 Root 68 not converged, maximum delta is 0.001160646513988 Root 69 not converged, maximum delta is 0.002002426691115 Root 70 not converged, maximum delta is 0.000127991625882 Root 71 not converged, maximum delta is 0.000863019961008 Root 72 not converged, maximum delta is 0.001004593709346 Root 73 not converged, maximum delta is 0.000932225107591 Root 74 not converged, maximum delta is 0.000534921509147 Root 75 not converged, maximum delta is 0.000323199519489 Root 76 not converged, maximum delta is 0.002066507147283 Root 77 not converged, maximum delta is 0.000634721498958 Root 78 not converged, maximum delta is 0.000208903320336 Root 79 not converged, maximum delta is 0.000768588700782 Root 80 not converged, maximum delta is 0.000141507750965 Root 81 not converged, maximum delta is 0.000470398402466 Root 82 not converged, maximum delta is 0.001429098038454 Root 83 not converged, maximum delta is 0.000347276011596 Root 84 not converged, maximum delta is 0.001845915733044 Root 85 not converged, maximum delta is 0.000471433030090 Root 86 not converged, maximum delta is 0.000203833683178 Root 87 not converged, maximum delta is 0.003828864683794 Root 88 not converged, maximum delta is 0.002954373892205 Root 89 not converged, maximum delta is 0.002396219406650 Root 90 not converged, maximum delta is 0.000521343463879 Root 91 not converged, maximum delta is 0.000716269472393 Root 92 not converged, maximum delta is 0.008990150675647 Root 93 not converged, maximum delta is 0.001042909590462 Root 94 not converged, maximum delta is 0.003104931860038 Root 95 not converged, maximum delta is 0.010293909054013 Root 96 not converged, maximum delta is 0.003950394065706 Root 97 not converged, maximum delta is 0.113544827936707 Root 98 not converged, maximum delta is 0.003311423509127 Root 99 not converged, maximum delta is 0.001486119567429 Root 100 not converged, maximum delta is 0.009879188949701 Excitation Energies [eV] at current iteration: Root 1 : 0.864232055945369 Change is -0.000000684641964 Root 2 : 0.879666659795016 Change is -0.000000758386463 Root 3 : 1.262067432085116 Change is -0.000001538158403 Root 4 : 1.278512359291603 Change is -0.000000917513616 Root 5 : 1.569823492515328 Change is -0.000000644880799 Root 6 : 2.397375419848094 Change is -0.000005042438946 Root 7 : 2.403170826039527 Change is -0.000004341692939 Root 8 : 2.459710199508625 Change is -0.000001498513541 Root 9 : 2.608493256737726 Change is -0.000001821328097 Root 10 : 2.623556332470387 Change is -0.000001792038075 Root 11 : 2.633418980133924 Change is -0.000004069424350 Root 12 : 2.633927985894337 Change is -0.000003506452928 Root 13 : 2.637216363308124 Change is -0.000010021277186 Root 14 : 2.958272289612638 Change is -0.000009955881831 Root 15 : 2.960623896823632 Change is -0.000009349841482 Root 16 : 3.073884421375686 Change is -0.000013248327518 Root 17 : 3.251797864449192 Change is -0.000001587017427 Root 18 : 3.252149735490744 Change is -0.000004990277819 Root 19 : 3.255018759538211 Change is -0.000002684754843 Root 20 : 3.273130274189948 Change is -0.000002600290945 Root 21 : 3.438758615684746 Change is -0.000031783397167 Root 22 : 3.589303495555514 Change is -0.000106734632354 Root 23 : 3.681235274227302 Change is -0.000001075425851 Root 24 : 3.710342346191127 Change is -0.000044666293494 Root 25 : 3.721140259272336 Change is -0.000006165292855 Root 26 : 3.766374207560998 Change is -0.000062668620808 Root 27 : 3.871946380919125 Change is -0.000013675453204 Root 28 : 4.032224079727256 Change is -0.000002847925840 Root 29 : 4.034585555214729 Change is -0.000003657832666 Root 30 : 4.070860922253476 Change is -0.000013075362290 Root 31 : 4.128345480880789 Change is -0.000002946149043 Root 32 : 4.232457543910052 Change is -0.000010612011653 Root 33 : 4.248705312775489 Change is -0.000005541425301 Root 34 : 4.263756286776132 Change is -0.000013897874828 Root 35 : 4.267283405137193 Change is -0.000006292695302 Root 36 : 4.289232392465665 Change is -0.000015325052781 Root 37 : 4.405490880905117 Change is -0.000000898618783 Root 38 : 4.410872399730621 Change is -0.000001769942942 Root 39 : 4.445533610667048 Change is -0.000112157511757 Root 40 : 4.452601895221000 Change is -0.000083505231752 Root 41 : 4.458656740882488 Change is -0.000013343239605 Root 42 : 4.460084383736208 Change is -0.000005866708281 Root 43 : 4.583446487874345 Change is -0.000017385358198 Root 44 : 4.584110815143037 Change is -0.000019695325354 Root 45 : 4.585809562540183 Change is -0.000011559340293 Root 46 : 4.665286722095230 Change is -0.000023287914223 Root 47 : 4.709828978952927 Change is -0.000006191208304 Root 48 : 4.740062688389926 Change is -0.000012187533624 Root 49 : 4.748757224678841 Change is -0.000005792201780 Root 50 : 4.753080655629001 Change is -0.000011101230990 Root 51 : 4.757652508546930 Change is -0.000006349720387 Root 52 : 4.769406135175966 Change is -0.000012773307361 Root 53 : 4.879728810923496 Change is -0.000000400594743 Root 54 : 4.902335655569742 Change is -0.000000982418271 Root 55 : 4.911687056120225 Change is -0.000018799051634 Root 56 : 4.934774250662134 Change is -0.000004787217467 Root 57 : 4.963680837911291 Change is -0.000015093599548 Root 58 : 5.013687540834249 Change is -0.000019173621667 Root 59 : 5.017721180474659 Change is -0.000007951335912 Root 60 : 5.027912296310556 Change is -0.000018208282735 Root 61 : 5.062453832905558 Change is -0.000023624398768 Root 62 : 5.068584427948273 Change is -0.000031604920757 Root 63 : 5.076539538060519 Change is -0.000024664196970 Root 64 : 5.189712904811118 Change is -0.000053421745697 Root 65 : 5.233434251499285 Change is -0.000004109115656 Root 66 : 5.263472813660693 Change is -0.000034190098313 Root 67 : 5.282737753358755 Change is -0.000025006089111 Root 68 : 5.325669458907622 Change is -0.000044701884223 Root 69 : 5.342393385077852 Change is -0.000083602928849 Root 70 : 5.483524365074516 Change is -0.000004262815942 Root 71 : 5.497187337349092 Change is -0.000010360599246 Root 72 : 5.532209941531446 Change is -0.000038141258740 Root 73 : 5.620816603077298 Change is -0.000066095422917 Root 74 : 5.638028102110275 Change is -0.000036349706680 Root 75 : 5.638833612166641 Change is -0.000016997118759 Root 76 : 5.667139870767514 Change is -0.000055855875406 Root 77 : 5.673962071130387 Change is -0.000037671666340 Root 78 : 5.739327370169320 Change is -0.000011608218326 Root 79 : 5.751909186143199 Change is -0.000091842083283 Root 80 : 5.763152567479356 Change is -0.000001790531590 Root 81 : 5.785717513825790 Change is -0.000052629177260 Root 82 : 5.790995733145844 Change is -0.000070556343610 Root 83 : 5.877656052456897 Change is -0.000021071698681 Root 84 : 5.890217779924125 Change is -0.000234312955048 Root 85 : 5.942661475785266 Change is -0.000026269968811 Root 86 : 5.950938561295231 Change is -0.000010070294561 Root 87 : 6.024226076245309 Change is -0.000137682998256 Root 88 : 6.025139022119325 Change is -0.000030286279864 Root 89 : 6.033451970734551 Change is -0.000167967265031 Root 90 : 6.065659186623097 Change is -0.000036065806888 Root 91 : 6.071890466207035 Change is -0.000054031586993 Root 92 : 6.107243566830451 Change is -0.000128292666800 Root 93 : 6.127074335659538 Change is -0.000101430321086 Root 94 : 6.130672550014283 Change is -0.000137378067054 Root 95 : 6.157179542075149 Change is -0.000245179538109 Root 96 : 6.159590247826250 Change is -0.000158539432490 Root 97 : 6.203166625279526 Change is -0.010204152135950 Root 98 : 6.219909469721037 Change is -0.000284014061551 Root 99 : 6.278372534993831 Change is -0.000111125253831 Root 100 : 6.298476817801113 Change is -0.000078915643304 Iteration 4 Dimension 500 NMult 1300 Root 1 not converged, maximum delta is 0.000008618384096 Root 2 not converged, maximum delta is 0.000004643266480 Root 3 not converged, maximum delta is 0.000009464538928 Root 4 not converged, maximum delta is 0.000006096638181 Root 5 not converged, maximum delta is 0.000009787746716 Root 6 not converged, maximum delta is 0.000022384695903 Root 7 not converged, maximum delta is 0.000030335967361 Root 8 not converged, maximum delta is 0.000018897485974 Root 9 not converged, maximum delta is 0.000022707511527 Root 10 not converged, maximum delta is 0.000011870199894 Root 11 not converged, maximum delta is 0.000019030285095 Root 12 not converged, maximum delta is 0.000014295591463 Root 13 not converged, maximum delta is 0.000042661225120 Root 14 not converged, maximum delta is 0.000049338468932 Root 15 not converged, maximum delta is 0.000052138928509 Root 16 not converged, maximum delta is 0.000054698019614 Root 17 not converged, maximum delta is 0.000012106281676 Root 18 not converged, maximum delta is 0.000023196544960 Root 19 not converged, maximum delta is 0.000019228558329 Root 20 not converged, maximum delta is 0.000011241072823 Root 21 not converged, maximum delta is 0.000096237245235 Root 22 not converged, maximum delta is 0.000127538727659 Root 23 not converged, maximum delta is 0.000017983470652 Root 24 not converged, maximum delta is 0.000084546228000 Root 25 not converged, maximum delta is 0.000057300085673 Root 26 not converged, maximum delta is 0.000100580759056 Root 27 not converged, maximum delta is 0.000052773866374 Root 28 not converged, maximum delta is 0.000039227770030 Root 29 not converged, maximum delta is 0.000031986801307 Root 30 not converged, maximum delta is 0.000044742837967 Root 31 not converged, maximum delta is 0.000028704869332 Root 32 not converged, maximum delta is 0.000078499442641 Root 33 not converged, maximum delta is 0.000060661746451 Root 34 not converged, maximum delta is 0.000112490845554 Root 35 not converged, maximum delta is 0.000034385940056 Root 36 not converged, maximum delta is 0.000045997895376 Root 37 not converged, maximum delta is 0.000030229688422 Root 38 not converged, maximum delta is 0.000031412323418 Root 39 not converged, maximum delta is 0.000151531037925 Root 40 not converged, maximum delta is 0.000142640142418 Root 41 not converged, maximum delta is 0.000062952915256 Root 42 not converged, maximum delta is 0.000250070898117 Root 43 not converged, maximum delta is 0.000067765005382 Root 44 not converged, maximum delta is 0.000157899783349 Root 45 not converged, maximum delta is 0.000083477530806 Root 46 not converged, maximum delta is 0.000134185596691 Root 47 not converged, maximum delta is 0.000052454913013 Root 48 not converged, maximum delta is 0.000058758800496 Root 49 not converged, maximum delta is 0.000051325385596 Root 50 not converged, maximum delta is 0.000062191751602 Root 51 not converged, maximum delta is 0.000050889350158 Root 52 not converged, maximum delta is 0.000052301229090 Root 53 not converged, maximum delta is 0.000013859886195 Root 54 not converged, maximum delta is 0.000027728096412 Root 55 not converged, maximum delta is 0.000089143285703 Root 56 not converged, maximum delta is 0.000043921335827 Root 57 not converged, maximum delta is 0.000171584382419 Root 58 not converged, maximum delta is 0.000122477625040 Root 59 not converged, maximum delta is 0.000060051880641 Root 60 not converged, maximum delta is 0.000116997761704 Root 61 not converged, maximum delta is 0.000123138135271 Root 62 not converged, maximum delta is 0.000162551639185 Root 63 not converged, maximum delta is 0.000137829628465 Root 64 not converged, maximum delta is 0.000196132187929 Root 65 not converged, maximum delta is 0.000096358537082 Root 66 not converged, maximum delta is 0.000455151098688 Root 67 not converged, maximum delta is 0.000305257650880 Root 68 not converged, maximum delta is 0.000350470170020 Root 69 not converged, maximum delta is 0.000342940725627 Root 70 not converged, maximum delta is 0.000097629115025 Root 71 not converged, maximum delta is 0.000127447777053 Root 72 not converged, maximum delta is 0.000586785250941 Root 73 not converged, maximum delta is 0.000569559776888 Root 74 not converged, maximum delta is 0.000236947758325 Root 75 not converged, maximum delta is 0.000223476568617 Root 76 not converged, maximum delta is 0.000293675708617 Root 77 not converged, maximum delta is 0.000486700232266 Root 78 not converged, maximum delta is 0.000163980856730 Root 79 not converged, maximum delta is 0.000506866492417 Root 80 not converged, maximum delta is 0.000050126690352 Root 81 not converged, maximum delta is 0.000336148791095 Root 82 not converged, maximum delta is 0.000450878409228 Root 83 not converged, maximum delta is 0.000284046187671 Root 84 not converged, maximum delta is 0.000617820016381 Root 85 not converged, maximum delta is 0.000164216687582 Root 86 not converged, maximum delta is 0.000216728300565 Root 87 not converged, maximum delta is 0.001197608602469 Root 88 not converged, maximum delta is 0.000472524420223 Root 89 not converged, maximum delta is 0.003380181935287 Root 90 not converged, maximum delta is 0.000492668931480 Root 91 not converged, maximum delta is 0.001137320246679 Root 92 not converged, maximum delta is 0.002645653089250 Root 93 not converged, maximum delta is 0.002209921968088 Root 94 not converged, maximum delta is 0.007089731475322 Root 95 not converged, maximum delta is 0.003332183134310 Root 96 not converged, maximum delta is 0.003981122083964 Root 97 not converged, maximum delta is 0.034771610792040 Root 98 not converged, maximum delta is 0.007567610009794 Root 99 not converged, maximum delta is 0.000857796270503 Root 100 not converged, maximum delta is 0.067025834698114 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036962896 Change is -0.000000018982473 Root 2 : 0.879666641788176 Change is -0.000000018006840 Root 3 : 1.262067396240744 Change is -0.000000035844372 Root 4 : 1.278512339351774 Change is -0.000000019939829 Root 5 : 1.569823466706212 Change is -0.000000025809116 Root 6 : 2.397375248829142 Change is -0.000000171018953 Root 7 : 2.403170655739552 Change is -0.000000170299975 Root 8 : 2.459710148893731 Change is -0.000000050614893 Root 9 : 2.608493178198491 Change is -0.000000078539235 Root 10 : 2.623556269866992 Change is -0.000000062603394 Root 11 : 2.633418809507551 Change is -0.000000170626373 Root 12 : 2.633927852403634 Change is -0.000000133490703 Root 13 : 2.637215981118100 Change is -0.000000382190023 Root 14 : 2.958271958510417 Change is -0.000000331102221 Root 15 : 2.960623573960298 Change is -0.000000322863334 Root 16 : 3.073883815871843 Change is -0.000000605503843 Root 17 : 3.251797787296497 Change is -0.000000077152695 Root 18 : 3.252149568915604 Change is -0.000000166575141 Root 19 : 3.255018637341967 Change is -0.000000122196245 Root 20 : 3.273130183194997 Change is -0.000000090994952 Root 21 : 3.438757037415536 Change is -0.000001578269210 Root 22 : 3.589299648687449 Change is -0.000003846868065 Root 23 : 3.681235209562319 Change is -0.000000064664983 Root 24 : 3.710340656953736 Change is -0.000001689237391 Root 25 : 3.721139945547393 Change is -0.000000313724943 Root 26 : 3.766371791269605 Change is -0.000002416291393 Root 27 : 3.871945601138665 Change is -0.000000779780460 Root 28 : 4.032223881538715 Change is -0.000000198188541 Root 29 : 4.034585354010779 Change is -0.000000201203950 Root 30 : 4.070860294315141 Change is -0.000000627938336 Root 31 : 4.128345318850403 Change is -0.000000162030385 Root 32 : 4.232456820926116 Change is -0.000000722983935 Root 33 : 4.248704961686760 Change is -0.000000351088729 Root 34 : 4.263755387438188 Change is -0.000000899337945 Root 35 : 4.267283025715506 Change is -0.000000379421687 Root 36 : 4.289231599502307 Change is -0.000000792963358 Root 37 : 4.405490777609613 Change is -0.000000103295505 Root 38 : 4.410872274107365 Change is -0.000000125623256 Root 39 : 4.445527595776422 Change is -0.000006014890626 Root 40 : 4.452597704906597 Change is -0.000004190314403 Root 41 : 4.458655911023349 Change is -0.000000829859138 Root 42 : 4.460080755907256 Change is -0.000003627828953 Root 43 : 4.583445428582098 Change is -0.000001059292246 Root 44 : 4.584109377976632 Change is -0.000001437166406 Root 45 : 4.585808684851377 Change is -0.000000877688805 Root 46 : 4.665285126254644 Change is -0.000001595840585 Root 47 : 4.709828485108971 Change is -0.000000493843956 Root 48 : 4.740061779990219 Change is -0.000000908399707 Root 49 : 4.748756739434335 Change is -0.000000485244506 Root 50 : 4.753079803330950 Change is -0.000000852298050 Root 51 : 4.757652029412508 Change is -0.000000479134422 Root 52 : 4.769405252139030 Change is -0.000000883036935 Root 53 : 4.879728780080033 Change is -0.000000030843463 Root 54 : 4.902335544376402 Change is -0.000000111193341 Root 55 : 4.911685691950828 Change is -0.000001364169395 Root 56 : 4.934773841218714 Change is -0.000000409443419 Root 57 : 4.963679680210251 Change is -0.000001157701040 Root 58 : 5.013686046810469 Change is -0.000001494023779 Root 59 : 5.017720574382102 Change is -0.000000606092558 Root 60 : 5.027910692416469 Change is -0.000001603894086 Root 61 : 5.062451642843361 Change is -0.000002190062197 Root 62 : 5.068581600190541 Change is -0.000002827757732 Root 63 : 5.076537405302652 Change is -0.000002132757867 Root 64 : 5.189708919614203 Change is -0.000003985196914 Root 65 : 5.233433797516569 Change is -0.000000453982717 Root 66 : 5.263468335559061 Change is -0.000004478101632 Root 67 : 5.282734638634216 Change is -0.000003114724539 Root 68 : 5.325664479728461 Change is -0.000004979179160 Root 69 : 5.342386283186523 Change is -0.000007101891328 Root 70 : 5.483523774801178 Change is -0.000000590273339 Root 71 : 5.497186175204853 Change is -0.000001162144239 Root 72 : 5.532204169731355 Change is -0.000005771800090 Root 73 : 5.620808316219359 Change is -0.000008286857939 Root 74 : 5.638024064385545 Change is -0.000004037724731 Root 75 : 5.638831023598013 Change is -0.000002588568628 Root 76 : 5.667134201652346 Change is -0.000005669115167 Root 77 : 5.673956239351095 Change is -0.000005831779293 Root 78 : 5.739325720103817 Change is -0.000001650065503 Root 79 : 5.751896923959687 Change is -0.000012262183512 Root 80 : 5.763152313636197 Change is -0.000000253843159 Root 81 : 5.785710537640186 Change is -0.000006976185604 Root 82 : 5.790986803159353 Change is -0.000008929986491 Root 83 : 5.877652156212737 Change is -0.000003896244160 Root 84 : 5.890183891508138 Change is -0.000033888415987 Root 85 : 5.942657377265132 Change is -0.000004098520134 Root 86 : 5.950936501055813 Change is -0.000002060239418 Root 87 : 6.024203696711072 Change is -0.000022379534237 Root 88 : 6.025134369350118 Change is -0.000004652769207 Root 89 : 6.033386048948782 Change is -0.000065921785769 Root 90 : 6.065646268968294 Change is -0.000012917654802 Root 91 : 6.071862499916765 Change is -0.000027966290269 Root 92 : 6.107200137929942 Change is -0.000043428900510 Root 93 : 6.127052088914428 Change is -0.000022246745110 Root 94 : 6.130547292750011 Change is -0.000125257264272 Root 95 : 6.157096881704849 Change is -0.000082660370301 Root 96 : 6.159504397875606 Change is -0.000085849950643 Root 97 : 6.199928030235152 Change is -0.003238595044375 Root 98 : 6.219754974738073 Change is -0.000154494982963 Root 99 : 6.278351547608069 Change is -0.000020987385762 Root 100 : 6.298366923651376 Change is -0.000109894149737 Iteration 5 Dimension 600 NMult 1400 Root 1 not converged, maximum delta is 0.000001006811580 Root 2 not converged, maximum delta is 0.000001021112350 Root 3 not converged, maximum delta is 0.000001106467436 Root 4 not converged, maximum delta is 0.000001030328089 Root 5 not converged, maximum delta is 0.000001175565519 Root 6 not converged, maximum delta is 0.000003856756370 Root 7 not converged, maximum delta is 0.000002874184245 Root 8 not converged, maximum delta is 0.000001754124213 Root 9 not converged, maximum delta is 0.000002676716034 Root 10 not converged, maximum delta is 0.000001989560182 Root 11 not converged, maximum delta is 0.000003545693620 Root 12 not converged, maximum delta is 0.000003460615762 Root 13 not converged, maximum delta is 0.000004415040037 Root 14 not converged, maximum delta is 0.000007756547812 Root 15 not converged, maximum delta is 0.000008407307336 Root 16 not converged, maximum delta is 0.000005809611923 Root 17 not converged, maximum delta is 0.000002872848482 Root 18 not converged, maximum delta is 0.000003660717608 Root 19 not converged, maximum delta is 0.000003475003332 Root 20 not converged, maximum delta is 0.000002505880452 Root 21 not converged, maximum delta is 0.000011127892145 Root 22 not converged, maximum delta is 0.000024412330317 Root 23 not converged, maximum delta is 0.000002772018609 Root 24 not converged, maximum delta is 0.000016282765772 Root 25 not converged, maximum delta is 0.000008911215565 Root 26 not converged, maximum delta is 0.000020646061103 Root 27 not converged, maximum delta is 0.000010872124547 Root 28 not converged, maximum delta is 0.000008148353795 Root 29 not converged, maximum delta is 0.000004373975284 Root 30 not converged, maximum delta is 0.000009562310051 Root 31 not converged, maximum delta is 0.000005681000490 Root 32 not converged, maximum delta is 0.000010278728784 Root 33 not converged, maximum delta is 0.000007645211972 Root 34 not converged, maximum delta is 0.000018537037610 Root 35 not converged, maximum delta is 0.000011259398252 Root 36 not converged, maximum delta is 0.000015395336397 Root 37 not converged, maximum delta is 0.000004442175631 Root 38 not converged, maximum delta is 0.000006035795502 Root 39 not converged, maximum delta is 0.000047781390568 Root 40 not converged, maximum delta is 0.000025879639125 Root 41 not converged, maximum delta is 0.000009458533380 Root 42 not converged, maximum delta is 0.000041349400228 Root 43 not converged, maximum delta is 0.000010633379387 Root 44 not converged, maximum delta is 0.000035289146054 Root 45 not converged, maximum delta is 0.000018590830038 Root 46 not converged, maximum delta is 0.000032764396914 Root 47 not converged, maximum delta is 0.000007357416430 Root 48 not converged, maximum delta is 0.000012000968679 Root 49 not converged, maximum delta is 0.000005646132497 Root 50 not converged, maximum delta is 0.000013101594642 Root 51 not converged, maximum delta is 0.000010079970722 Root 52 not converged, maximum delta is 0.000012563319009 Root 53 not converged, maximum delta is 0.000003154742375 Root 54 not converged, maximum delta is 0.000003876658963 Root 55 not converged, maximum delta is 0.000036948060709 Root 56 not converged, maximum delta is 0.000011733795043 Root 57 not converged, maximum delta is 0.000050780461912 Root 58 not converged, maximum delta is 0.000019929837171 Root 59 not converged, maximum delta is 0.000009228493622 Root 60 not converged, maximum delta is 0.000034422955420 Root 61 not converged, maximum delta is 0.000038406622301 Root 62 not converged, maximum delta is 0.000041931109206 Root 63 not converged, maximum delta is 0.000026577738445 Root 64 not converged, maximum delta is 0.000117670319569 Root 65 not converged, maximum delta is 0.000014760981748 Root 66 not converged, maximum delta is 0.000078747659259 Root 67 not converged, maximum delta is 0.000042127722582 Root 68 not converged, maximum delta is 0.000077084929205 Root 69 not converged, maximum delta is 0.000067662206935 Root 70 not converged, maximum delta is 0.000032962142439 Root 71 not converged, maximum delta is 0.000032119525911 Root 72 not converged, maximum delta is 0.000294794147005 Root 73 not converged, maximum delta is 0.000309535317289 Root 74 not converged, maximum delta is 0.000075687760588 Root 75 not converged, maximum delta is 0.000055058778199 Root 76 not converged, maximum delta is 0.000060209718393 Root 77 not converged, maximum delta is 0.000103183482122 Root 78 not converged, maximum delta is 0.000039739088993 Root 79 not converged, maximum delta is 0.000356373625425 Root 80 not converged, maximum delta is 0.000016601119090 Root 81 not converged, maximum delta is 0.000105473674045 Root 82 not converged, maximum delta is 0.000113398303245 Root 83 not converged, maximum delta is 0.000347820072234 Root 84 not converged, maximum delta is 0.000260358119504 Root 85 not converged, maximum delta is 0.000066542685394 Root 86 not converged, maximum delta is 0.000102729580844 Root 87 not converged, maximum delta is 0.000176608824873 Root 88 not converged, maximum delta is 0.000156955271753 Root 89 not converged, maximum delta is 0.003042608106170 Root 90 not converged, maximum delta is 0.000164333628922 Root 91 not converged, maximum delta is 0.000750575342386 Root 92 not converged, maximum delta is 0.000417929973229 Root 93 not converged, maximum delta is 0.002102754101176 Root 94 not converged, maximum delta is 0.008245592210824 Root 95 not converged, maximum delta is 0.000602855305630 Root 96 not converged, maximum delta is 0.003455671889979 Root 97 not converged, maximum delta is 0.005026390673265 Root 98 not converged, maximum delta is 0.011708574979344 Root 99 not converged, maximum delta is 0.001147132665998 Root 100 not converged, maximum delta is 0.236061906779262 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036461127 Change is -0.000000000501769 Root 2 : 0.879666641329225 Change is -0.000000000458951 Root 3 : 1.262067395256181 Change is -0.000000000984563 Root 4 : 1.278512338790637 Change is -0.000000000561137 Root 5 : 1.569823465793355 Change is -0.000000000912857 Root 6 : 2.397375241479470 Change is -0.000000007349672 Root 7 : 2.403170648904049 Change is -0.000000006835503 Root 8 : 2.459710147167213 Change is -0.000000001726519 Root 9 : 2.608493175209674 Change is -0.000000002988817 Root 10 : 2.623556267486637 Change is -0.000000002380355 Root 11 : 2.633418801440019 Change is -0.000000008067531 Root 12 : 2.633927845756320 Change is -0.000000006647315 Root 13 : 2.637215966629069 Change is -0.000000014489032 Root 14 : 2.958271942319145 Change is -0.000000016191272 Root 15 : 2.960623558636736 Change is -0.000000015323562 Root 16 : 3.073883792268528 Change is -0.000000023603316 Root 17 : 3.251797783565952 Change is -0.000000003730545 Root 18 : 3.252149562234637 Change is -0.000000006680967 Root 19 : 3.255018631608270 Change is -0.000000005733697 Root 20 : 3.273130179607133 Change is -0.000000003587864 Root 21 : 3.438756967423415 Change is -0.000000069992121 Root 22 : 3.589299499369325 Change is -0.000000149318124 Root 23 : 3.681235206792086 Change is -0.000000002770232 Root 24 : 3.710340588697885 Change is -0.000000068255850 Root 25 : 3.721139931191851 Change is -0.000000014355542 Root 26 : 3.766371693556401 Change is -0.000000097713204 Root 27 : 3.871945557920267 Change is -0.000000043218398 Root 28 : 4.032223870879535 Change is -0.000000010659180 Root 29 : 4.034585342885593 Change is -0.000000011125186 Root 30 : 4.070860266537822 Change is -0.000000027777318 Root 31 : 4.128345308554693 Change is -0.000000010295710 Root 32 : 4.232456784259859 Change is -0.000000036666258 Root 33 : 4.248704942970640 Change is -0.000000018716120 Root 34 : 4.263755329552644 Change is -0.000000057885544 Root 35 : 4.267283001446139 Change is -0.000000024269367 Root 36 : 4.289231553406713 Change is -0.000000046095594 Root 37 : 4.405490772848466 Change is -0.000000004761147 Root 38 : 4.410872264439972 Change is -0.000000009667394 Root 39 : 4.445526482145254 Change is -0.000001113631168 Root 40 : 4.452597470783957 Change is -0.000000234122640 Root 41 : 4.458655854898476 Change is -0.000000056124874 Root 42 : 4.460080504626174 Change is -0.000000251281081 Root 43 : 4.583445373350751 Change is -0.000000055231347 Root 44 : 4.584109282014707 Change is -0.000000095961924 Root 45 : 4.585808622862089 Change is -0.000000061989289 Root 46 : 4.665285011228340 Change is -0.000000115026304 Root 47 : 4.709828457304505 Change is -0.000000027804466 Root 48 : 4.740061718294218 Change is -0.000000061696002 Root 49 : 4.748756713110329 Change is -0.000000026324006 Root 50 : 4.753079745343695 Change is -0.000000057987255 Root 51 : 4.757651996501883 Change is -0.000000032910626 Root 52 : 4.769405190556323 Change is -0.000000061582708 Root 53 : 4.879728777810871 Change is -0.000000002269162 Root 54 : 4.902335538045835 Change is -0.000000006330567 Root 55 : 4.911685575779440 Change is -0.000000116171389 Root 56 : 4.934773815414124 Change is -0.000000025804590 Root 57 : 4.963679601616726 Change is -0.000000078593525 Root 58 : 5.013685943029301 Change is -0.000000103781168 Root 59 : 5.017720540418455 Change is -0.000000033963647 Root 60 : 5.027910559697484 Change is -0.000000132718986 Root 61 : 5.062451450040183 Change is -0.000000192803177 Root 62 : 5.068581380007636 Change is -0.000000220182904 Root 63 : 5.076537231279048 Change is -0.000000174023604 Root 64 : 5.189708411448270 Change is -0.000000508165934 Root 65 : 5.233433759928040 Change is -0.000000037588529 Root 66 : 5.263467969749566 Change is -0.000000365809495 Root 67 : 5.282734408147658 Change is -0.000000230486558 Root 68 : 5.325664070890439 Change is -0.000000408838022 Root 69 : 5.342385761264967 Change is -0.000000521921557 Root 70 : 5.483523709130811 Change is -0.000000065670367 Root 71 : 5.497186065714161 Change is -0.000000109490692 Root 72 : 5.532203298592394 Change is -0.000000871138961 Root 73 : 5.620807129966319 Change is -0.000001186253040 Root 74 : 5.638023684231472 Change is -0.000000380154073 Root 75 : 5.638830735258727 Change is -0.000000288339286 Root 76 : 5.667133736560404 Change is -0.000000465091942 Root 77 : 5.673955472784101 Change is -0.000000766566994 Root 78 : 5.739325536998474 Change is -0.000000183105343 Root 79 : 5.751893941590729 Change is -0.000002982368959 Root 80 : 5.763152293750295 Change is -0.000000019885902 Root 81 : 5.785709559912923 Change is -0.000000977727263 Root 82 : 5.790985625868078 Change is -0.000001177291275 Root 83 : 5.877651176570213 Change is -0.000000979642524 Root 84 : 5.890179705319754 Change is -0.000004186188384 Root 85 : 5.942656868759839 Change is -0.000000508505293 Root 86 : 5.950936259837946 Change is -0.000000241217868 Root 87 : 6.024201268281613 Change is -0.000002428429459 Root 88 : 6.025133741276616 Change is -0.000000628073502 Root 89 : 6.033359054127764 Change is -0.000026994821018 Root 90 : 6.065643690153177 Change is -0.000002578815117 Root 91 : 6.071854958427835 Change is -0.000007541488931 Root 92 : 6.107185612145118 Change is -0.000014525784823 Root 93 : 6.127043553559404 Change is -0.000008535355024 Root 94 : 6.130437635242620 Change is -0.000109657507391 Root 95 : 6.157084570304567 Change is -0.000012311400281 Root 96 : 6.159471835006737 Change is -0.000032562868869 Root 97 : 6.199439760453147 Change is -0.000488269782005 Root 98 : 6.219616214963962 Change is -0.000138759774112 Root 99 : 6.278346813701551 Change is -0.000004733906519 Root 100 : 6.297792666312024 Change is -0.000574257339353 Iteration 6 Dimension 700 NMult 1500 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000866286 Root 3 not converged, maximum delta is 0.000001013106127 Root 4 not converged, maximum delta is 0.000001001123516 Root 5 not converged, maximum delta is 0.000001011531660 Root 6 not converged, maximum delta is 0.000001016023201 Root 7 not converged, maximum delta is 0.000001006113340 Root 8 not converged, maximum delta is 0.000001023907338 Root 9 not converged, maximum delta is 0.000001005694106 Root 10 not converged, maximum delta is 0.000001001254520 Root 11 not converged, maximum delta is 0.000001010511939 Root 12 not converged, maximum delta is 0.000001002501232 Root 13 not converged, maximum delta is 0.000001012161063 Root 14 not converged, maximum delta is 0.000001041103515 Root 15 not converged, maximum delta is 0.000001003500539 Root 16 not converged, maximum delta is 0.000001849322264 Root 17 not converged, maximum delta is 0.000001013935341 Root 18 not converged, maximum delta is 0.000001011562424 Root 19 not converged, maximum delta is 0.000001002044162 Root 20 not converged, maximum delta is 0.000001001970420 Root 21 not converged, maximum delta is 0.000001974426236 Root 22 not converged, maximum delta is 0.000006073027976 Root 23 not converged, maximum delta is 0.000001011330878 Root 24 not converged, maximum delta is 0.000004274817598 Root 25 not converged, maximum delta is 0.000001014714318 Root 26 not converged, maximum delta is 0.000005258596568 Root 27 not converged, maximum delta is 0.000002156618420 Root 28 not converged, maximum delta is 0.000001033545932 Root 29 not converged, maximum delta is 0.000001067834562 Root 30 not converged, maximum delta is 0.000002314058105 Root 31 not converged, maximum delta is 0.000001335978773 Root 32 not converged, maximum delta is 0.000002870741029 Root 33 not converged, maximum delta is 0.000001717708096 Root 34 not converged, maximum delta is 0.000002440170618 Root 35 not converged, maximum delta is 0.000002312859363 Root 36 not converged, maximum delta is 0.000002428923073 Root 37 not converged, maximum delta is 0.000001006959865 Root 38 not converged, maximum delta is 0.000001176393706 Root 39 not converged, maximum delta is 0.000014698815865 Root 40 not converged, maximum delta is 0.000005227198954 Root 41 not converged, maximum delta is 0.000002233294487 Root 42 not converged, maximum delta is 0.000010553433790 Root 43 not converged, maximum delta is 0.000003401803950 Root 44 not converged, maximum delta is 0.000002777394629 Root 45 not converged, maximum delta is 0.000007127635427 Root 46 not converged, maximum delta is 0.000009487697747 Root 47 not converged, maximum delta is 0.000003094041731 Root 48 not converged, maximum delta is 0.000002878696531 Root 49 not converged, maximum delta is 0.000002637143093 Root 50 not converged, maximum delta is 0.000003654367764 Root 51 not converged, maximum delta is 0.000003003862500 Root 52 not converged, maximum delta is 0.000003490538087 Root 53 not converged, maximum delta is 0.000001017386289 Root 54 not converged, maximum delta is 0.000001018412709 Root 55 not converged, maximum delta is 0.000007926912973 Root 56 not converged, maximum delta is 0.000003700054663 Root 57 not converged, maximum delta is 0.000011196549518 Root 58 not converged, maximum delta is 0.000006432951480 Root 59 not converged, maximum delta is 0.000003010520337 Root 60 not converged, maximum delta is 0.000005012986908 Root 61 not converged, maximum delta is 0.000004799431931 Root 62 not converged, maximum delta is 0.000009910654889 Root 63 not converged, maximum delta is 0.000006374031179 Root 64 not converged, maximum delta is 0.000028083628043 Root 65 not converged, maximum delta is 0.000004371529745 Root 66 not converged, maximum delta is 0.000008116036244 Root 67 not converged, maximum delta is 0.000010960707531 Root 68 not converged, maximum delta is 0.000020898163107 Root 69 not converged, maximum delta is 0.000017695012871 Root 70 not converged, maximum delta is 0.000008506584360 Root 71 not converged, maximum delta is 0.000013303790124 Root 72 not converged, maximum delta is 0.000049321647169 Root 73 not converged, maximum delta is 0.000058061916791 Root 74 not converged, maximum delta is 0.000024341462965 Root 75 not converged, maximum delta is 0.000020497807251 Root 76 not converged, maximum delta is 0.000024039830368 Root 77 not converged, maximum delta is 0.000027949103523 Root 78 not converged, maximum delta is 0.000016990067968 Root 79 not converged, maximum delta is 0.000086639743330 Root 80 not converged, maximum delta is 0.000008596691678 Root 81 not converged, maximum delta is 0.000033077958582 Root 82 not converged, maximum delta is 0.000024918250246 Root 83 not converged, maximum delta is 0.000169953385382 Root 84 not converged, maximum delta is 0.000209940641853 Root 85 not converged, maximum delta is 0.000027682627330 Root 86 not converged, maximum delta is 0.000052241988422 Root 87 not converged, maximum delta is 0.000122066367253 Root 88 not converged, maximum delta is 0.000089261122644 Root 89 not converged, maximum delta is 0.000465839855941 Root 90 not converged, maximum delta is 0.000050701951393 Root 91 not converged, maximum delta is 0.000440234143976 Root 92 not converged, maximum delta is 0.000114123475236 Root 93 not converged, maximum delta is 0.000334790617159 Root 94 not converged, maximum delta is 0.001462011236764 Root 95 not converged, maximum delta is 0.000337431152960 Root 96 not converged, maximum delta is 0.000628491576441 Root 97 not converged, maximum delta is 0.001658943881440 Root 98 not converged, maximum delta is 0.002613120377165 Root 99 not converged, maximum delta is 0.001023512850973 Root 100 not converged, maximum delta is 0.114723421046725 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036446055 Change is -0.000000000015072 Root 2 : 0.879666641313124 Change is -0.000000000016101 Root 3 : 1.262067395225678 Change is -0.000000000030503 Root 4 : 1.278512338772944 Change is -0.000000000017693 Root 5 : 1.569823465765052 Change is -0.000000000028303 Root 6 : 2.397375241232454 Change is -0.000000000247016 Root 7 : 2.403170648707511 Change is -0.000000000196538 Root 8 : 2.459710147111005 Change is -0.000000000056208 Root 9 : 2.608493175116311 Change is -0.000000000093363 Root 10 : 2.623556267397525 Change is -0.000000000089112 Root 11 : 2.633418801127812 Change is -0.000000000312207 Root 12 : 2.633927845521735 Change is -0.000000000234584 Root 13 : 2.637215966237069 Change is -0.000000000391999 Root 14 : 2.958271941774475 Change is -0.000000000544670 Root 15 : 2.960623558037834 Change is -0.000000000598902 Root 16 : 3.073883791306343 Change is -0.000000000962184 Root 17 : 3.251797783373907 Change is -0.000000000192045 Root 18 : 3.252149561959790 Change is -0.000000000274846 Root 19 : 3.255018631388725 Change is -0.000000000219545 Root 20 : 3.273130179440373 Change is -0.000000000166760 Root 21 : 3.438756965172407 Change is -0.000000002251009 Root 22 : 3.589299492051759 Change is -0.000000007317567 Root 23 : 3.681235206666404 Change is -0.000000000125682 Root 24 : 3.710340585313581 Change is -0.000000003384304 Root 25 : 3.721139930676326 Change is -0.000000000515525 Root 26 : 3.766371688268567 Change is -0.000000005287833 Root 27 : 3.871945556421712 Change is -0.000000001498555 Root 28 : 4.032223870335002 Change is -0.000000000544532 Root 29 : 4.034585342321323 Change is -0.000000000564270 Root 30 : 4.070860265018463 Change is -0.000000001519359 Root 31 : 4.128345307924470 Change is -0.000000000630223 Root 32 : 4.232456782493497 Change is -0.000000001766362 Root 33 : 4.248704942013918 Change is -0.000000000956722 Root 34 : 4.263755326903700 Change is -0.000000002648943 Root 35 : 4.267283000139742 Change is -0.000000001306396 Root 36 : 4.289231550911921 Change is -0.000000002494792 Root 37 : 4.405490772665996 Change is -0.000000000182470 Root 38 : 4.410872263835332 Change is -0.000000000604640 Root 39 : 4.445526421249261 Change is -0.000000060895993 Root 40 : 4.452597459022892 Change is -0.000000011761065 Root 41 : 4.458655852282627 Change is -0.000000002615849 Root 42 : 4.460080491416451 Change is -0.000000013209723 Root 43 : 4.583445369742650 Change is -0.000000003608101 Root 44 : 4.584109276814598 Change is -0.000000005200110 Root 45 : 4.585808618895788 Change is -0.000000003966301 Root 46 : 4.665285004056134 Change is -0.000000007172206 Root 47 : 4.709828455558292 Change is -0.000000001746213 Root 48 : 4.740061714429539 Change is -0.000000003864678 Root 49 : 4.748756711453954 Change is -0.000000001656376 Root 50 : 4.753079741393177 Change is -0.000000003950518 Root 51 : 4.757651994046723 Change is -0.000000002455159 Root 52 : 4.769405186312623 Change is -0.000000004243700 Root 53 : 4.879728777670438 Change is -0.000000000140433 Root 54 : 4.902335537592539 Change is -0.000000000453296 Root 55 : 4.911685567648274 Change is -0.000000008131167 Root 56 : 4.934773813580748 Change is -0.000000001833377 Root 57 : 4.963679596336902 Change is -0.000000005279824 Root 58 : 5.013685935196765 Change is -0.000000007832537 Root 59 : 5.017720538102473 Change is -0.000000002315982 Root 60 : 5.027910550668734 Change is -0.000000009028750 Root 61 : 5.062451436841486 Change is -0.000000013198697 Root 62 : 5.068581365982193 Change is -0.000000014025443 Root 63 : 5.076537218105233 Change is -0.000000013173816 Root 64 : 5.189708361027797 Change is -0.000000050420472 Root 65 : 5.233433757082699 Change is -0.000000002845341 Root 66 : 5.263467945637887 Change is -0.000000024111680 Root 67 : 5.282734394339832 Change is -0.000000013807827 Root 68 : 5.325664038785464 Change is -0.000000032104975 Root 69 : 5.342385719340202 Change is -0.000000041924765 Root 70 : 5.483523703361770 Change is -0.000000005769041 Root 71 : 5.497186054478420 Change is -0.000000011235742 Root 72 : 5.532203219832402 Change is -0.000000078759992 Root 73 : 5.620807003595327 Change is -0.000000126370992 Root 74 : 5.638023648266675 Change is -0.000000035964796 Root 75 : 5.638830713824958 Change is -0.000000021433769 Root 76 : 5.667133688007355 Change is -0.000000048553050 Root 77 : 5.673955403412168 Change is -0.000000069371934 Root 78 : 5.739325520651285 Change is -0.000000016347189 Root 79 : 5.751893524905426 Change is -0.000000416685303 Root 80 : 5.763152291331158 Change is -0.000000002419137 Root 81 : 5.785709462666610 Change is -0.000000097246313 Root 82 : 5.790985501797709 Change is -0.000000124070369 Root 83 : 5.877651019803479 Change is -0.000000156766734 Root 84 : 5.890179174449025 Change is -0.000000530870730 Root 85 : 5.942656804957960 Change is -0.000000063801878 Root 86 : 5.950936223936508 Change is -0.000000035901438 Root 87 : 6.024200997579621 Change is -0.000000270701991 Root 88 : 6.025133641261437 Change is -0.000000100015179 Root 89 : 6.033355499282525 Change is -0.000003554845239 Root 90 : 6.065643394952145 Change is -0.000000295201032 Root 91 : 6.071852914348224 Change is -0.000002044079612 Root 92 : 6.107184136764568 Change is -0.000001475380551 Root 93 : 6.127041801364711 Change is -0.000001752194693 Root 94 : 6.130420154301374 Change is -0.000017480941246 Root 95 : 6.157082258351283 Change is -0.000002311953285 Root 96 : 6.159466462149060 Change is -0.000005372857678 Root 97 : 6.199359142311756 Change is -0.000080618141391 Root 98 : 6.219589377479557 Change is -0.000026837484405 Root 99 : 6.278342054324133 Change is -0.000004759377417 Root 100 : 6.297337985280456 Change is -0.000454681031567 Iteration 7 Dimension 799 NMult 1599 Root 1 not converged, maximum delta is 0.000001000116321 Root 2 not converged, maximum delta is 0.000001000008234 Root 3 has converged. Root 4 not converged, maximum delta is 0.000001001289917 Root 5 not converged, maximum delta is 0.000001000445573 Root 6 not converged, maximum delta is 0.000001000925284 Root 7 not converged, maximum delta is 0.000001012101194 Root 8 not converged, maximum delta is 0.000001000296212 Root 9 not converged, maximum delta is 0.000001012410888 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001004394989 Root 12 not converged, maximum delta is 0.000001000428369 Root 13 not converged, maximum delta is 0.000001001215352 Root 14 not converged, maximum delta is 0.000001000929354 Root 15 not converged, maximum delta is 0.000001008002815 Root 16 not converged, maximum delta is 0.000001009060435 Root 17 not converged, maximum delta is 0.000001000129460 Root 18 not converged, maximum delta is 0.000001012687501 Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000662504 Root 21 not converged, maximum delta is 0.000001014587531 Root 22 not converged, maximum delta is 0.000001195679552 Root 23 not converged, maximum delta is 0.000001002446405 Root 24 not converged, maximum delta is 0.000001000094335 Root 25 not converged, maximum delta is 0.000001000122418 Root 26 not converged, maximum delta is 0.000001074690023 Root 27 not converged, maximum delta is 0.000001003921170 Root 28 not converged, maximum delta is 0.000001006466132 Root 29 not converged, maximum delta is 0.000001000706957 Root 30 not converged, maximum delta is 0.000001000963488 Root 31 not converged, maximum delta is 0.000001005250571 Root 32 not converged, maximum delta is 0.000001018423466 Root 33 not converged, maximum delta is 0.000001010343771 Root 34 not converged, maximum delta is 0.000001008092406 Root 35 not converged, maximum delta is 0.000001006234277 Root 36 not converged, maximum delta is 0.000001014604131 Root 37 not converged, maximum delta is 0.000001000451798 Root 38 not converged, maximum delta is 0.000001006039753 Root 39 not converged, maximum delta is 0.000004145491438 Root 40 not converged, maximum delta is 0.000001421763939 Root 41 not converged, maximum delta is 0.000001000774155 Root 42 not converged, maximum delta is 0.000001991991636 Root 43 not converged, maximum delta is 0.000001021522400 Root 44 not converged, maximum delta is 0.000001012997037 Root 45 not converged, maximum delta is 0.000001022781524 Root 46 not converged, maximum delta is 0.000001197532575 Root 47 not converged, maximum delta is 0.000001008245191 Root 48 not converged, maximum delta is 0.000001005192066 Root 49 not converged, maximum delta is 0.000001005581642 Root 50 not converged, maximum delta is 0.000001015086403 Root 51 not converged, maximum delta is 0.000001014099677 Root 52 not converged, maximum delta is 0.000001036321826 Root 53 not converged, maximum delta is 0.000001012394538 Root 54 not converged, maximum delta is 0.000001004972609 Root 55 not converged, maximum delta is 0.000001119099834 Root 56 not converged, maximum delta is 0.000001120299516 Root 57 not converged, maximum delta is 0.000002142896238 Root 58 not converged, maximum delta is 0.000001483578632 Root 59 not converged, maximum delta is 0.000001010651479 Root 60 not converged, maximum delta is 0.000001460764753 Root 61 not converged, maximum delta is 0.000001684297052 Root 62 not converged, maximum delta is 0.000001762624523 Root 63 not converged, maximum delta is 0.000001437666801 Root 64 not converged, maximum delta is 0.000004560955581 Root 65 not converged, maximum delta is 0.000001015510639 Root 66 not converged, maximum delta is 0.000001530593273 Root 67 not converged, maximum delta is 0.000003346407850 Root 68 not converged, maximum delta is 0.000004673610958 Root 69 not converged, maximum delta is 0.000006786306759 Root 70 not converged, maximum delta is 0.000002799129208 Root 71 not converged, maximum delta is 0.000003397717910 Root 72 not converged, maximum delta is 0.000011850625406 Root 73 not converged, maximum delta is 0.000022340788119 Root 74 not converged, maximum delta is 0.000010572021627 Root 75 not converged, maximum delta is 0.000008327643388 Root 76 not converged, maximum delta is 0.000007442083691 Root 77 not converged, maximum delta is 0.000009932242728 Root 78 not converged, maximum delta is 0.000009519722056 Root 79 not converged, maximum delta is 0.000026733658018 Root 80 not converged, maximum delta is 0.000004417342301 Root 81 not converged, maximum delta is 0.000013376311652 Root 82 not converged, maximum delta is 0.000006473991805 Root 83 not converged, maximum delta is 0.000069011008386 Root 84 not converged, maximum delta is 0.000125951583863 Root 85 not converged, maximum delta is 0.000009099402628 Root 86 not converged, maximum delta is 0.000015968810716 Root 87 not converged, maximum delta is 0.000061227296854 Root 88 not converged, maximum delta is 0.000032454157272 Root 89 not converged, maximum delta is 0.000118597517279 Root 90 not converged, maximum delta is 0.000034670179578 Root 91 not converged, maximum delta is 0.000279893771441 Root 92 not converged, maximum delta is 0.000087864758833 Root 93 not converged, maximum delta is 0.000058052816903 Root 94 not converged, maximum delta is 0.000382976986227 Root 95 not converged, maximum delta is 0.000245205343267 Root 96 not converged, maximum delta is 0.000218104400628 Root 97 not converged, maximum delta is 0.000943266663635 Root 98 not converged, maximum delta is 0.000512727929611 Root 99 not converged, maximum delta is 0.000984632866282 Root 100 not converged, maximum delta is 0.018005938616962 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036445551 Change is -0.000000000000503 Root 2 : 0.879666641309420 Change is -0.000000000003704 Root 3 : 1.262067395221626 Change is -0.000000000004053 Root 4 : 1.278512338768748 Change is -0.000000000004196 Root 5 : 1.569823465760440 Change is -0.000000000004612 Root 6 : 2.397375241219835 Change is -0.000000000012620 Root 7 : 2.403170648695761 Change is -0.000000000011750 Root 8 : 2.459710147104299 Change is -0.000000000006706 Root 9 : 2.608493175109007 Change is -0.000000000007304 Root 10 : 2.623556267389989 Change is -0.000000000007535 Root 11 : 2.633418801112528 Change is -0.000000000015284 Root 12 : 2.633927845509629 Change is -0.000000000012107 Root 13 : 2.637215966222579 Change is -0.000000000014491 Root 14 : 2.958271941747172 Change is -0.000000000027304 Root 15 : 2.960623558006894 Change is -0.000000000030940 Root 16 : 3.073883791270043 Change is -0.000000000036300 Root 17 : 3.251797783359504 Change is -0.000000000014403 Root 18 : 3.252149561939618 Change is -0.000000000020172 Root 19 : 3.255018631376275 Change is -0.000000000012449 Root 20 : 3.273130179428542 Change is -0.000000000011831 Root 21 : 3.438756965092262 Change is -0.000000000080144 Root 22 : 3.589299491622006 Change is -0.000000000429753 Root 23 : 3.681235206653950 Change is -0.000000000012455 Root 24 : 3.710340585097472 Change is -0.000000000216109 Root 25 : 3.721139930647278 Change is -0.000000000029048 Root 26 : 3.766371687930917 Change is -0.000000000337651 Root 27 : 3.871945556373051 Change is -0.000000000048661 Root 28 : 4.032223870296982 Change is -0.000000000038021 Root 29 : 4.034585342288024 Change is -0.000000000033298 Root 30 : 4.070860264926295 Change is -0.000000000092168 Root 31 : 4.128345307884374 Change is -0.000000000040096 Root 32 : 4.232456782398173 Change is -0.000000000095324 Root 33 : 4.248704941955916 Change is -0.000000000058002 Root 34 : 4.263755326782533 Change is -0.000000000121168 Root 35 : 4.267283000070824 Change is -0.000000000068918 Root 36 : 4.289231550747891 Change is -0.000000000164031 Root 37 : 4.405490772652620 Change is -0.000000000013377 Root 38 : 4.410872263786850 Change is -0.000000000048481 Root 39 : 4.445526417555254 Change is -0.000000003694006 Root 40 : 4.452597458344604 Change is -0.000000000678288 Root 41 : 4.458655852171613 Change is -0.000000000111015 Root 42 : 4.460080490612564 Change is -0.000000000803887 Root 43 : 4.583445369530041 Change is -0.000000000212609 Root 44 : 4.584109276541062 Change is -0.000000000273536 Root 45 : 4.585808618708019 Change is -0.000000000187769 Root 46 : 4.665285003720850 Change is -0.000000000335284 Root 47 : 4.709828455447158 Change is -0.000000000111135 Root 48 : 4.740061714215113 Change is -0.000000000214427 Root 49 : 4.748756711358387 Change is -0.000000000095567 Root 50 : 4.753079741150826 Change is -0.000000000242351 Root 51 : 4.757651993892368 Change is -0.000000000154356 Root 52 : 4.769405186031227 Change is -0.000000000281396 Root 53 : 4.879728777654333 Change is -0.000000000016105 Root 54 : 4.902335537552411 Change is -0.000000000040128 Root 55 : 4.911685567199524 Change is -0.000000000448750 Root 56 : 4.934773813443433 Change is -0.000000000137314 Root 57 : 4.963679596074883 Change is -0.000000000262020 Root 58 : 5.013685934671936 Change is -0.000000000524829 Root 59 : 5.017720537926745 Change is -0.000000000175728 Root 60 : 5.027910550095461 Change is -0.000000000573273 Root 61 : 5.062451436086883 Change is -0.000000000754603 Root 62 : 5.068581365034086 Change is -0.000000000948108 Root 63 : 5.076537217313211 Change is -0.000000000792021 Root 64 : 5.189708356922594 Change is -0.000000004105203 Root 65 : 5.233433756886677 Change is -0.000000000196023 Root 66 : 5.263467944355147 Change is -0.000000001282739 Root 67 : 5.282734393369005 Change is -0.000000000970826 Root 68 : 5.325664036186227 Change is -0.000000002599237 Root 69 : 5.342385715842280 Change is -0.000000003497921 Root 70 : 5.483523702926219 Change is -0.000000000435551 Root 71 : 5.497186053289467 Change is -0.000000001188953 Root 72 : 5.532203214408690 Change is -0.000000005423712 Root 73 : 5.620806991510878 Change is -0.000000012084449 Root 74 : 5.638023644936030 Change is -0.000000003330646 Root 75 : 5.638830711774693 Change is -0.000000002050265 Root 76 : 5.667133682948718 Change is -0.000000005058637 Root 77 : 5.673955398201545 Change is -0.000000005210623 Root 78 : 5.739325518839201 Change is -0.000000001812084 Root 79 : 5.751893484872196 Change is -0.000000040033230 Root 80 : 5.763152290979069 Change is -0.000000000352089 Root 81 : 5.785709453513118 Change is -0.000000009153491 Root 82 : 5.790985491294994 Change is -0.000000010502715 Root 83 : 5.877650992664077 Change is -0.000000027139402 Root 84 : 5.890179065849787 Change is -0.000000108599237 Root 85 : 5.942656797182414 Change is -0.000000007775547 Root 86 : 5.950936219321056 Change is -0.000000004615452 Root 87 : 6.024200957785503 Change is -0.000000039794118 Root 88 : 6.025133622017689 Change is -0.000000019243748 Root 89 : 6.033355044562002 Change is -0.000000454720523 Root 90 : 6.065643359584101 Change is -0.000000035368044 Root 91 : 6.071852452966335 Change is -0.000000461381888 Root 92 : 6.107183927096738 Change is -0.000000209667830 Root 93 : 6.127041565860008 Change is -0.000000235504702 Root 94 : 6.130417693569496 Change is -0.000002460731878 Root 95 : 6.157081723083324 Change is -0.000000535267960 Root 96 : 6.159465675279020 Change is -0.000000786870039 Root 97 : 6.199337165987245 Change is -0.000021976324510 Root 98 : 6.219585354143087 Change is -0.000004023336470 Root 99 : 6.278340336300081 Change is -0.000001718024052 Root 100 : 6.297232582045565 Change is -0.000105403234891 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 197 NMult 1796 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195553531 Root 2 : 0.879666807492927 Root 3 : 1.262067547578491 Root 4 : 1.278512484385386 Root 5 : 1.569823623680560 Root 6 : 2.397375397839298 Root 7 : 2.403170789430958 Root 8 : 2.459710296937322 Root 9 : 2.608493338497764 Root 10 : 2.623556432496231 Root 11 : 2.633418944792057 Root 12 : 2.633927978249181 Root 13 : 2.637216110832011 Root 14 : 2.958272082872816 Root 15 : 2.960623696974678 Root 16 : 3.073883946552237 Root 17 : 3.251797911066231 Root 18 : 3.252149694839065 Root 19 : 3.255018760302681 Root 20 : 3.273130337042208 Root 21 : 3.438757116413315 Root 22 : 3.589299634238720 Root 23 : 3.681235362224544 Root 24 : 3.710340737605060 Root 25 : 3.721140074137783 Root 26 : 3.766371836662625 Root 27 : 3.871945713392583 Root 28 : 4.032224018800156 Root 29 : 4.034585481203767 Root 30 : 4.070860413201343 Root 31 : 4.128345454171880 Root 32 : 4.232456945845437 Root 33 : 4.248705098527020 Root 34 : 4.263755465677366 Root 35 : 4.267283140199314 Root 36 : 4.289231706963418 Root 37 : 4.405490948054498 Root 38 : 4.410872428309381 Root 39 : 4.445526560999846 Root 40 : 4.452597589486969 Root 41 : 4.458655968525107 Root 42 : 4.460080651743085 Root 43 : 4.583445506577141 Root 44 : 4.584109403561730 Root 45 : 4.585808731353544 Root 46 : 4.665285148156015 Root 47 : 4.709828609601793 Root 48 : 4.740061875435644 Root 49 : 4.748756857719806 Root 50 : 4.753079893840527 Root 51 : 4.757652151979450 Root 52 : 4.769405333985214 Root 53 : 4.879728906863448 Root 54 : 4.902335687063598 Root 55 : 4.911685713389200 Root 56 : 4.934773974848446 Root 57 : 4.963679750371337 Root 58 : 5.013686077421544 Root 59 : 5.017720683936337 Root 60 : 5.027910705816849 Root 61 : 5.062451581644850 Root 62 : 5.068581504761236 Root 63 : 5.076537374697171 Root 64 : 5.189708507506320 Root 65 : 5.233433901993623 Root 66 : 5.263468085819833 Root 67 : 5.282734532309663 Root 68 : 5.325664181498735 Root 69 : 5.342385867163463 Root 70 : 5.483523867737379 Root 71 : 5.497186213291255 Root 72 : 5.532203365669626 Root 73 : 5.620807136583763 Root 74 : 5.638023796573756 Root 75 : 5.638830878365284 Root 76 : 5.667133828424636 Root 77 : 5.673955563047654 Root 78 : 5.739325680870416 Root 79 : 5.751893641149497 Root 80 : 5.763152459919218 Root 81 : 5.785709602414876 Root 82 : 5.790985636250162 Root 83 : 5.877651142261601 Root 84 : 5.890179200119570 Root 85 : 5.942656959247658 Root 86 : 5.950936375221560 Root 87 : 6.024201099261715 Root 88 : 6.025133746980655 Root 89 : 6.033355146469431 Root 90 : 6.065643504959351 Root 91 : 6.071852541772627 Root 92 : 6.107184058375070 Root 93 : 6.127041675118225 Root 94 : 6.130417493376680 Root 95 : 6.157081787227647 Root 96 : 6.159465707133753 Root 97 : 6.199334137651714 Root 98 : 6.219584848104646 Root 99 : 6.278339959470670 Root 100 : 6.297215694968981 Iteration 2 Dimension 297 NMult 1896 Root 1 not converged, maximum delta is 0.000001133616267 Root 2 not converged, maximum delta is 0.000001122062040 Root 3 not converged, maximum delta is 0.000001116864702 Root 4 not converged, maximum delta is 0.000001099685472 Root 5 not converged, maximum delta is 0.000001928951050 Root 6 not converged, maximum delta is 0.000001079358092 Root 7 not converged, maximum delta is 0.000001063064523 Root 8 not converged, maximum delta is 0.000001719127058 Root 9 not converged, maximum delta is 0.000001659445881 Root 10 not converged, maximum delta is 0.000001505984537 Root 11 not converged, maximum delta is 0.000008128583255 Root 12 not converged, maximum delta is 0.000008437612896 Root 13 not converged, maximum delta is 0.000001124073084 Root 14 not converged, maximum delta is 0.000001073042497 Root 15 not converged, maximum delta is 0.000001664664507 Root 16 not converged, maximum delta is 0.000001059153266 Root 17 not converged, maximum delta is 0.000002713059940 Root 18 not converged, maximum delta is 0.000002653996061 Root 19 not converged, maximum delta is 0.000002359221839 Root 20 not converged, maximum delta is 0.000001053096535 Root 21 not converged, maximum delta is 0.000001513851975 Root 22 not converged, maximum delta is 0.000001122620008 Root 23 not converged, maximum delta is 0.000001782826321 Root 24 not converged, maximum delta is 0.000001083224633 Root 25 not converged, maximum delta is 0.000003073649697 Root 26 not converged, maximum delta is 0.000001060779267 Root 27 not converged, maximum delta is 0.000002343675703 Root 28 not converged, maximum delta is 0.000001826483467 Root 29 not converged, maximum delta is 0.000001118065069 Root 30 not converged, maximum delta is 0.000001114089392 Root 31 not converged, maximum delta is 0.000001157581665 Root 32 not converged, maximum delta is 0.000001512273566 Root 33 not converged, maximum delta is 0.000001092194593 Root 34 not converged, maximum delta is 0.000001063834288 Root 35 not converged, maximum delta is 0.000001182193553 Root 36 not converged, maximum delta is 0.000002249510657 Root 37 not converged, maximum delta is 0.000001425474702 Root 38 not converged, maximum delta is 0.000001420965489 Root 39 not converged, maximum delta is 0.000016883775141 Root 40 not converged, maximum delta is 0.000001716585775 Root 41 not converged, maximum delta is 0.000002688484328 Root 42 not converged, maximum delta is 0.000003354970342 Root 43 not converged, maximum delta is 0.000010969283474 Root 44 not converged, maximum delta is 0.000011284944710 Root 45 not converged, maximum delta is 0.000003373481336 Root 46 not converged, maximum delta is 0.000001091247444 Root 47 not converged, maximum delta is 0.000001116628802 Root 48 not converged, maximum delta is 0.000001636123482 Root 49 not converged, maximum delta is 0.000001320613156 Root 50 not converged, maximum delta is 0.000001087246023 Root 51 not converged, maximum delta is 0.000002765183420 Root 52 not converged, maximum delta is 0.000001183269592 Root 53 not converged, maximum delta is 0.000001113209491 Root 54 not converged, maximum delta is 0.000001154422267 Root 55 not converged, maximum delta is 0.000001162166663 Root 56 not converged, maximum delta is 0.000001085210764 Root 57 not converged, maximum delta is 0.000001262099390 Root 58 not converged, maximum delta is 0.000002784356239 Root 59 not converged, maximum delta is 0.000002514807585 Root 60 not converged, maximum delta is 0.000001930037789 Root 61 not converged, maximum delta is 0.000001062983725 Root 62 not converged, maximum delta is 0.000001224928042 Root 63 not converged, maximum delta is 0.000001381067659 Root 64 not converged, maximum delta is 0.000001721269517 Root 65 not converged, maximum delta is 0.000001112683328 Root 66 not converged, maximum delta is 0.000001098080439 Root 67 not converged, maximum delta is 0.000001205479807 Root 68 not converged, maximum delta is 0.000002888318223 Root 69 not converged, maximum delta is 0.000001797610481 Root 70 not converged, maximum delta is 0.000002128845285 Root 71 not converged, maximum delta is 0.000002743916893 Root 72 not converged, maximum delta is 0.000001362215500 Root 73 not converged, maximum delta is 0.000001152933159 Root 74 not converged, maximum delta is 0.000001918295713 Root 75 not converged, maximum delta is 0.000002142426855 Root 76 not converged, maximum delta is 0.000001552283919 Root 77 not converged, maximum delta is 0.000001633908173 Root 78 not converged, maximum delta is 0.000002022961278 Root 79 not converged, maximum delta is 0.000002103941031 Root 80 not converged, maximum delta is 0.000003826627846 Root 81 not converged, maximum delta is 0.000001630759702 Root 82 not converged, maximum delta is 0.000002874507730 Root 83 not converged, maximum delta is 0.000009360795262 Root 84 not converged, maximum delta is 0.000012333870588 Root 85 not converged, maximum delta is 0.000005834095320 Root 86 not converged, maximum delta is 0.000001812045487 Root 87 not converged, maximum delta is 0.000008928313677 Root 88 not converged, maximum delta is 0.000002342536067 Root 89 not converged, maximum delta is 0.000024737293090 Root 90 not converged, maximum delta is 0.000011810009599 Root 91 not converged, maximum delta is 0.000029622371847 Root 92 not converged, maximum delta is 0.000004491565733 Root 93 not converged, maximum delta is 0.000009963059856 Root 94 not converged, maximum delta is 0.000070493245096 Root 95 not converged, maximum delta is 0.000033324555588 Root 96 not converged, maximum delta is 0.000036551278061 Root 97 not converged, maximum delta is 0.000235810608684 Root 98 not converged, maximum delta is 0.000127116070636 Root 99 not converged, maximum delta is 0.000012870462114 Root 100 not converged, maximum delta is 0.000901917823377 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036785499 Change is -0.000000158768032 Root 2 : 0.879666641711040 Change is -0.000000165781887 Root 3 : 1.262067395617405 Change is -0.000000151961086 Root 4 : 1.278512339191653 Change is -0.000000145193733 Root 5 : 1.569823466206556 Change is -0.000000157474005 Root 6 : 2.397375241583153 Change is -0.000000156256145 Root 7 : 2.403170649064227 Change is -0.000000140366731 Root 8 : 2.459710147715441 Change is -0.000000149221880 Root 9 : 2.608493175451892 Change is -0.000000163045872 Root 10 : 2.623556267772766 Change is -0.000000164723466 Root 11 : 2.633418801391562 Change is -0.000000143400495 Root 12 : 2.633927845738600 Change is -0.000000132510581 Root 13 : 2.637215966518438 Change is -0.000000144313573 Root 14 : 2.958271942009408 Change is -0.000000140863409 Root 15 : 2.960623558359253 Change is -0.000000138615424 Root 16 : 3.073883791659413 Change is -0.000000154892825 Root 17 : 3.251797783528702 Change is -0.000000127537530 Root 18 : 3.252149562184614 Change is -0.000000132654451 Root 19 : 3.255018631647643 Change is -0.000000128655038 Root 20 : 3.273130179773663 Change is -0.000000157268545 Root 21 : 3.438756965430920 Change is -0.000000150982395 Root 22 : 3.589299492175960 Change is -0.000000142062760 Root 23 : 3.681235207143580 Change is -0.000000155080963 Root 24 : 3.710340585542567 Change is -0.000000152062493 Root 25 : 3.721139931021513 Change is -0.000000143116270 Root 26 : 3.766371688349488 Change is -0.000000148313138 Root 27 : 3.871945556788798 Change is -0.000000156603785 Root 28 : 4.032223870650789 Change is -0.000000148149368 Root 29 : 4.034585342607337 Change is -0.000000138596431 Root 30 : 4.070860265435378 Change is -0.000000147765965 Root 31 : 4.128345308379200 Change is -0.000000145792680 Root 32 : 4.232456782995274 Change is -0.000000162850163 Root 33 : 4.248704942373108 Change is -0.000000156153912 Root 34 : 4.263755327027566 Change is -0.000000138649800 Root 35 : 4.267283000339788 Change is -0.000000139859527 Root 36 : 4.289231551115922 Change is -0.000000155847495 Root 37 : 4.405490773162955 Change is -0.000000174891543 Root 38 : 4.410872264166936 Change is -0.000000164142445 Root 39 : 4.445526426340517 Change is -0.000000134659329 Root 40 : 4.452597458612052 Change is -0.000000130874917 Root 41 : 4.458655852377124 Change is -0.000000116147983 Root 42 : 4.460080491006213 Change is -0.000000160736872 Root 43 : 4.583445369703915 Change is -0.000000136873226 Root 44 : 4.584109276724847 Change is -0.000000126836883 Root 45 : 4.585808618897704 Change is -0.000000112455840 Root 46 : 4.665285004134951 Change is -0.000000144021065 Root 47 : 4.709828455869238 Change is -0.000000153732555 Root 48 : 4.740061714607117 Change is -0.000000160828527 Root 49 : 4.748756711738314 Change is -0.000000145981492 Root 50 : 4.753079741545985 Change is -0.000000152294543 Root 51 : 4.757651994263662 Change is -0.000000157715788 Root 52 : 4.769405186473521 Change is -0.000000147511693 Root 53 : 4.879728778216840 Change is -0.000000128646608 Root 54 : 4.902335538182490 Change is -0.000000148881108 Root 55 : 4.911685567579084 Change is -0.000000145810116 Root 56 : 4.934773813887416 Change is -0.000000160961030 Root 57 : 4.963679596510568 Change is -0.000000153860768 Root 58 : 5.013685935025123 Change is -0.000000142396421 Root 59 : 5.017720538311464 Change is -0.000000145624872 Root 60 : 5.027910550434638 Change is -0.000000155382212 Root 61 : 5.062451436338455 Change is -0.000000145306395 Root 62 : 5.068581365312869 Change is -0.000000139448368 Root 63 : 5.076537217687854 Change is -0.000000157009317 Root 64 : 5.189708357105653 Change is -0.000000150400667 Root 65 : 5.233433757438751 Change is -0.000000144554871 Root 66 : 5.263467944725138 Change is -0.000000141094695 Root 67 : 5.282734393777674 Change is -0.000000138531988 Root 68 : 5.325664036428516 Change is -0.000000145070219 Root 69 : 5.342385716118729 Change is -0.000000151044735 Root 70 : 5.483523703360540 Change is -0.000000164376839 Root 71 : 5.497186053730642 Change is -0.000000159560613 Root 72 : 5.532203214577599 Change is -0.000000151092027 Root 73 : 5.620806990898008 Change is -0.000000145685755 Root 74 : 5.638023644993409 Change is -0.000000151580346 Root 75 : 5.638830712114665 Change is -0.000000166250618 Root 76 : 5.667133682967291 Change is -0.000000145457344 Root 77 : 5.673955398187582 Change is -0.000000164860072 Root 78 : 5.739325519439512 Change is -0.000000161430904 Root 79 : 5.751893482531335 Change is -0.000000158618162 Root 80 : 5.763152293696849 Change is -0.000000166222370 Root 81 : 5.785709452899089 Change is -0.000000149515787 Root 82 : 5.790985492256123 Change is -0.000000143994039 Root 83 : 5.877650999930751 Change is -0.000000142330851 Root 84 : 5.890179052648345 Change is -0.000000147471225 Root 85 : 5.942656797330126 Change is -0.000000161917533 Root 86 : 5.950936219124087 Change is -0.000000156097473 Root 87 : 6.024200953333642 Change is -0.000000145928073 Root 88 : 6.025133619752834 Change is -0.000000127227821 Root 89 : 6.033354984097303 Change is -0.000000162372128 Root 90 : 6.065643357589793 Change is -0.000000147369559 Root 91 : 6.071852380534537 Change is -0.000000161238089 Root 92 : 6.107184041521537 Change is -0.000000016853534 Root 93 : 6.127041542301545 Change is -0.000000132816680 Root 94 : 6.130417260739703 Change is -0.000000232636976 Root 95 : 6.157081626516121 Change is -0.000000160711526 Root 96 : 6.159465526029838 Change is -0.000000181103915 Root 97 : 6.199333278491848 Change is -0.000000859159866 Root 98 : 6.219584478025016 Change is -0.000000370079630 Root 99 : 6.278339933537793 Change is -0.000000025932877 Root 100 : 6.297207799685849 Change is -0.000007895283132 Iteration 3 Dimension 397 NMult 1996 Root 1 not converged, maximum delta is 0.000001062272811 Root 2 not converged, maximum delta is 0.000001062134428 Root 3 not converged, maximum delta is 0.000001054055086 Root 4 not converged, maximum delta is 0.000001063336219 Root 5 not converged, maximum delta is 0.000001068137548 Root 6 not converged, maximum delta is 0.000001076237594 Root 7 not converged, maximum delta is 0.000001026659611 Root 8 not converged, maximum delta is 0.000001078388481 Root 9 not converged, maximum delta is 0.000001049568963 Root 10 not converged, maximum delta is 0.000001030671275 Root 11 not converged, maximum delta is 0.000001025298408 Root 12 not converged, maximum delta is 0.000001037407744 Root 13 not converged, maximum delta is 0.000001035806490 Root 14 not converged, maximum delta is 0.000001034468141 Root 15 not converged, maximum delta is 0.000001039000286 Root 16 not converged, maximum delta is 0.000001045193417 Root 17 not converged, maximum delta is 0.000001026234426 Root 18 not converged, maximum delta is 0.000001034128500 Root 19 not converged, maximum delta is 0.000001022028211 Root 20 not converged, maximum delta is 0.000001033913968 Root 21 not converged, maximum delta is 0.000001031736308 Root 22 not converged, maximum delta is 0.000001079547893 Root 23 not converged, maximum delta is 0.000001040896124 Root 24 not converged, maximum delta is 0.000001038035230 Root 25 not converged, maximum delta is 0.000001051438046 Root 26 not converged, maximum delta is 0.000001040435396 Root 27 not converged, maximum delta is 0.000001050104449 Root 28 not converged, maximum delta is 0.000001041714894 Root 29 not converged, maximum delta is 0.000001053926302 Root 30 not converged, maximum delta is 0.000001055364939 Root 31 not converged, maximum delta is 0.000001072951702 Root 32 not converged, maximum delta is 0.000001074905591 Root 33 not converged, maximum delta is 0.000001036318005 Root 34 not converged, maximum delta is 0.000001019440167 Root 35 not converged, maximum delta is 0.000001023773495 Root 36 not converged, maximum delta is 0.000001034178138 Root 37 not converged, maximum delta is 0.000001065194118 Root 38 not converged, maximum delta is 0.000001038381794 Root 39 not converged, maximum delta is 0.000016817303818 Root 40 not converged, maximum delta is 0.000001139387050 Root 41 not converged, maximum delta is 0.000001025658264 Root 42 not converged, maximum delta is 0.000001151636577 Root 43 not converged, maximum delta is 0.000001020045341 Root 44 not converged, maximum delta is 0.000001025006020 Root 45 not converged, maximum delta is 0.000001029730569 Root 46 not converged, maximum delta is 0.000001038977007 Root 47 not converged, maximum delta is 0.000001068203358 Root 48 not converged, maximum delta is 0.000001040857394 Root 49 not converged, maximum delta is 0.000001075603385 Root 50 not converged, maximum delta is 0.000001084859207 Root 51 not converged, maximum delta is 0.000001075998104 Root 52 not converged, maximum delta is 0.000001050975947 Root 53 not converged, maximum delta is 0.000001039404329 Root 54 not converged, maximum delta is 0.000001094464673 Root 55 not converged, maximum delta is 0.000001037461479 Root 56 not converged, maximum delta is 0.000001038266880 Root 57 not converged, maximum delta is 0.000001059517435 Root 58 not converged, maximum delta is 0.000001040373609 Root 59 not converged, maximum delta is 0.000001060961410 Root 60 not converged, maximum delta is 0.000001039580761 Root 61 not converged, maximum delta is 0.000001035364787 Root 62 not converged, maximum delta is 0.000001053590181 Root 63 not converged, maximum delta is 0.000001051034737 Root 64 not converged, maximum delta is 0.000001097453609 Root 65 not converged, maximum delta is 0.000001050220510 Root 66 not converged, maximum delta is 0.000001043555687 Root 67 not converged, maximum delta is 0.000001137247431 Root 68 not converged, maximum delta is 0.000001354477676 Root 69 not converged, maximum delta is 0.000001084602856 Root 70 not converged, maximum delta is 0.000001054688996 Root 71 not converged, maximum delta is 0.000001065220230 Root 72 not converged, maximum delta is 0.000001611841313 Root 73 not converged, maximum delta is 0.000001034690387 Root 74 not converged, maximum delta is 0.000001050369214 Root 75 not converged, maximum delta is 0.000001075094044 Root 76 not converged, maximum delta is 0.000001096334856 Root 77 not converged, maximum delta is 0.000001092715243 Root 78 not converged, maximum delta is 0.000001193867014 Root 79 not converged, maximum delta is 0.000001587718512 Root 80 not converged, maximum delta is 0.000002974031024 Root 81 not converged, maximum delta is 0.000002455821038 Root 82 not converged, maximum delta is 0.000002965102960 Root 83 not converged, maximum delta is 0.000009391300537 Root 84 not converged, maximum delta is 0.000010492015541 Root 85 not converged, maximum delta is 0.000005630388040 Root 86 not converged, maximum delta is 0.000001354083992 Root 87 not converged, maximum delta is 0.000009642289436 Root 88 not converged, maximum delta is 0.000003998879086 Root 89 not converged, maximum delta is 0.000025172903037 Root 90 not converged, maximum delta is 0.000012557182855 Root 91 not converged, maximum delta is 0.000020650140783 Root 92 not converged, maximum delta is 0.000021662068800 Root 93 not converged, maximum delta is 0.000012242103639 Root 94 not converged, maximum delta is 0.000094332721524 Root 95 not converged, maximum delta is 0.000055172392826 Root 96 not converged, maximum delta is 0.000088990359363 Root 97 not converged, maximum delta is 0.000217164470096 Root 98 not converged, maximum delta is 0.000179617012690 Root 99 not converged, maximum delta is 0.000150583502173 Root 100 not converged, maximum delta is 0.001135483729414 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036453377 Change is -0.000000000332122 Root 2 : 0.879666641324052 Change is -0.000000000386988 Root 3 : 1.262067395236294 Change is -0.000000000381111 Root 4 : 1.278512338780072 Change is -0.000000000411581 Root 5 : 1.569823465777375 Change is -0.000000000429180 Root 6 : 2.397375241232105 Change is -0.000000000351048 Root 7 : 2.403170648708255 Change is -0.000000000355972 Root 8 : 2.459710147124769 Change is -0.000000000590673 Root 9 : 2.608493175118715 Change is -0.000000000333177 Root 10 : 2.623556267401773 Change is -0.000000000370993 Root 11 : 2.633418801118689 Change is -0.000000000272874 Root 12 : 2.633927845513938 Change is -0.000000000224663 Root 13 : 2.637215966240113 Change is -0.000000000278325 Root 14 : 2.958271941753813 Change is -0.000000000255595 Root 15 : 2.960623558020922 Change is -0.000000000338330 Root 16 : 3.073883791283610 Change is -0.000000000375802 Root 17 : 3.251797783362515 Change is -0.000000000166187 Root 18 : 3.252149561947009 Change is -0.000000000237605 Root 19 : 3.255018631384020 Change is -0.000000000263623 Root 20 : 3.273130179438007 Change is -0.000000000335656 Root 21 : 3.438756965100819 Change is -0.000000000330101 Root 22 : 3.589299491631185 Change is -0.000000000544775 Root 23 : 3.681235206668528 Change is -0.000000000475052 Root 24 : 3.710340585104764 Change is -0.000000000437804 Root 25 : 3.721139930656528 Change is -0.000000000364985 Root 26 : 3.766371687931393 Change is -0.000000000418094 Root 27 : 3.871945556389635 Change is -0.000000000399163 Root 28 : 4.032223870304382 Change is -0.000000000346406 Root 29 : 4.034585342293783 Change is -0.000000000313554 Root 30 : 4.070860264939183 Change is -0.000000000496195 Root 31 : 4.128345307900648 Change is -0.000000000478552 Root 32 : 4.232456782603373 Change is -0.000000000391900 Root 33 : 4.248704942015724 Change is -0.000000000357384 Root 34 : 4.263755326785789 Change is -0.000000000241776 Root 35 : 4.267283000071253 Change is -0.000000000268534 Root 36 : 4.289231550745851 Change is -0.000000000370071 Root 37 : 4.405490772663378 Change is -0.000000000499578 Root 38 : 4.410872263787021 Change is -0.000000000379915 Root 39 : 4.445526417556348 Change is -0.000000008784169 Root 40 : 4.452597458532141 Change is -0.000000000079911 Root 41 : 4.458655852174748 Change is -0.000000000202375 Root 42 : 4.460080490574874 Change is -0.000000000431339 Root 43 : 4.583445369518661 Change is -0.000000000185254 Root 44 : 4.584109276527729 Change is -0.000000000197117 Root 45 : 4.585808618702771 Change is -0.000000000194933 Root 46 : 4.665285003718617 Change is -0.000000000416334 Root 47 : 4.709828455448288 Change is -0.000000000420950 Root 48 : 4.740061714209910 Change is -0.000000000397208 Root 49 : 4.748756711359137 Change is -0.000000000379177 Root 50 : 4.753079741142535 Change is -0.000000000403450 Root 51 : 4.757651993891558 Change is -0.000000000372104 Root 52 : 4.769405186028127 Change is -0.000000000445394 Root 53 : 4.879728777674324 Change is -0.000000000542516 Root 54 : 4.902335537560342 Change is -0.000000000622148 Root 55 : 4.911685567197591 Change is -0.000000000381493 Root 56 : 4.934773813441812 Change is -0.000000000445603 Root 57 : 4.963679596089884 Change is -0.000000000420684 Root 58 : 5.013685934641717 Change is -0.000000000383406 Root 59 : 5.017720537914555 Change is -0.000000000396909 Root 60 : 5.027910550057134 Change is -0.000000000377503 Root 61 : 5.062451436041330 Change is -0.000000000297125 Root 62 : 5.068581364996370 Change is -0.000000000316499 Root 63 : 5.076537217270870 Change is -0.000000000416984 Root 64 : 5.189708356717429 Change is -0.000000000388223 Root 65 : 5.233433756880629 Change is -0.000000000558122 Root 66 : 5.263467944294178 Change is -0.000000000430960 Root 67 : 5.282734393305283 Change is -0.000000000472391 Root 68 : 5.325664035975187 Change is -0.000000000453329 Root 69 : 5.342385715647199 Change is -0.000000000471530 Root 70 : 5.483523702891905 Change is -0.000000000468635 Root 71 : 5.497186053188970 Change is -0.000000000541672 Root 72 : 5.532203214170799 Change is -0.000000000406799 Root 73 : 5.620806990514078 Change is -0.000000000383930 Root 74 : 5.638023644628315 Change is -0.000000000365095 Root 75 : 5.638830711588185 Change is -0.000000000526480 Root 76 : 5.667133682509488 Change is -0.000000000457804 Root 77 : 5.673955397767020 Change is -0.000000000420562 Root 78 : 5.739325518591102 Change is -0.000000000848410 Root 79 : 5.751893481909381 Change is -0.000000000621955 Root 80 : 5.763152291003328 Change is -0.000000002693521 Root 81 : 5.785709452268332 Change is -0.000000000630756 Root 82 : 5.790985490790380 Change is -0.000000001465743 Root 83 : 5.877650992021467 Change is -0.000000007909284 Root 84 : 5.890179047023238 Change is -0.000000005625108 Root 85 : 5.942656796935012 Change is -0.000000000395114 Root 86 : 5.950936218654410 Change is -0.000000000469678 Root 87 : 6.024200952349292 Change is -0.000000000984349 Root 88 : 6.025133619247341 Change is -0.000000000505493 Root 89 : 6.033354978208052 Change is -0.000000005889252 Root 90 : 6.065643354865361 Change is -0.000000002724432 Root 91 : 6.071852369224237 Change is -0.000000011310301 Root 92 : 6.107183903987809 Change is -0.000000137533728 Root 93 : 6.127041539476780 Change is -0.000000002824765 Root 94 : 6.130417215093287 Change is -0.000000045646417 Root 95 : 6.157081610285336 Change is -0.000000016230786 Root 96 : 6.159465495464985 Change is -0.000000030564852 Root 97 : 6.199332699129596 Change is -0.000000579362253 Root 98 : 6.219584345116893 Change is -0.000000132908124 Root 99 : 6.278339575895111 Change is -0.000000357642682 Root 100 : 6.297203064976045 Change is -0.000004734709805 Iteration 4 Dimension 497 NMult 2096 Root 1 not converged, maximum delta is 0.000001004540601 Root 2 not converged, maximum delta is 0.000001000848052 Root 3 not converged, maximum delta is 0.000001010778996 Root 4 not converged, maximum delta is 0.000001029384794 Root 5 not converged, maximum delta is 0.000001012768886 Root 6 not converged, maximum delta is 0.000001006096140 Root 7 not converged, maximum delta is 0.000001022327488 Root 8 not converged, maximum delta is 0.000001030743085 Root 9 not converged, maximum delta is 0.000001017500755 Root 10 not converged, maximum delta is 0.000001006743396 Root 11 not converged, maximum delta is 0.000001011410563 Root 12 has converged. Root 13 not converged, maximum delta is 0.000001008523339 Root 14 not converged, maximum delta is 0.000001012677177 Root 15 not converged, maximum delta is 0.000001015082275 Root 16 not converged, maximum delta is 0.000001015911843 Root 17 not converged, maximum delta is 0.000001003115170 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001005630064 Root 20 not converged, maximum delta is 0.000001000087624 Root 21 not converged, maximum delta is 0.000001009794683 Root 22 not converged, maximum delta is 0.000001002703614 Root 23 not converged, maximum delta is 0.000001010660519 Root 24 not converged, maximum delta is 0.000001002488452 Root 25 not converged, maximum delta is 0.000001010661082 Root 26 not converged, maximum delta is 0.000001000485193 Root 27 not converged, maximum delta is 0.000001008338844 Root 28 not converged, maximum delta is 0.000001002057854 Root 29 not converged, maximum delta is 0.000001018754798 Root 30 not converged, maximum delta is 0.000001010643069 Root 31 not converged, maximum delta is 0.000001020121254 Root 32 not converged, maximum delta is 0.000001236712627 Root 33 not converged, maximum delta is 0.000001015961427 Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000101153 Root 36 not converged, maximum delta is 0.000001013826961 Root 37 not converged, maximum delta is 0.000001003325115 Root 38 not converged, maximum delta is 0.000001008263513 Root 39 not converged, maximum delta is 0.000001025596797 Root 40 not converged, maximum delta is 0.000001005696901 Root 41 not converged, maximum delta is 0.000001014719033 Root 42 not converged, maximum delta is 0.000001012060185 Root 43 not converged, maximum delta is 0.000001011136672 Root 44 not converged, maximum delta is 0.000001010853509 Root 45 not converged, maximum delta is 0.000001014583164 Root 46 not converged, maximum delta is 0.000001015713404 Root 47 not converged, maximum delta is 0.000001013250543 Root 48 not converged, maximum delta is 0.000001020187209 Root 49 not converged, maximum delta is 0.000001018648233 Root 50 not converged, maximum delta is 0.000001000289538 Root 51 not converged, maximum delta is 0.000001001510482 Root 52 not converged, maximum delta is 0.000001008436239 Root 53 not converged, maximum delta is 0.000001072363516 Root 54 not converged, maximum delta is 0.000001029565124 Root 55 not converged, maximum delta is 0.000001011045408 Root 56 not converged, maximum delta is 0.000001011119661 Root 57 not converged, maximum delta is 0.000001023672716 Root 58 not converged, maximum delta is 0.000001011257713 Root 59 not converged, maximum delta is 0.000001002866662 Root 60 not converged, maximum delta is 0.000001004221496 Root 61 not converged, maximum delta is 0.000001000508355 Root 62 has converged. Root 63 not converged, maximum delta is 0.000001013181971 Root 64 not converged, maximum delta is 0.000001014403372 Root 65 not converged, maximum delta is 0.000001022089464 Root 66 not converged, maximum delta is 0.000001001043328 Root 67 not converged, maximum delta is 0.000001013439243 Root 68 not converged, maximum delta is 0.000001349011525 Root 69 not converged, maximum delta is 0.000001018039034 Root 70 not converged, maximum delta is 0.000001008289347 Root 71 not converged, maximum delta is 0.000001025087258 Root 72 not converged, maximum delta is 0.000001076264073 Root 73 not converged, maximum delta is 0.000001008913944 Root 74 not converged, maximum delta is 0.000001048805698 Root 75 not converged, maximum delta is 0.000001037566121 Root 76 not converged, maximum delta is 0.000001009944640 Root 77 not converged, maximum delta is 0.000001016844613 Root 78 not converged, maximum delta is 0.000001027978976 Root 79 not converged, maximum delta is 0.000001495070450 Root 80 not converged, maximum delta is 0.000001041144486 Root 81 not converged, maximum delta is 0.000001012963878 Root 82 not converged, maximum delta is 0.000001026923920 Root 83 not converged, maximum delta is 0.000003523346050 Root 84 not converged, maximum delta is 0.000017958292131 Root 85 not converged, maximum delta is 0.000001031275059 Root 86 not converged, maximum delta is 0.000001009384145 Root 87 not converged, maximum delta is 0.000004015227556 Root 88 not converged, maximum delta is 0.000005750341692 Root 89 not converged, maximum delta is 0.000006612955310 Root 90 not converged, maximum delta is 0.000009882085005 Root 91 not converged, maximum delta is 0.000065167745628 Root 92 not converged, maximum delta is 0.000017081122140 Root 93 not converged, maximum delta is 0.000020035557711 Root 94 not converged, maximum delta is 0.000047377327858 Root 95 not converged, maximum delta is 0.000024266171034 Root 96 not converged, maximum delta is 0.000038305537929 Root 97 not converged, maximum delta is 0.000191393706627 Root 98 not converged, maximum delta is 0.000042507372112 Root 99 not converged, maximum delta is 0.000587742268050 Root 100 not converged, maximum delta is 0.000596703640067 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036443999 Change is -0.000000000009378 Root 2 : 0.879666641312247 Change is -0.000000000011805 Root 3 : 1.262067395225179 Change is -0.000000000011115 Root 4 : 1.278512338767112 Change is -0.000000000012960 Root 5 : 1.569823465765122 Change is -0.000000000012253 Root 6 : 2.397375241221764 Change is -0.000000000010341 Root 7 : 2.403170648695762 Change is -0.000000000012493 Root 8 : 2.459710147103146 Change is -0.000000000021623 Root 9 : 2.608493175107704 Change is -0.000000000011011 Root 10 : 2.623556267390364 Change is -0.000000000011408 Root 11 : 2.633418801109807 Change is -0.000000000008881 Root 12 : 2.633927845505683 Change is -0.000000000008255 Root 13 : 2.637215966229463 Change is -0.000000000010650 Root 14 : 2.958271941745310 Change is -0.000000000008503 Root 15 : 2.960623558007295 Change is -0.000000000013627 Root 16 : 3.073883791269477 Change is -0.000000000014133 Root 17 : 3.251797783355238 Change is -0.000000000007276 Root 18 : 3.252149561938883 Change is -0.000000000008126 Root 19 : 3.255018631375300 Change is -0.000000000008720 Root 20 : 3.273130179426375 Change is -0.000000000011632 Root 21 : 3.438756965088496 Change is -0.000000000012322 Root 22 : 3.589299491607179 Change is -0.000000000024005 Root 23 : 3.681235206652549 Change is -0.000000000015979 Root 24 : 3.710340585091059 Change is -0.000000000013705 Root 25 : 3.721139930643645 Change is -0.000000000012883 Root 26 : 3.766371687917036 Change is -0.000000000014357 Root 27 : 3.871945556373898 Change is -0.000000000015736 Root 28 : 4.032223870290445 Change is -0.000000000013938 Root 29 : 4.034585342279978 Change is -0.000000000013804 Root 30 : 4.070860264918107 Change is -0.000000000021076 Root 31 : 4.128345307871479 Change is -0.000000000029168 Root 32 : 4.232456782495946 Change is -0.000000000107427 Root 33 : 4.248704941960168 Change is -0.000000000055557 Root 34 : 4.263755326769834 Change is -0.000000000015955 Root 35 : 4.267283000058938 Change is -0.000000000012315 Root 36 : 4.289231550731153 Change is -0.000000000014698 Root 37 : 4.405490772646167 Change is -0.000000000017211 Root 38 : 4.410872263772092 Change is -0.000000000014929 Root 39 : 4.445526417343036 Change is -0.000000000213312 Root 40 : 4.452597458482987 Change is -0.000000000049154 Root 41 : 4.458655852163784 Change is -0.000000000010964 Root 42 : 4.460080490559874 Change is -0.000000000015000 Root 43 : 4.583445369509851 Change is -0.000000000008810 Root 44 : 4.584109276518626 Change is -0.000000000009104 Root 45 : 4.585808618693328 Change is -0.000000000009443 Root 46 : 4.665285003699842 Change is -0.000000000018775 Root 47 : 4.709828455431532 Change is -0.000000000016756 Root 48 : 4.740061714193698 Change is -0.000000000016212 Root 49 : 4.748756711341246 Change is -0.000000000017892 Root 50 : 4.753079741127969 Change is -0.000000000014566 Root 51 : 4.757651993874426 Change is -0.000000000017132 Root 52 : 4.769405186009012 Change is -0.000000000019116 Root 53 : 4.879728777645520 Change is -0.000000000028804 Root 54 : 4.902335537531008 Change is -0.000000000029334 Root 55 : 4.911685567181126 Change is -0.000000000016464 Root 56 : 4.934773813422997 Change is -0.000000000018816 Root 57 : 4.963679596069579 Change is -0.000000000020305 Root 58 : 5.013685934623028 Change is -0.000000000018689 Root 59 : 5.017720537897858 Change is -0.000000000016697 Root 60 : 5.027910550040097 Change is -0.000000000017037 Root 61 : 5.062451436027707 Change is -0.000000000013624 Root 62 : 5.068581364980720 Change is -0.000000000015650 Root 63 : 5.076537217252198 Change is -0.000000000018672 Root 64 : 5.189708356698763 Change is -0.000000000018666 Root 65 : 5.233433756856425 Change is -0.000000000024204 Root 66 : 5.263467944273845 Change is -0.000000000020333 Root 67 : 5.282734393283469 Change is -0.000000000021814 Root 68 : 5.325664035946313 Change is -0.000000000028874 Root 69 : 5.342385715626340 Change is -0.000000000020859 Root 70 : 5.483523702866630 Change is -0.000000000025274 Root 71 : 5.497186053156974 Change is -0.000000000031996 Root 72 : 5.532203214124208 Change is -0.000000000046592 Root 73 : 5.620806990486972 Change is -0.000000000027105 Root 74 : 5.638023644604495 Change is -0.000000000023820 Root 75 : 5.638830711548330 Change is -0.000000000039855 Root 76 : 5.667133682479388 Change is -0.000000000030100 Root 77 : 5.673955397742295 Change is -0.000000000024725 Root 78 : 5.739325518538537 Change is -0.000000000052564 Root 79 : 5.751893481835353 Change is -0.000000000074028 Root 80 : 5.763152290850254 Change is -0.000000000153074 Root 81 : 5.785709452218031 Change is -0.000000000050302 Root 82 : 5.790985490555704 Change is -0.000000000234676 Root 83 : 5.877650991158728 Change is -0.000000000862738 Root 84 : 5.890179045584127 Change is -0.000000001439110 Root 85 : 5.942656796361904 Change is -0.000000000573108 Root 86 : 5.950936218622766 Change is -0.000000000031644 Root 87 : 6.024200952191481 Change is -0.000000000157811 Root 88 : 6.025133619096637 Change is -0.000000000150704 Root 89 : 6.033354977018754 Change is -0.000000001189297 Root 90 : 6.065643353874179 Change is -0.000000000991182 Root 91 : 6.071852357244364 Change is -0.000000011979873 Root 92 : 6.107183896827192 Change is -0.000000007160617 Root 93 : 6.127041536999529 Change is -0.000000002477251 Root 94 : 6.130417199838276 Change is -0.000000015255011 Root 95 : 6.157081605753743 Change is -0.000000004531593 Root 96 : 6.159465487363800 Change is -0.000000008101185 Root 97 : 6.199331993308093 Change is -0.000000705821503 Root 98 : 6.219584322352323 Change is -0.000000022764570 Root 99 : 6.278339213989904 Change is -0.000000361905207 Root 100 : 6.297200897392870 Change is -0.000002167583175 Iteration 5 Dimension 593 NMult 2192 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000618604 Root 5 not converged, maximum delta is 0.000001014397404 Root 6 not converged, maximum delta is 0.000001000951176 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001001366757 Root 10 not converged, maximum delta is 0.000001000758025 Root 11 not converged, maximum delta is 0.000001000164911 Root 12 not converged, maximum delta is 0.000001000077005 Root 13 not converged, maximum delta is 0.000001011541526 Root 14 not converged, maximum delta is 0.000001000368673 Root 15 not converged, maximum delta is 0.000001000305989 Root 16 not converged, maximum delta is 0.000001004892806 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000792154 Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000596360 Root 22 not converged, maximum delta is 0.000001006376472 Root 23 not converged, maximum delta is 0.000001012533228 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000042572 Root 26 not converged, maximum delta is 0.000001008543919 Root 27 not converged, maximum delta is 0.000001012228178 Root 28 not converged, maximum delta is 0.000001000385032 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001002351237 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001024452823 Root 33 not converged, maximum delta is 0.000001016508461 Root 34 not converged, maximum delta is 0.000001001343083 Root 35 not converged, maximum delta is 0.000001000467034 Root 36 not converged, maximum delta is 0.000001000260996 Root 37 not converged, maximum delta is 0.000001000482203 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001010498814 Root 40 not converged, maximum delta is 0.000001015672863 Root 41 not converged, maximum delta is 0.000001000112778 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000178098 Root 46 not converged, maximum delta is 0.000001006303954 Root 47 not converged, maximum delta is 0.000001000257468 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001007319953 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000518237 Root 52 not converged, maximum delta is 0.000001001230537 Root 53 not converged, maximum delta is 0.000001001696644 Root 54 not converged, maximum delta is 0.000001006973317 Root 55 not converged, maximum delta is 0.000001006755072 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001007178111 Root 58 not converged, maximum delta is 0.000001011094656 Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000225195 Root 61 not converged, maximum delta is 0.000001000508349 Root 62 not converged, maximum delta is 0.000001000158400 Root 63 not converged, maximum delta is 0.000001000501528 Root 64 not converged, maximum delta is 0.000001000734027 Root 65 not converged, maximum delta is 0.000001009247926 Root 66 not converged, maximum delta is 0.000001000332500 Root 67 not converged, maximum delta is 0.000001012736711 Root 68 not converged, maximum delta is 0.000001124136283 Root 69 not converged, maximum delta is 0.000001011380488 Root 70 not converged, maximum delta is 0.000001000757111 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001010864033 Root 76 not converged, maximum delta is 0.000001007902031 Root 77 not converged, maximum delta is 0.000001006720307 Root 78 not converged, maximum delta is 0.000001010132782 Root 79 not converged, maximum delta is 0.000001001589119 Root 80 not converged, maximum delta is 0.000001005459452 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001001962568 Root 83 not converged, maximum delta is 0.000003547389544 Root 84 not converged, maximum delta is 0.000006079369917 Root 85 not converged, maximum delta is 0.000001013687888 Root 86 not converged, maximum delta is 0.000001002711219 Root 87 not converged, maximum delta is 0.000001904011864 Root 88 not converged, maximum delta is 0.000002694041881 Root 89 not converged, maximum delta is 0.000002755900449 Root 90 not converged, maximum delta is 0.000004360884769 Root 91 not converged, maximum delta is 0.000043099981829 Root 92 not converged, maximum delta is 0.000023045960752 Root 93 not converged, maximum delta is 0.000009424409571 Root 94 not converged, maximum delta is 0.000046479367947 Root 95 not converged, maximum delta is 0.000014460614109 Root 96 not converged, maximum delta is 0.000020761035877 Root 97 not converged, maximum delta is 0.000144794696428 Root 98 not converged, maximum delta is 0.000042037861423 Root 99 not converged, maximum delta is 0.000940368691038 Root 100 not converged, maximum delta is 0.001114594615790 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441970 Change is -0.000000000002029 Root 2 : 0.879666641310143 Change is -0.000000000002104 Root 3 : 1.262067395222574 Change is -0.000000000002605 Root 4 : 1.278512338764389 Change is -0.000000000002723 Root 5 : 1.569823465762469 Change is -0.000000000002653 Root 6 : 2.397375241218994 Change is -0.000000000002770 Root 7 : 2.403170648692870 Change is -0.000000000002892 Root 8 : 2.459710147099556 Change is -0.000000000003591 Root 9 : 2.608493175105651 Change is -0.000000000002052 Root 10 : 2.623556267388261 Change is -0.000000000002103 Root 11 : 2.633418801107896 Change is -0.000000000001912 Root 12 : 2.633927845505299 Change is -0.000000000000384 Root 13 : 2.637215966226880 Change is -0.000000000002583 Root 14 : 2.958271941743166 Change is -0.000000000002145 Root 15 : 2.960623558004641 Change is -0.000000000002654 Root 16 : 3.073883791266383 Change is -0.000000000003094 Root 17 : 3.251797783353493 Change is -0.000000000001745 Root 18 : 3.252149561938457 Change is -0.000000000000426 Root 19 : 3.255018631373196 Change is -0.000000000002103 Root 20 : 3.273130179423362 Change is -0.000000000003013 Root 21 : 3.438756965085625 Change is -0.000000000002872 Root 22 : 3.589299491602735 Change is -0.000000000004444 Root 23 : 3.681235206649223 Change is -0.000000000003326 Root 24 : 3.710340585088836 Change is -0.000000000002223 Root 25 : 3.721139930640852 Change is -0.000000000002793 Root 26 : 3.766371687913646 Change is -0.000000000003390 Root 27 : 3.871945556370477 Change is -0.000000000003421 Root 28 : 4.032223870287413 Change is -0.000000000003032 Root 29 : 4.034585342276895 Change is -0.000000000003084 Root 30 : 4.070860264913361 Change is -0.000000000004745 Root 31 : 4.128345307866446 Change is -0.000000000005034 Root 32 : 4.232456782407058 Change is -0.000000000088888 Root 33 : 4.248704941942602 Change is -0.000000000017565 Root 34 : 4.263755326768427 Change is -0.000000000001407 Root 35 : 4.267283000056045 Change is -0.000000000002893 Root 36 : 4.289231550727790 Change is -0.000000000003362 Root 37 : 4.405490772642580 Change is -0.000000000003587 Root 38 : 4.410872263769074 Change is -0.000000000003017 Root 39 : 4.445526417307939 Change is -0.000000000035097 Root 40 : 4.452597458306996 Change is -0.000000000175992 Root 41 : 4.458655852160410 Change is -0.000000000003374 Root 42 : 4.460080490556824 Change is -0.000000000003050 Root 43 : 4.583445369507302 Change is -0.000000000002549 Root 44 : 4.584109276516231 Change is -0.000000000002395 Root 45 : 4.585808618690659 Change is -0.000000000002668 Root 46 : 4.665285003695639 Change is -0.000000000004202 Root 47 : 4.709828455427429 Change is -0.000000000004103 Root 48 : 4.740061714189807 Change is -0.000000000003891 Root 49 : 4.748756711337749 Change is -0.000000000003497 Root 50 : 4.753079741124530 Change is -0.000000000003439 Root 51 : 4.757651993870345 Change is -0.000000000004081 Root 52 : 4.769405186004597 Change is -0.000000000004415 Root 53 : 4.879728777639949 Change is -0.000000000005572 Root 54 : 4.902335537525729 Change is -0.000000000005279 Root 55 : 4.911685567177508 Change is -0.000000000003618 Root 56 : 4.934773813418869 Change is -0.000000000004128 Root 57 : 4.963679596065006 Change is -0.000000000004572 Root 58 : 5.013685934619986 Change is -0.000000000003042 Root 59 : 5.017720537894395 Change is -0.000000000003463 Root 60 : 5.027910550036060 Change is -0.000000000004038 Root 61 : 5.062451436024205 Change is -0.000000000003501 Root 62 : 5.068581364980184 Change is -0.000000000000536 Root 63 : 5.076537217248267 Change is -0.000000000003930 Root 64 : 5.189708356694264 Change is -0.000000000004500 Root 65 : 5.233433756850952 Change is -0.000000000005473 Root 66 : 5.263467944269260 Change is -0.000000000004586 Root 67 : 5.282734393278960 Change is -0.000000000004509 Root 68 : 5.325664035938964 Change is -0.000000000007349 Root 69 : 5.342385715620688 Change is -0.000000000005652 Root 70 : 5.483523702861351 Change is -0.000000000005279 Root 71 : 5.497186053150529 Change is -0.000000000006445 Root 72 : 5.532203214116593 Change is -0.000000000007615 Root 73 : 5.620806990480568 Change is -0.000000000006405 Root 74 : 5.638023644598111 Change is -0.000000000006384 Root 75 : 5.638830711538423 Change is -0.000000000009907 Root 76 : 5.667133682471833 Change is -0.000000000007556 Root 77 : 5.673955397734848 Change is -0.000000000007446 Root 78 : 5.739325518529906 Change is -0.000000000008631 Root 79 : 5.751893481816633 Change is -0.000000000018720 Root 80 : 5.763152290838462 Change is -0.000000000011793 Root 81 : 5.785709452210683 Change is -0.000000000007348 Root 82 : 5.790985490538367 Change is -0.000000000017336 Root 83 : 5.877650989723766 Change is -0.000000001434963 Root 84 : 5.890179045232371 Change is -0.000000000351757 Root 85 : 5.942656796323217 Change is -0.000000000038688 Root 86 : 5.950936218614229 Change is -0.000000000008538 Root 87 : 6.024200952150753 Change is -0.000000000040728 Root 88 : 6.025133619039308 Change is -0.000000000057329 Root 89 : 6.033354976763150 Change is -0.000000000255604 Root 90 : 6.065643353692391 Change is -0.000000000181787 Root 91 : 6.071852352532512 Change is -0.000000004711852 Root 92 : 6.107183891399535 Change is -0.000000005427657 Root 93 : 6.127041536106667 Change is -0.000000000892862 Root 94 : 6.130417193435578 Change is -0.000000006402697 Root 95 : 6.157081604165651 Change is -0.000000001588092 Root 96 : 6.159465484377659 Change is -0.000000002986141 Root 97 : 6.199331728265489 Change is -0.000000265042604 Root 98 : 6.219584315275764 Change is -0.000000007076558 Root 99 : 6.278338751194082 Change is -0.000000462795822 Root 100 : 6.297198093648674 Change is -0.000002803744196 Iteration 6 Dimension 669 NMult 2268 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000112620 Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000057094 Root 5 not converged, maximum delta is 0.000001000636743 Root 6 not converged, maximum delta is 0.000001000349348 Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000129330 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000012339 Root 12 not converged, maximum delta is 0.000001000077003 Root 13 not converged, maximum delta is 0.000001005599513 Root 14 has converged. Root 15 not converged, maximum delta is 0.000001003701514 Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000053438 Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000024863 Root 22 not converged, maximum delta is 0.000001000133800 Root 23 not converged, maximum delta is 0.000001000318465 Root 24 not converged, maximum delta is 0.000001000105804 Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000111760 Root 27 not converged, maximum delta is 0.000001000617363 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001003397407 Root 33 not converged, maximum delta is 0.000001009708118 Root 34 not converged, maximum delta is 0.000001005664396 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000042739 Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001003542279 Root 40 not converged, maximum delta is 0.000001001141006 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000468862 Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000666022 Root 48 not converged, maximum delta is 0.000001001242129 Root 49 not converged, maximum delta is 0.000001011416184 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001009206458 Root 52 not converged, maximum delta is 0.000001000750647 Root 53 not converged, maximum delta is 0.000001002035906 Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000551924 Root 56 not converged, maximum delta is 0.000001000390845 Root 57 not converged, maximum delta is 0.000001005107265 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000006985 Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001008019075 Root 65 not converged, maximum delta is 0.000001000765398 Root 66 not converged, maximum delta is 0.000001000331948 Root 67 not converged, maximum delta is 0.000001000064329 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000443246 Root 70 not converged, maximum delta is 0.000001002693125 Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000302885 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001001136199 Root 77 not converged, maximum delta is 0.000001000905343 Root 78 not converged, maximum delta is 0.000001000613691 Root 79 not converged, maximum delta is 0.000001002832257 Root 80 not converged, maximum delta is 0.000001006357380 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001012029729 Root 83 not converged, maximum delta is 0.000002630855591 Root 84 not converged, maximum delta is 0.000001041451464 Root 85 not converged, maximum delta is 0.000001000990622 Root 86 not converged, maximum delta is 0.000001000453668 Root 87 not converged, maximum delta is 0.000001001335495 Root 88 not converged, maximum delta is 0.000001137151047 Root 89 not converged, maximum delta is 0.000001127165992 Root 90 not converged, maximum delta is 0.000001555922689 Root 91 not converged, maximum delta is 0.000019317858200 Root 92 not converged, maximum delta is 0.000009970908982 Root 93 not converged, maximum delta is 0.000003852741159 Root 94 not converged, maximum delta is 0.000020825343671 Root 95 not converged, maximum delta is 0.000005359739195 Root 96 not converged, maximum delta is 0.000009620160026 Root 97 not converged, maximum delta is 0.000069714903614 Root 98 not converged, maximum delta is 0.000023114394061 Root 99 not converged, maximum delta is 0.001041478446526 Root 100 not converged, maximum delta is 0.000700180946691 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441848 Change is -0.000000000000122 Root 2 : 0.879666641309570 Change is -0.000000000000573 Root 3 : 1.262067395222417 Change is -0.000000000000157 Root 4 : 1.278512338763242 Change is -0.000000000001146 Root 5 : 1.569823465761243 Change is -0.000000000001226 Root 6 : 2.397375241218228 Change is -0.000000000000766 Root 7 : 2.403170648692485 Change is -0.000000000000386 Root 8 : 2.459710147099520 Change is -0.000000000000036 Root 9 : 2.608493175104711 Change is -0.000000000000940 Root 10 : 2.623556267387074 Change is -0.000000000001187 Root 11 : 2.633418801106960 Change is -0.000000000000936 Root 12 : 2.633927845503583 Change is -0.000000000001717 Root 13 : 2.637215966225720 Change is -0.000000000001159 Root 14 : 2.958271941742205 Change is -0.000000000000961 Root 15 : 2.960623558003813 Change is -0.000000000000828 Root 16 : 3.073883791264718 Change is -0.000000000001665 Root 17 : 3.251797783353346 Change is -0.000000000000148 Root 18 : 3.252149561936882 Change is -0.000000000001575 Root 19 : 3.255018631373142 Change is -0.000000000000054 Root 20 : 3.273130179423205 Change is -0.000000000000157 Root 21 : 3.438756965084477 Change is -0.000000000001148 Root 22 : 3.589299491601353 Change is -0.000000000001382 Root 23 : 3.681235206647914 Change is -0.000000000001309 Root 24 : 3.710340585088705 Change is -0.000000000000131 Root 25 : 3.721139930639586 Change is -0.000000000001266 Root 26 : 3.766371687912514 Change is -0.000000000001133 Root 27 : 3.871945556368828 Change is -0.000000000001649 Root 28 : 4.032223870286181 Change is -0.000000000001232 Root 29 : 4.034585342276737 Change is -0.000000000000158 Root 30 : 4.070860264911541 Change is -0.000000000001820 Root 31 : 4.128345307866285 Change is -0.000000000000161 Root 32 : 4.232456782390132 Change is -0.000000000016926 Root 33 : 4.248704941938979 Change is -0.000000000003622 Root 34 : 4.263755326764966 Change is -0.000000000003461 Root 35 : 4.267283000054952 Change is -0.000000000001092 Root 36 : 4.289231550726232 Change is -0.000000000001559 Root 37 : 4.405490772641095 Change is -0.000000000001484 Root 38 : 4.410872263768819 Change is -0.000000000000255 Root 39 : 4.445526417300331 Change is -0.000000000007608 Root 40 : 4.452597458300527 Change is -0.000000000006469 Root 41 : 4.458655852159466 Change is -0.000000000000944 Root 42 : 4.460080490556600 Change is -0.000000000000224 Root 43 : 4.583445369506934 Change is -0.000000000000369 Root 44 : 4.584109276515989 Change is -0.000000000000242 Root 45 : 4.585808618689367 Change is -0.000000000001292 Root 46 : 4.665285003694180 Change is -0.000000000001459 Root 47 : 4.709828455425741 Change is -0.000000000001687 Root 48 : 4.740061714189509 Change is -0.000000000000298 Root 49 : 4.748756711336473 Change is -0.000000000001276 Root 50 : 4.753079741124368 Change is -0.000000000000162 Root 51 : 4.757651993868701 Change is -0.000000000001643 Root 52 : 4.769405186002833 Change is -0.000000000001763 Root 53 : 4.879728777637835 Change is -0.000000000002113 Root 54 : 4.902335537523834 Change is -0.000000000001895 Root 55 : 4.911685567176045 Change is -0.000000000001462 Root 56 : 4.934773813418612 Change is -0.000000000000257 Root 57 : 4.963679596063164 Change is -0.000000000001842 Root 58 : 5.013685934618783 Change is -0.000000000001202 Root 59 : 5.017720537894165 Change is -0.000000000000230 Root 60 : 5.027910550034489 Change is -0.000000000001571 Root 61 : 5.062451436022740 Change is -0.000000000001466 Root 62 : 5.068581364976691 Change is -0.000000000003493 Root 63 : 5.076537217246495 Change is -0.000000000001773 Root 64 : 5.189708356692210 Change is -0.000000000002054 Root 65 : 5.233433756849067 Change is -0.000000000001886 Root 66 : 5.263467944267209 Change is -0.000000000002051 Root 67 : 5.282734393277109 Change is -0.000000000001851 Root 68 : 5.325664035936344 Change is -0.000000000002620 Root 69 : 5.342385715617993 Change is -0.000000000002696 Root 70 : 5.483523702859100 Change is -0.000000000002251 Root 71 : 5.497186053150123 Change is -0.000000000000406 Root 72 : 5.532203214116201 Change is -0.000000000000391 Root 73 : 5.620806990480061 Change is -0.000000000000508 Root 74 : 5.638023644597632 Change is -0.000000000000480 Root 75 : 5.638830711534788 Change is -0.000000000003635 Root 76 : 5.667133682468497 Change is -0.000000000003336 Root 77 : 5.673955397732065 Change is -0.000000000002783 Root 78 : 5.739325518526256 Change is -0.000000000003650 Root 79 : 5.751893481810330 Change is -0.000000000006303 Root 80 : 5.763152290835015 Change is -0.000000000003446 Root 81 : 5.785709452210294 Change is -0.000000000000389 Root 82 : 5.790985490533044 Change is -0.000000000005323 Root 83 : 5.877650989134139 Change is -0.000000000589627 Root 84 : 5.890179045174389 Change is -0.000000000057982 Root 85 : 5.942656796312819 Change is -0.000000000010398 Root 86 : 5.950936218611372 Change is -0.000000000002856 Root 87 : 6.024200952137857 Change is -0.000000000012896 Root 88 : 6.025133619022523 Change is -0.000000000016785 Root 89 : 6.033354976693786 Change is -0.000000000069365 Root 90 : 6.065643353615025 Change is -0.000000000077367 Root 91 : 6.071852350907317 Change is -0.000000001625195 Root 92 : 6.107183890294928 Change is -0.000000001104607 Root 93 : 6.127041535907815 Change is -0.000000000198851 Root 94 : 6.130417191752811 Change is -0.000000001682767 Root 95 : 6.157081603674047 Change is -0.000000000491604 Root 96 : 6.159465483471702 Change is -0.000000000905957 Root 97 : 6.199331655988572 Change is -0.000000072276917 Root 98 : 6.219584312610886 Change is -0.000000002664878 Root 99 : 6.278338284252205 Change is -0.000000466941878 Root 100 : 6.297197114734510 Change is -0.000000978914165 Iteration 7 Dimension 733 NMult 2332 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000139746 Root 3 not converged, maximum delta is 0.000001000199327 Root 4 not converged, maximum delta is 0.000001000221636 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001008862748 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000139706 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000030107 Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000974241 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000365245 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001002199583 Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000084795 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000011097 Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000139237 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000531779 Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000665207 Root 48 not converged, maximum delta is 0.000001000527550 Root 49 not converged, maximum delta is 0.000001000571818 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001001916959 Root 52 not converged, maximum delta is 0.000001003553372 Root 53 not converged, maximum delta is 0.000001012777089 Root 54 not converged, maximum delta is 0.000001000133787 Root 55 not converged, maximum delta is 0.000001000390131 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000809410 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000118386 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000085050 Root 66 not converged, maximum delta is 0.000001000259167 Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000415678 Root 70 not converged, maximum delta is 0.000001000103888 Root 71 not converged, maximum delta is 0.000001000048411 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000320134 Root 74 not converged, maximum delta is 0.000001002669764 Root 75 not converged, maximum delta is 0.000001000376608 Root 76 not converged, maximum delta is 0.000001000103101 Root 77 not converged, maximum delta is 0.000001000316555 Root 78 not converged, maximum delta is 0.000001012287565 Root 79 not converged, maximum delta is 0.000001000086866 Root 80 not converged, maximum delta is 0.000001000433835 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000122790 Root 83 not converged, maximum delta is 0.000001168835682 Root 84 not converged, maximum delta is 0.000001003214256 Root 85 has converged. Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000313702 Root 88 not converged, maximum delta is 0.000001017996898 Root 89 not converged, maximum delta is 0.000001001538258 Root 90 not converged, maximum delta is 0.000001082355328 Root 91 not converged, maximum delta is 0.000005734372158 Root 92 not converged, maximum delta is 0.000003123884783 Root 93 not converged, maximum delta is 0.000001317938425 Root 94 not converged, maximum delta is 0.000007089223735 Root 95 not converged, maximum delta is 0.000002598512419 Root 96 not converged, maximum delta is 0.000004562368776 Root 97 not converged, maximum delta is 0.000052421468026 Root 98 not converged, maximum delta is 0.000008340759811 Root 99 not converged, maximum delta is 0.000713520053256 Root 100 not converged, maximum delta is 0.000601989950515 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441217 Change is -0.000000000000631 Root 2 : 0.879666641308817 Change is -0.000000000000753 Root 3 : 1.262067395221988 Change is -0.000000000000429 Root 4 : 1.278512338762751 Change is -0.000000000000492 Root 5 : 1.569823465760179 Change is -0.000000000001064 Root 6 : 2.397375241217942 Change is -0.000000000000286 Root 7 : 2.403170648692145 Change is -0.000000000000340 Root 8 : 2.459710147098182 Change is -0.000000000001338 Root 9 : 2.608493175104494 Change is -0.000000000000217 Root 10 : 2.623556267386914 Change is -0.000000000000160 Root 11 : 2.633418801106348 Change is -0.000000000000611 Root 12 : 2.633927845502901 Change is -0.000000000000682 Root 13 : 2.637215966225169 Change is -0.000000000000552 Root 14 : 2.958271941742170 Change is -0.000000000000034 Root 15 : 2.960623558003291 Change is -0.000000000000523 Root 16 : 3.073883791264794 Change is 0.000000000000076 Root 17 : 3.251797783353082 Change is -0.000000000000264 Root 18 : 3.252149561936021 Change is -0.000000000000861 Root 19 : 3.255018631372902 Change is -0.000000000000240 Root 20 : 3.273130179422856 Change is -0.000000000000349 Root 21 : 3.438756965083488 Change is -0.000000000000989 Root 22 : 3.589299491600553 Change is -0.000000000000800 Root 23 : 3.681235206647126 Change is -0.000000000000788 Root 24 : 3.710340585087792 Change is -0.000000000000913 Root 25 : 3.721139930639233 Change is -0.000000000000353 Root 26 : 3.766371687911850 Change is -0.000000000000664 Root 27 : 3.871945556367880 Change is -0.000000000000949 Root 28 : 4.032223870286098 Change is -0.000000000000082 Root 29 : 4.034585342276580 Change is -0.000000000000157 Root 30 : 4.070860264911434 Change is -0.000000000000107 Root 31 : 4.128345307866115 Change is -0.000000000000169 Root 32 : 4.232456782385920 Change is -0.000000000004213 Root 33 : 4.248704941938072 Change is -0.000000000000907 Root 34 : 4.263755326763906 Change is -0.000000000001060 Root 35 : 4.267283000054806 Change is -0.000000000000147 Root 36 : 4.289231550725521 Change is -0.000000000000711 Root 37 : 4.405490772640901 Change is -0.000000000000195 Root 38 : 4.410872263768645 Change is -0.000000000000174 Root 39 : 4.445526417297612 Change is -0.000000000002720 Root 40 : 4.452597458298819 Change is -0.000000000001708 Root 41 : 4.458655852159338 Change is -0.000000000000128 Root 42 : 4.460080490556487 Change is -0.000000000000113 Root 43 : 4.583445369506756 Change is -0.000000000000177 Root 44 : 4.584109276515863 Change is -0.000000000000125 Root 45 : 4.585808618688564 Change is -0.000000000000803 Root 46 : 4.665285003694002 Change is -0.000000000000178 Root 47 : 4.709828455424820 Change is -0.000000000000922 Root 48 : 4.740061714187725 Change is -0.000000000001784 Root 49 : 4.748756711335663 Change is -0.000000000000810 Root 50 : 4.753079741124240 Change is -0.000000000000128 Root 51 : 4.757651993868016 Change is -0.000000000000687 Root 52 : 4.769405186001958 Change is -0.000000000000876 Root 53 : 4.879728777636772 Change is -0.000000000001063 Root 54 : 4.902335537523697 Change is -0.000000000000137 Root 55 : 4.911685567175298 Change is -0.000000000000747 Root 56 : 4.934773813417030 Change is -0.000000000001582 Root 57 : 4.963679596062401 Change is -0.000000000000764 Root 58 : 5.013685934618604 Change is -0.000000000000179 Root 59 : 5.017720537894053 Change is -0.000000000000112 Root 60 : 5.027910550034277 Change is -0.000000000000212 Root 61 : 5.062451436022015 Change is -0.000000000000724 Root 62 : 5.068581364976564 Change is -0.000000000000128 Root 63 : 5.076537217246327 Change is -0.000000000000168 Root 64 : 5.189708356691280 Change is -0.000000000000930 Root 65 : 5.233433756848279 Change is -0.000000000000788 Root 66 : 5.263467944265917 Change is -0.000000000001292 Root 67 : 5.282734393276104 Change is -0.000000000001005 Root 68 : 5.325664035936086 Change is -0.000000000000259 Root 69 : 5.342385715616864 Change is -0.000000000001128 Root 70 : 5.483523702857933 Change is -0.000000000001168 Root 71 : 5.497186053149857 Change is -0.000000000000266 Root 72 : 5.532203214113592 Change is -0.000000000002609 Root 73 : 5.620806990479672 Change is -0.000000000000389 Root 74 : 5.638023644596672 Change is -0.000000000000959 Root 75 : 5.638830711534458 Change is -0.000000000000330 Root 76 : 5.667133682466946 Change is -0.000000000001551 Root 77 : 5.673955397730801 Change is -0.000000000001264 Root 78 : 5.739325518524169 Change is -0.000000000002088 Root 79 : 5.751893481807150 Change is -0.000000000003180 Root 80 : 5.763152290833538 Change is -0.000000000001477 Root 81 : 5.785709452210007 Change is -0.000000000000287 Root 82 : 5.790985490530700 Change is -0.000000000002344 Root 83 : 5.877650989043712 Change is -0.000000000090427 Root 84 : 5.890179045167213 Change is -0.000000000007175 Root 85 : 5.942656796308484 Change is -0.000000000004335 Root 86 : 5.950936218610055 Change is -0.000000000001316 Root 87 : 6.024200952133726 Change is -0.000000000004131 Root 88 : 6.025133619016880 Change is -0.000000000005643 Root 89 : 6.033354976669580 Change is -0.000000000024205 Root 90 : 6.065643353561014 Change is -0.000000000054011 Root 91 : 6.071852350459833 Change is -0.000000000447485 Root 92 : 6.107183890077414 Change is -0.000000000217513 Root 93 : 6.127041535854435 Change is -0.000000000053380 Root 94 : 6.130417191339860 Change is -0.000000000412951 Root 95 : 6.157081603521089 Change is -0.000000000152958 Root 96 : 6.159465483200163 Change is -0.000000000271538 Root 97 : 6.199331632332027 Change is -0.000000023656545 Root 98 : 6.219584311572206 Change is -0.000000001038680 Root 99 : 6.278337962921502 Change is -0.000000321330702 Root 100 : 6.297196584836247 Change is -0.000000529898263 Iteration 8 Dimension 786 NMult 2385 Root 1 not converged, maximum delta is 0.000001000594689 Root 2 not converged, maximum delta is 0.000001000139746 Root 3 not converged, maximum delta is 0.000001000199319 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000091409 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000209689 Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000287465 Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000386425 Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000108216 Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000038560 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000114541 Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000224821 Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000171709 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001003706153 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000685443 Root 53 not converged, maximum delta is 0.000001000358569 Root 54 not converged, maximum delta is 0.000001000097669 Root 55 not converged, maximum delta is 0.000001000963459 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000161266 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000765025 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000150772 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001001437674 Root 72 not converged, maximum delta is 0.000001000084513 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001013641253 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000103122 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000063201 Root 79 not converged, maximum delta is 0.000001001016536 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001006020181 Root 84 not converged, maximum delta is 0.000001003615444 Root 85 not converged, maximum delta is 0.000001000106481 Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000204691 Root 88 not converged, maximum delta is 0.000001003489581 Root 89 not converged, maximum delta is 0.000001001681410 Root 90 not converged, maximum delta is 0.000001008811554 Root 91 not converged, maximum delta is 0.000004073287413 Root 92 not converged, maximum delta is 0.000001324510477 Root 93 not converged, maximum delta is 0.000001007099356 Root 94 not converged, maximum delta is 0.000002781153555 Root 95 not converged, maximum delta is 0.000001891882135 Root 96 not converged, maximum delta is 0.000002195826272 Root 97 not converged, maximum delta is 0.000041073205888 Root 98 not converged, maximum delta is 0.000006851720879 Root 99 not converged, maximum delta is 0.000253650605426 Root 100 not converged, maximum delta is 0.000791406304598 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441752 Change is 0.000000000000534 Root 2 : 0.879666641307612 Change is -0.000000000001206 Root 3 : 1.262067395221027 Change is -0.000000000000961 Root 4 : 1.278512338762225 Change is -0.000000000000526 Root 5 : 1.569823465760614 Change is 0.000000000000435 Root 6 : 2.397375241217188 Change is -0.000000000000754 Root 7 : 2.403170648691965 Change is -0.000000000000180 Root 8 : 2.459710147097589 Change is -0.000000000000594 Root 9 : 2.608493175104357 Change is -0.000000000000137 Root 10 : 2.623556267386679 Change is -0.000000000000236 Root 11 : 2.633418801105878 Change is -0.000000000000470 Root 12 : 2.633927845502812 Change is -0.000000000000089 Root 13 : 2.637215966224999 Change is -0.000000000000170 Root 14 : 2.958271941741536 Change is -0.000000000000634 Root 15 : 2.960623558003121 Change is -0.000000000000169 Root 16 : 3.073883791263795 Change is -0.000000000000999 Root 17 : 3.251797783352991 Change is -0.000000000000090 Root 18 : 3.252149561935985 Change is -0.000000000000035 Root 19 : 3.255018631372741 Change is -0.000000000000161 Root 20 : 3.273130179421462 Change is -0.000000000001394 Root 21 : 3.438756965083510 Change is 0.000000000000022 Root 22 : 3.589299491600169 Change is -0.000000000000384 Root 23 : 3.681235206646956 Change is -0.000000000000171 Root 24 : 3.710340585087269 Change is -0.000000000000523 Root 25 : 3.721139930639211 Change is -0.000000000000022 Root 26 : 3.766371687911691 Change is -0.000000000000159 Root 27 : 3.871945556367770 Change is -0.000000000000110 Root 28 : 4.032223870285945 Change is -0.000000000000153 Root 29 : 4.034585342276447 Change is -0.000000000000133 Root 30 : 4.070860264911181 Change is -0.000000000000254 Root 31 : 4.128345307865883 Change is -0.000000000000232 Root 32 : 4.232456782385778 Change is -0.000000000000140 Root 33 : 4.248704941937911 Change is -0.000000000000162 Root 34 : 4.263755326763790 Change is -0.000000000000116 Root 35 : 4.267283000054691 Change is -0.000000000000115 Root 36 : 4.289231550725052 Change is -0.000000000000469 Root 37 : 4.405490772640764 Change is -0.000000000000137 Root 38 : 4.410872263768497 Change is -0.000000000000148 Root 39 : 4.445526417296001 Change is -0.000000000001610 Root 40 : 4.452597458298515 Change is -0.000000000000305 Root 41 : 4.458655852159096 Change is -0.000000000000242 Root 42 : 4.460080490556279 Change is -0.000000000000208 Root 43 : 4.583445369506551 Change is -0.000000000000205 Root 44 : 4.584109276515631 Change is -0.000000000000231 Root 45 : 4.585808618687950 Change is -0.000000000000615 Root 46 : 4.665285003693783 Change is -0.000000000000219 Root 47 : 4.709828455424216 Change is -0.000000000000603 Root 48 : 4.740061714187002 Change is -0.000000000000723 Root 49 : 4.748756711335275 Change is -0.000000000000388 Root 50 : 4.753079741124087 Change is -0.000000000000153 Root 51 : 4.757651993867377 Change is -0.000000000000638 Root 52 : 4.769405186001314 Change is -0.000000000000644 Root 53 : 4.879728777635970 Change is -0.000000000000802 Root 54 : 4.902335537522621 Change is -0.000000000001076 Root 55 : 4.911685567174736 Change is -0.000000000000563 Root 56 : 4.934773813416818 Change is -0.000000000000212 Root 57 : 4.963679596061730 Change is -0.000000000000671 Root 58 : 5.013685934618416 Change is -0.000000000000188 Root 59 : 5.017720537893918 Change is -0.000000000000135 Root 60 : 5.027910550034137 Change is -0.000000000000140 Root 61 : 5.062451436021453 Change is -0.000000000000563 Root 62 : 5.068581364976345 Change is -0.000000000000218 Root 63 : 5.076537217246123 Change is -0.000000000000203 Root 64 : 5.189708356691157 Change is -0.000000000000122 Root 65 : 5.233433756847734 Change is -0.000000000000545 Root 66 : 5.263467944265096 Change is -0.000000000000822 Root 67 : 5.282734393275945 Change is -0.000000000000159 Root 68 : 5.325664035935882 Change is -0.000000000000203 Root 69 : 5.342385715616077 Change is -0.000000000000787 Root 70 : 5.483523702857206 Change is -0.000000000000727 Root 71 : 5.497186053147336 Change is -0.000000000002522 Root 72 : 5.532203214113370 Change is -0.000000000000222 Root 73 : 5.620806990477457 Change is -0.000000000002214 Root 74 : 5.638023644593043 Change is -0.000000000003630 Root 75 : 5.638830711532814 Change is -0.000000000001644 Root 76 : 5.667133682465956 Change is -0.000000000000989 Root 77 : 5.673955397730102 Change is -0.000000000000699 Root 78 : 5.739325518523171 Change is -0.000000000000997 Root 79 : 5.751893481805319 Change is -0.000000000001831 Root 80 : 5.763152290832743 Change is -0.000000000000795 Root 81 : 5.785709452209821 Change is -0.000000000000185 Root 82 : 5.790985490529387 Change is -0.000000000001313 Root 83 : 5.877650989028535 Change is -0.000000000015177 Root 84 : 5.890179045156938 Change is -0.000000000010276 Root 85 : 5.942656796308217 Change is -0.000000000000267 Root 86 : 5.950936218609908 Change is -0.000000000000147 Root 87 : 6.024200952131594 Change is -0.000000000002132 Root 88 : 6.025133619013189 Change is -0.000000000003691 Root 89 : 6.033354976653810 Change is -0.000000000015770 Root 90 : 6.065643353526335 Change is -0.000000000034679 Root 91 : 6.071852350283414 Change is -0.000000000176419 Root 92 : 6.107183890004950 Change is -0.000000000072465 Root 93 : 6.127041535836148 Change is -0.000000000018287 Root 94 : 6.130417191194270 Change is -0.000000000145591 Root 95 : 6.157081603460173 Change is -0.000000000060915 Root 96 : 6.159465483099197 Change is -0.000000000100967 Root 97 : 6.199331623578365 Change is -0.000000008753662 Root 98 : 6.219584311024584 Change is -0.000000000547622 Root 99 : 6.278337843496346 Change is -0.000000119425156 Root 100 : 6.297196034015158 Change is -0.000000550821088 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 143 NMult 2528 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195714449 Root 2 : 0.879666808278287 Root 3 : 1.262067549278274 Root 4 : 1.278512485135748 Root 5 : 1.569823625445171 Root 6 : 2.397375398691838 Root 7 : 2.403170789692313 Root 8 : 2.459710297744302 Root 9 : 2.608493338936769 Root 10 : 2.623556434302852 Root 11 : 2.633418945349622 Root 12 : 2.633927980083415 Root 13 : 2.637216112314589 Root 14 : 2.958272084117376 Root 15 : 2.960623697871141 Root 16 : 3.073883947991003 Root 17 : 3.251797911196374 Root 18 : 3.252149696298094 Root 19 : 3.255018761543631 Root 20 : 3.273130338640746 Root 21 : 3.438757117700090 Root 22 : 3.589299635541816 Root 23 : 3.681235363598512 Root 24 : 3.710340738368529 Root 25 : 3.721140076940869 Root 26 : 3.766371836646963 Root 27 : 3.871945715635348 Root 28 : 4.032224019751738 Root 29 : 4.034585482294789 Root 30 : 4.070860414597257 Root 31 : 4.128345454550277 Root 32 : 4.232456947255036 Root 33 : 4.248705099477022 Root 34 : 4.263755467014139 Root 35 : 4.267283140782178 Root 36 : 4.289231708504528 Root 37 : 4.405490948360024 Root 38 : 4.410872429256062 Root 39 : 4.445526562789208 Root 40 : 4.452597589406079 Root 41 : 4.458655968558612 Root 42 : 4.460080652567337 Root 43 : 4.583445507427029 Root 44 : 4.584109405336331 Root 45 : 4.585808732376172 Root 46 : 4.665285149671401 Root 47 : 4.709828610450281 Root 48 : 4.740061877267626 Root 49 : 4.748756859219628 Root 50 : 4.753079893527626 Root 51 : 4.757652153653610 Root 52 : 4.769405335216144 Root 53 : 4.879728907269290 Root 54 : 4.902335688466875 Root 55 : 4.911685713651822 Root 56 : 4.934773975852580 Root 57 : 4.963679752660527 Root 58 : 5.013686078841817 Root 59 : 5.017720685768564 Root 60 : 5.027910706953694 Root 61 : 5.062451581406418 Root 62 : 5.068581507048667 Root 63 : 5.076537375433789 Root 64 : 5.189708509211896 Root 65 : 5.233433903447853 Root 66 : 5.263468086888773 Root 67 : 5.282734532803011 Root 68 : 5.325664184229816 Root 69 : 5.342385868476162 Root 70 : 5.483523872186891 Root 71 : 5.497186215341990 Root 72 : 5.532203366767157 Root 73 : 5.620807137071542 Root 74 : 5.638023796383124 Root 75 : 5.638830878826875 Root 76 : 5.667133829472958 Root 77 : 5.673955563840060 Root 78 : 5.739325682050283 Root 79 : 5.751893640495940 Root 80 : 5.763152459999032 Root 81 : 5.785709603917811 Root 82 : 5.790985637267252 Root 83 : 5.877651144752627 Root 84 : 5.890179192278805 Root 85 : 5.942656961967039 Root 86 : 5.950936377667430 Root 87 : 6.024201098968145 Root 88 : 6.025133747086062 Root 89 : 6.033355123956923 Root 90 : 6.065643504187779 Root 91 : 6.071852507117891 Root 92 : 6.107184049793125 Root 93 : 6.127041668853252 Root 94 : 6.130417329534141 Root 95 : 6.157081742537247 Root 96 : 6.159465625419696 Root 97 : 6.199331772437706 Root 98 : 6.219584454170925 Root 99 : 6.278337978773121 Root 100 : 6.297195899178775 Iteration 2 Dimension 243 NMult 2628 Root 1 not converged, maximum delta is 0.000001067729998 Root 2 not converged, maximum delta is 0.000001121626140 Root 3 not converged, maximum delta is 0.000001142717661 Root 4 not converged, maximum delta is 0.000001093731918 Root 5 not converged, maximum delta is 0.000001095954276 Root 6 not converged, maximum delta is 0.000001055939433 Root 7 not converged, maximum delta is 0.000001028820713 Root 8 not converged, maximum delta is 0.000001124039055 Root 9 not converged, maximum delta is 0.000001064835593 Root 10 not converged, maximum delta is 0.000001074945706 Root 11 not converged, maximum delta is 0.000007984582863 Root 12 not converged, maximum delta is 0.000008306103799 Root 13 not converged, maximum delta is 0.000001060552121 Root 14 not converged, maximum delta is 0.000001048194723 Root 15 not converged, maximum delta is 0.000001048085112 Root 16 not converged, maximum delta is 0.000001084206621 Root 17 not converged, maximum delta is 0.000002636513366 Root 18 not converged, maximum delta is 0.000002724704085 Root 19 not converged, maximum delta is 0.000002331867551 Root 20 not converged, maximum delta is 0.000001121370384 Root 21 not converged, maximum delta is 0.000001042079450 Root 22 not converged, maximum delta is 0.000001070500383 Root 23 not converged, maximum delta is 0.000001158984482 Root 24 not converged, maximum delta is 0.000001054342694 Root 25 not converged, maximum delta is 0.000001050314160 Root 26 not converged, maximum delta is 0.000001061933759 Root 27 not converged, maximum delta is 0.000001069336486 Root 28 not converged, maximum delta is 0.000001044767918 Root 29 not converged, maximum delta is 0.000001129411790 Root 30 not converged, maximum delta is 0.000001085134378 Root 31 not converged, maximum delta is 0.000001039002152 Root 32 not converged, maximum delta is 0.000001103194221 Root 33 not converged, maximum delta is 0.000001051706508 Root 34 not converged, maximum delta is 0.000001034397420 Root 35 not converged, maximum delta is 0.000001042022017 Root 36 not converged, maximum delta is 0.000001059361327 Root 37 not converged, maximum delta is 0.000001428559811 Root 38 not converged, maximum delta is 0.000001427616841 Root 39 not converged, maximum delta is 0.000023617568474 Root 40 not converged, maximum delta is 0.000001882083161 Root 41 not converged, maximum delta is 0.000002807839765 Root 42 not converged, maximum delta is 0.000003375840162 Root 43 not converged, maximum delta is 0.000011421541943 Root 44 not converged, maximum delta is 0.000011761759586 Root 45 not converged, maximum delta is 0.000003394992338 Root 46 not converged, maximum delta is 0.000001074130293 Root 47 not converged, maximum delta is 0.000001262871407 Root 48 not converged, maximum delta is 0.000001050420668 Root 49 not converged, maximum delta is 0.000001139836168 Root 50 not converged, maximum delta is 0.000001082567953 Root 51 not converged, maximum delta is 0.000001088121868 Root 52 not converged, maximum delta is 0.000001054669776 Root 53 not converged, maximum delta is 0.000001114353379 Root 54 not converged, maximum delta is 0.000001111231904 Root 55 not converged, maximum delta is 0.000001061537600 Root 56 not converged, maximum delta is 0.000001058383657 Root 57 not converged, maximum delta is 0.000001115685190 Root 58 not converged, maximum delta is 0.000002887957883 Root 59 not converged, maximum delta is 0.000002528047742 Root 60 not converged, maximum delta is 0.000001076963291 Root 61 not converged, maximum delta is 0.000001029152225 Root 62 not converged, maximum delta is 0.000001119556777 Root 63 not converged, maximum delta is 0.000001142333604 Root 64 not converged, maximum delta is 0.000001150476680 Root 65 not converged, maximum delta is 0.000001114266749 Root 66 not converged, maximum delta is 0.000001151873777 Root 67 not converged, maximum delta is 0.000001159439614 Root 68 not converged, maximum delta is 0.000001110777752 Root 69 not converged, maximum delta is 0.000001557131426 Root 70 not converged, maximum delta is 0.000001094295783 Root 71 not converged, maximum delta is 0.000001073245839 Root 72 not converged, maximum delta is 0.000001100198092 Root 73 not converged, maximum delta is 0.000001041483779 Root 74 not converged, maximum delta is 0.000001443317629 Root 75 not converged, maximum delta is 0.000001846960202 Root 76 not converged, maximum delta is 0.000001256518065 Root 77 not converged, maximum delta is 0.000001084197843 Root 78 not converged, maximum delta is 0.000001569096299 Root 79 not converged, maximum delta is 0.000001070502977 Root 80 not converged, maximum delta is 0.000002895502669 Root 81 not converged, maximum delta is 0.000001318460335 Root 82 not converged, maximum delta is 0.000002126688417 Root 83 not converged, maximum delta is 0.000006570943210 Root 84 not converged, maximum delta is 0.000002091305756 Root 85 not converged, maximum delta is 0.000004044417636 Root 86 not converged, maximum delta is 0.000002497475225 Root 87 not converged, maximum delta is 0.000002650988521 Root 88 not converged, maximum delta is 0.000001198456767 Root 89 not converged, maximum delta is 0.000001668550195 Root 90 not converged, maximum delta is 0.000002707201015 Root 91 not converged, maximum delta is 0.000005061504647 Root 92 not converged, maximum delta is 0.000022553190059 Root 93 not converged, maximum delta is 0.000001042264955 Root 94 not converged, maximum delta is 0.000001158706311 Root 95 not converged, maximum delta is 0.000001050304486 Root 96 not converged, maximum delta is 0.000001076027272 Root 97 not converged, maximum delta is 0.000003060391944 Root 98 not converged, maximum delta is 0.000001765558564 Root 99 not converged, maximum delta is 0.000009616793579 Root 100 not converged, maximum delta is 0.000102322375608 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036783831 Change is -0.000000158930618 Root 2 : 0.879666641715008 Change is -0.000000166563279 Root 3 : 1.262067395618981 Change is -0.000000153659293 Root 4 : 1.278512339200377 Change is -0.000000145935371 Root 5 : 1.569823466205101 Change is -0.000000159240069 Root 6 : 2.397375241582879 Change is -0.000000157108959 Root 7 : 2.403170649056673 Change is -0.000000140635640 Root 8 : 2.459710147688445 Change is -0.000000150055858 Root 9 : 2.608493175446524 Change is -0.000000163490245 Root 10 : 2.623556267758830 Change is -0.000000166544022 Root 11 : 2.633418801384790 Change is -0.000000143964831 Root 12 : 2.633927845736181 Change is -0.000000134347234 Root 13 : 2.637215966502197 Change is -0.000000145812391 Root 14 : 2.958271942008184 Change is -0.000000142109192 Root 15 : 2.960623558359791 Change is -0.000000139511350 Root 16 : 3.073883791648116 Change is -0.000000156342888 Root 17 : 3.251797783516908 Change is -0.000000127679466 Root 18 : 3.252149562172329 Change is -0.000000134125764 Root 19 : 3.255018631638288 Change is -0.000000129905343 Root 20 : 3.273130179768320 Change is -0.000000158872426 Root 21 : 3.438756965411617 Change is -0.000000152288472 Root 22 : 3.589299492194126 Change is -0.000000143347690 Root 23 : 3.681235207136833 Change is -0.000000156461679 Root 24 : 3.710340585542077 Change is -0.000000152826452 Root 25 : 3.721139931001616 Change is -0.000000145939253 Root 26 : 3.766371688353445 Change is -0.000000148293518 Root 27 : 3.871945556771463 Change is -0.000000158863885 Root 28 : 4.032223870626136 Change is -0.000000149125603 Root 29 : 4.034585342600298 Change is -0.000000139694491 Root 30 : 4.070860265420848 Change is -0.000000149176409 Root 31 : 4.128345308376087 Change is -0.000000146174190 Root 32 : 4.232456782955378 Change is -0.000000164299659 Root 33 : 4.248704942326335 Change is -0.000000157150687 Root 34 : 4.263755327009945 Change is -0.000000140004194 Root 35 : 4.267283000329110 Change is -0.000000140453068 Root 36 : 4.289231551098913 Change is -0.000000157405614 Root 37 : 4.405490773154551 Change is -0.000000175205474 Root 38 : 4.410872264150323 Change is -0.000000165105739 Root 39 : 4.445526428390468 Change is -0.000000134398740 Root 40 : 4.452597458606111 Change is -0.000000130799968 Root 41 : 4.458655852371757 Change is -0.000000116186855 Root 42 : 4.460080491008267 Change is -0.000000161559070 Root 43 : 4.583445369691007 Change is -0.000000137736022 Root 44 : 4.584109276721123 Change is -0.000000128615208 Root 45 : 4.585808618881575 Change is -0.000000113494598 Root 46 : 4.665285004121841 Change is -0.000000145549559 Root 47 : 4.709828455856342 Change is -0.000000154593940 Root 48 : 4.740061714587655 Change is -0.000000162679972 Root 49 : 4.748756711731028 Change is -0.000000147488600 Root 50 : 4.753079741552721 Change is -0.000000151974905 Root 51 : 4.757651994229652 Change is -0.000000159423958 Root 52 : 4.769405186457006 Change is -0.000000148759138 Root 53 : 4.879728778214290 Change is -0.000000129055000 Root 54 : 4.902335538192263 Change is -0.000000150274612 Root 55 : 4.911685567566934 Change is -0.000000146084888 Root 56 : 4.934773813867515 Change is -0.000000161985066 Root 57 : 4.963679596506894 Change is -0.000000156153633 Root 58 : 5.013685935018191 Change is -0.000000143823627 Root 59 : 5.017720538305600 Change is -0.000000147462965 Root 60 : 5.027910550412397 Change is -0.000000156541297 Root 61 : 5.062451436318653 Change is -0.000000145087765 Root 62 : 5.068581365282739 Change is -0.000000141765928 Root 63 : 5.076537217674479 Change is -0.000000157759309 Root 64 : 5.189708357083779 Change is -0.000000152128117 Root 65 : 5.233433757451333 Change is -0.000000145996519 Root 66 : 5.263467944704648 Change is -0.000000142184125 Root 67 : 5.282734393770760 Change is -0.000000139032251 Root 68 : 5.325664036357067 Change is -0.000000147872749 Root 69 : 5.342385716102326 Change is -0.000000152373837 Root 70 : 5.483523703307740 Change is -0.000000168879151 Root 71 : 5.497186053679090 Change is -0.000000161662900 Root 72 : 5.532203214527248 Change is -0.000000152239910 Root 73 : 5.620806990833622 Change is -0.000000146237919 Root 74 : 5.638023644936358 Change is -0.000000151446766 Root 75 : 5.638830712074235 Change is -0.000000166752640 Root 76 : 5.667133682938896 Change is -0.000000146534061 Root 77 : 5.673955398170333 Change is -0.000000165669728 Root 78 : 5.739325519268465 Change is -0.000000162781818 Root 79 : 5.751893482228984 Change is -0.000000158266956 Root 80 : 5.763152292731241 Change is -0.000000167267791 Root 81 : 5.785709452724747 Change is -0.000000151193063 Root 82 : 5.790985491518004 Change is -0.000000145749248 Root 83 : 5.877650997872172 Change is -0.000000146880455 Root 84 : 5.890179046287030 Change is -0.000000145991775 Root 85 : 5.942656797052666 Change is -0.000000164914373 Root 86 : 5.950936219171279 Change is -0.000000158496151 Root 87 : 6.024200952645007 Change is -0.000000146323138 Root 88 : 6.025133619278346 Change is -0.000000127807716 Root 89 : 6.033354976985543 Change is -0.000000146971380 Root 90 : 6.065643354567738 Change is -0.000000149620041 Root 91 : 6.071852351771342 Change is -0.000000155346549 Root 92 : 6.107183982375273 Change is -0.000000067417852 Root 93 : 6.127041536139615 Change is -0.000000132713638 Root 94 : 6.130417191525098 Change is -0.000000138009044 Root 95 : 6.157081603731014 Change is -0.000000138806233 Root 96 : 6.159465483319582 Change is -0.000000142100115 Root 97 : 6.199331621013352 Change is -0.000000151424353 Root 98 : 6.219584310946487 Change is -0.000000143224439 Root 99 : 6.278337815413189 Change is -0.000000163359932 Root 100 : 6.297195618226360 Change is -0.000000280952415 Iteration 3 Dimension 343 NMult 2728 Root 1 not converged, maximum delta is 0.000001064663979 Root 2 not converged, maximum delta is 0.000001062413621 Root 3 not converged, maximum delta is 0.000001063824738 Root 4 not converged, maximum delta is 0.000001058820328 Root 5 not converged, maximum delta is 0.000001067292537 Root 6 not converged, maximum delta is 0.000001030071564 Root 7 not converged, maximum delta is 0.000001030807945 Root 8 not converged, maximum delta is 0.000001081567002 Root 9 not converged, maximum delta is 0.000001051471569 Root 10 not converged, maximum delta is 0.000001034984896 Root 11 not converged, maximum delta is 0.000001026911169 Root 12 not converged, maximum delta is 0.000001037534313 Root 13 not converged, maximum delta is 0.000001039491451 Root 14 not converged, maximum delta is 0.000001033453311 Root 15 not converged, maximum delta is 0.000001037432909 Root 16 not converged, maximum delta is 0.000001045753820 Root 17 not converged, maximum delta is 0.000001027238337 Root 18 not converged, maximum delta is 0.000001031695154 Root 19 not converged, maximum delta is 0.000001025699498 Root 20 not converged, maximum delta is 0.000001036206683 Root 21 not converged, maximum delta is 0.000001029235587 Root 22 not converged, maximum delta is 0.000001073199172 Root 23 not converged, maximum delta is 0.000001055972255 Root 24 not converged, maximum delta is 0.000001035036170 Root 25 not converged, maximum delta is 0.000001052226205 Root 26 not converged, maximum delta is 0.000001059997138 Root 27 not converged, maximum delta is 0.000001051001706 Root 28 not converged, maximum delta is 0.000001039299209 Root 29 not converged, maximum delta is 0.000001075504073 Root 30 not converged, maximum delta is 0.000001039716994 Root 31 not converged, maximum delta is 0.000001063897402 Root 32 not converged, maximum delta is 0.000001083073090 Root 33 not converged, maximum delta is 0.000001064836297 Root 34 not converged, maximum delta is 0.000001024451272 Root 35 not converged, maximum delta is 0.000001043014653 Root 36 not converged, maximum delta is 0.000001033494344 Root 37 not converged, maximum delta is 0.000001064402984 Root 38 not converged, maximum delta is 0.000001036833326 Root 39 not converged, maximum delta is 0.000023097062438 Root 40 not converged, maximum delta is 0.000001661778326 Root 41 not converged, maximum delta is 0.000001030703692 Root 42 not converged, maximum delta is 0.000001140768287 Root 43 not converged, maximum delta is 0.000001023049941 Root 44 not converged, maximum delta is 0.000001025015528 Root 45 not converged, maximum delta is 0.000001030594248 Root 46 not converged, maximum delta is 0.000001037810781 Root 47 not converged, maximum delta is 0.000001059440856 Root 48 not converged, maximum delta is 0.000001038542834 Root 49 not converged, maximum delta is 0.000001045528339 Root 50 not converged, maximum delta is 0.000001090393103 Root 51 not converged, maximum delta is 0.000001082667602 Root 52 not converged, maximum delta is 0.000001048865069 Root 53 not converged, maximum delta is 0.000001042473678 Root 54 not converged, maximum delta is 0.000001091800115 Root 55 not converged, maximum delta is 0.000001036066521 Root 56 not converged, maximum delta is 0.000001040312868 Root 57 not converged, maximum delta is 0.000001068194326 Root 58 not converged, maximum delta is 0.000001048877112 Root 59 not converged, maximum delta is 0.000001060491658 Root 60 not converged, maximum delta is 0.000001046970573 Root 61 not converged, maximum delta is 0.000001033179013 Root 62 not converged, maximum delta is 0.000001031982429 Root 63 not converged, maximum delta is 0.000001041781224 Root 64 not converged, maximum delta is 0.000001041857658 Root 65 not converged, maximum delta is 0.000001060950675 Root 66 not converged, maximum delta is 0.000001046965942 Root 67 not converged, maximum delta is 0.000001135422802 Root 68 not converged, maximum delta is 0.000001615709182 Root 69 not converged, maximum delta is 0.000002644409741 Root 70 not converged, maximum delta is 0.000001053660195 Root 71 not converged, maximum delta is 0.000001066095469 Root 72 not converged, maximum delta is 0.000001053692878 Root 73 not converged, maximum delta is 0.000001045604697 Root 74 not converged, maximum delta is 0.000001053279608 Root 75 not converged, maximum delta is 0.000001072834152 Root 76 not converged, maximum delta is 0.000001092191908 Root 77 not converged, maximum delta is 0.000001054125133 Root 78 not converged, maximum delta is 0.000001133937210 Root 79 not converged, maximum delta is 0.000001028680218 Root 80 not converged, maximum delta is 0.000002431864191 Root 81 not converged, maximum delta is 0.000001038712729 Root 82 not converged, maximum delta is 0.000001875579142 Root 83 not converged, maximum delta is 0.000006448095236 Root 84 not converged, maximum delta is 0.000001650877936 Root 85 not converged, maximum delta is 0.000003025544255 Root 86 not converged, maximum delta is 0.000002040332168 Root 87 not converged, maximum delta is 0.000002244709455 Root 88 not converged, maximum delta is 0.000001076900027 Root 89 not converged, maximum delta is 0.000001525087472 Root 90 not converged, maximum delta is 0.000001283957463 Root 91 not converged, maximum delta is 0.000004147265330 Root 92 not converged, maximum delta is 0.000025846478705 Root 93 not converged, maximum delta is 0.000001035242497 Root 94 not converged, maximum delta is 0.000001490407244 Root 95 not converged, maximum delta is 0.000001038147568 Root 96 not converged, maximum delta is 0.000001019419585 Root 97 not converged, maximum delta is 0.000005203518351 Root 98 not converged, maximum delta is 0.000002122620953 Root 99 not converged, maximum delta is 0.000008336778985 Root 100 not converged, maximum delta is 0.000120098369025 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036450578 Change is -0.000000000333253 Root 2 : 0.879666641321368 Change is -0.000000000393640 Root 3 : 1.262067395234129 Change is -0.000000000384851 Root 4 : 1.278512338778672 Change is -0.000000000421705 Root 5 : 1.569823465773491 Change is -0.000000000431610 Root 6 : 2.397375241229680 Change is -0.000000000353199 Root 7 : 2.403170648705881 Change is -0.000000000350792 Root 8 : 2.459710147118915 Change is -0.000000000569530 Root 9 : 2.608493175115489 Change is -0.000000000331035 Root 10 : 2.623556267398162 Change is -0.000000000360668 Root 11 : 2.633418801114830 Change is -0.000000000269961 Root 12 : 2.633927845511503 Change is -0.000000000224678 Root 13 : 2.637215966236496 Change is -0.000000000265702 Root 14 : 2.958271941751727 Change is -0.000000000256458 Root 15 : 2.960623558019101 Change is -0.000000000340690 Root 16 : 3.073883791279365 Change is -0.000000000368751 Root 17 : 3.251797783358475 Change is -0.000000000158432 Root 18 : 3.252149561944079 Change is -0.000000000228250 Root 19 : 3.255018631380650 Change is -0.000000000257638 Root 20 : 3.273130179434701 Change is -0.000000000333619 Root 21 : 3.438756965096538 Change is -0.000000000315080 Root 22 : 3.589299491631780 Change is -0.000000000562347 Root 23 : 3.681235206665982 Change is -0.000000000470851 Root 24 : 3.710340585104576 Change is -0.000000000437501 Root 25 : 3.721139930651239 Change is -0.000000000350377 Root 26 : 3.766371687928972 Change is -0.000000000424473 Root 27 : 3.871945556385076 Change is -0.000000000386387 Root 28 : 4.032223870298783 Change is -0.000000000327353 Root 29 : 4.034585342291898 Change is -0.000000000308401 Root 30 : 4.070860264934383 Change is -0.000000000486464 Root 31 : 4.128345307896158 Change is -0.000000000479930 Root 32 : 4.232456782473499 Change is -0.000000000481878 Root 33 : 4.248704941960564 Change is -0.000000000365772 Root 34 : 4.263755326779368 Change is -0.000000000230577 Root 35 : 4.267283000070380 Change is -0.000000000258730 Root 36 : 4.289231550741226 Change is -0.000000000357687 Root 37 : 4.405490772660277 Change is -0.000000000494273 Root 38 : 4.410872263783165 Change is -0.000000000367159 Root 39 : 4.445526417533137 Change is -0.000000010857331 Root 40 : 4.452597458512135 Change is -0.000000000093976 Root 41 : 4.458655852169980 Change is -0.000000000201777 Root 42 : 4.460080490575189 Change is -0.000000000433078 Root 43 : 4.583445369514625 Change is -0.000000000176381 Root 44 : 4.584109276523964 Change is -0.000000000197159 Root 45 : 4.585808618697973 Change is -0.000000000183601 Root 46 : 4.665285003713840 Change is -0.000000000408002 Root 47 : 4.709828455442853 Change is -0.000000000413489 Root 48 : 4.740061714205703 Change is -0.000000000381951 Root 49 : 4.748756711356735 Change is -0.000000000374293 Root 50 : 4.753079741142608 Change is -0.000000000410113 Root 51 : 4.757651993886985 Change is -0.000000000342666 Root 52 : 4.769405186023845 Change is -0.000000000433161 Root 53 : 4.879728777672200 Change is -0.000000000542090 Root 54 : 4.902335537560003 Change is -0.000000000632260 Root 55 : 4.911685567194936 Change is -0.000000000371999 Root 56 : 4.934773813436900 Change is -0.000000000430614 Root 57 : 4.963679596086028 Change is -0.000000000420866 Root 58 : 5.013685934638572 Change is -0.000000000379619 Root 59 : 5.017720537909637 Change is -0.000000000395963 Root 60 : 5.027910550051824 Change is -0.000000000360573 Root 61 : 5.062451436035598 Change is -0.000000000283055 Root 62 : 5.068581364990594 Change is -0.000000000292145 Root 63 : 5.076537217264851 Change is -0.000000000409628 Root 64 : 5.189708356711351 Change is -0.000000000372428 Root 65 : 5.233433756879923 Change is -0.000000000571411 Root 66 : 5.263467944287451 Change is -0.000000000417197 Root 67 : 5.282734393301889 Change is -0.000000000468870 Root 68 : 5.325664035965128 Change is -0.000000000391939 Root 69 : 5.342385715681285 Change is -0.000000000421041 Root 70 : 5.483523702880150 Change is -0.000000000427589 Root 71 : 5.497186053172631 Change is -0.000000000506459 Root 72 : 5.532203214140310 Change is -0.000000000386937 Root 73 : 5.620806990499740 Change is -0.000000000333883 Root 74 : 5.638023644617278 Change is -0.000000000319079 Root 75 : 5.638830711573457 Change is -0.000000000500778 Root 76 : 5.667133682498393 Change is -0.000000000440504 Root 77 : 5.673955397756437 Change is -0.000000000413896 Root 78 : 5.739325518573946 Change is -0.000000000694518 Root 79 : 5.751893481829269 Change is -0.000000000399715 Root 80 : 5.763152290993777 Change is -0.000000001737464 Root 81 : 5.785709452255936 Change is -0.000000000468811 Root 82 : 5.790985490728341 Change is -0.000000000789664 Root 83 : 5.877650989550785 Change is -0.000000008321387 Root 84 : 5.890179045311017 Change is -0.000000000976013 Root 85 : 5.942656796863460 Change is -0.000000000189206 Root 86 : 5.950936218653223 Change is -0.000000000518055 Root 87 : 6.024200952174562 Change is -0.000000000470446 Root 88 : 6.025133619043193 Change is -0.000000000235153 Root 89 : 6.033354976660882 Change is -0.000000000324662 Root 90 : 6.065643354170571 Change is -0.000000000397167 Root 91 : 6.071852350675609 Change is -0.000000001095732 Root 92 : 6.107183894705858 Change is -0.000000087669415 Root 93 : 6.127041535852168 Change is -0.000000000287447 Root 94 : 6.130417191138859 Change is -0.000000000386239 Root 95 : 6.157081603439640 Change is -0.000000000291375 Root 96 : 6.159465483044522 Change is -0.000000000275060 Root 97 : 6.199331620222401 Change is -0.000000000790950 Root 98 : 6.219584310560553 Change is -0.000000000385933 Root 99 : 6.278337813747751 Change is -0.000000001665438 Root 100 : 6.297195542703292 Change is -0.000000075523068 Iteration 4 Dimension 443 NMult 2828 Root 1 not converged, maximum delta is 0.000001007383560 Root 2 not converged, maximum delta is 0.000001000360352 Root 3 not converged, maximum delta is 0.000001009199197 Root 4 not converged, maximum delta is 0.000001031916810 Root 5 not converged, maximum delta is 0.000001014660921 Root 6 not converged, maximum delta is 0.000001006295338 Root 7 not converged, maximum delta is 0.000001024116982 Root 8 not converged, maximum delta is 0.000001029367539 Root 9 not converged, maximum delta is 0.000001018066208 Root 10 not converged, maximum delta is 0.000001010996641 Root 11 not converged, maximum delta is 0.000001000486707 Root 12 not converged, maximum delta is 0.000001000261874 Root 13 not converged, maximum delta is 0.000001001651976 Root 14 not converged, maximum delta is 0.000001004307062 Root 15 not converged, maximum delta is 0.000001012412563 Root 16 not converged, maximum delta is 0.000001015711621 Root 17 not converged, maximum delta is 0.000001000325627 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001006988381 Root 20 not converged, maximum delta is 0.000001000309831 Root 21 not converged, maximum delta is 0.000001014285002 Root 22 not converged, maximum delta is 0.000001011975459 Root 23 not converged, maximum delta is 0.000001010597851 Root 24 not converged, maximum delta is 0.000001003038711 Root 25 not converged, maximum delta is 0.000001000405465 Root 26 not converged, maximum delta is 0.000001001382795 Root 27 not converged, maximum delta is 0.000001008676716 Root 28 not converged, maximum delta is 0.000001000212438 Root 29 not converged, maximum delta is 0.000001013198110 Root 30 not converged, maximum delta is 0.000001000116367 Root 31 not converged, maximum delta is 0.000001025049527 Root 32 not converged, maximum delta is 0.000001004293464 Root 33 not converged, maximum delta is 0.000001025907673 Root 34 not converged, maximum delta is 0.000001000676693 Root 35 not converged, maximum delta is 0.000001000448735 Root 36 not converged, maximum delta is 0.000001008454676 Root 37 not converged, maximum delta is 0.000001010858933 Root 38 not converged, maximum delta is 0.000001014274180 Root 39 not converged, maximum delta is 0.000001030697850 Root 40 not converged, maximum delta is 0.000001001511243 Root 41 not converged, maximum delta is 0.000001015643946 Root 42 not converged, maximum delta is 0.000001011805532 Root 43 not converged, maximum delta is 0.000001000054258 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001016454553 Root 46 not converged, maximum delta is 0.000001017039486 Root 47 not converged, maximum delta is 0.000001020566487 Root 48 not converged, maximum delta is 0.000001011969102 Root 49 not converged, maximum delta is 0.000001018875225 Root 50 not converged, maximum delta is 0.000001011689182 Root 51 not converged, maximum delta is 0.000001012154468 Root 52 not converged, maximum delta is 0.000001011489774 Root 53 not converged, maximum delta is 0.000001062915325 Root 54 not converged, maximum delta is 0.000001027463197 Root 55 not converged, maximum delta is 0.000001011651244 Root 56 not converged, maximum delta is 0.000001010441154 Root 57 not converged, maximum delta is 0.000001021843611 Root 58 not converged, maximum delta is 0.000001011926054 Root 59 not converged, maximum delta is 0.000001003014985 Root 60 not converged, maximum delta is 0.000001011870367 Root 61 has converged. Root 62 not converged, maximum delta is 0.000001006760079 Root 63 not converged, maximum delta is 0.000001001081763 Root 64 not converged, maximum delta is 0.000001020019993 Root 65 not converged, maximum delta is 0.000001018889853 Root 66 not converged, maximum delta is 0.000001012205579 Root 67 not converged, maximum delta is 0.000001012455151 Root 68 not converged, maximum delta is 0.000001035907347 Root 69 not converged, maximum delta is 0.000001392575564 Root 70 not converged, maximum delta is 0.000001013618158 Root 71 not converged, maximum delta is 0.000001023279009 Root 72 not converged, maximum delta is 0.000001010468544 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001038479583 Root 75 not converged, maximum delta is 0.000001017078618 Root 76 not converged, maximum delta is 0.000001005423303 Root 77 not converged, maximum delta is 0.000001021757736 Root 78 not converged, maximum delta is 0.000001024871387 Root 79 not converged, maximum delta is 0.000001011324744 Root 80 not converged, maximum delta is 0.000001039294067 Root 81 not converged, maximum delta is 0.000001003331163 Root 82 not converged, maximum delta is 0.000001023491270 Root 83 not converged, maximum delta is 0.000001036988911 Root 84 not converged, maximum delta is 0.000001028274033 Root 85 not converged, maximum delta is 0.000001119318328 Root 86 not converged, maximum delta is 0.000001010177193 Root 87 not converged, maximum delta is 0.000001008423516 Root 88 not converged, maximum delta is 0.000001001056746 Root 89 not converged, maximum delta is 0.000001020839605 Root 90 not converged, maximum delta is 0.000002015289158 Root 91 not converged, maximum delta is 0.000001690680709 Root 92 not converged, maximum delta is 0.000007520529135 Root 93 not converged, maximum delta is 0.000001011900459 Root 94 not converged, maximum delta is 0.000001589254372 Root 95 not converged, maximum delta is 0.000001026468539 Root 96 not converged, maximum delta is 0.000001020239151 Root 97 not converged, maximum delta is 0.000006333708222 Root 98 not converged, maximum delta is 0.000004265602115 Root 99 not converged, maximum delta is 0.000012934991724 Root 100 not converged, maximum delta is 0.000288766367888 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441659 Change is -0.000000000008919 Root 2 : 0.879666641310656 Change is -0.000000000010712 Root 3 : 1.262067395224208 Change is -0.000000000009921 Root 4 : 1.278512338765382 Change is -0.000000000013290 Root 5 : 1.569823465762662 Change is -0.000000000010829 Root 6 : 2.397375241219773 Change is -0.000000000009908 Root 7 : 2.403170648694042 Change is -0.000000000011839 Root 8 : 2.459710147100158 Change is -0.000000000018757 Root 9 : 2.608493175105471 Change is -0.000000000010017 Root 10 : 2.623556267387736 Change is -0.000000000010426 Root 11 : 2.633418801107488 Change is -0.000000000007342 Root 12 : 2.633927845503969 Change is -0.000000000007535 Root 13 : 2.637215966227307 Change is -0.000000000009188 Root 14 : 2.958271941743748 Change is -0.000000000007979 Root 15 : 2.960623558005643 Change is -0.000000000013457 Root 16 : 3.073883791267001 Change is -0.000000000012364 Root 17 : 3.251797783352677 Change is -0.000000000005799 Root 18 : 3.252149561937585 Change is -0.000000000006495 Root 19 : 3.255018631373873 Change is -0.000000000006777 Root 20 : 3.273130179423916 Change is -0.000000000010784 Root 21 : 3.438756965086170 Change is -0.000000000010368 Root 22 : 3.589299491605533 Change is -0.000000000026246 Root 23 : 3.681235206650426 Change is -0.000000000015556 Root 24 : 3.710340585090962 Change is -0.000000000013614 Root 25 : 3.721139930640676 Change is -0.000000000010562 Root 26 : 3.766371687914586 Change is -0.000000000014386 Root 27 : 3.871945556371710 Change is -0.000000000013366 Root 28 : 4.032223870287621 Change is -0.000000000011163 Root 29 : 4.034585342278470 Change is -0.000000000013427 Root 30 : 4.070860264914975 Change is -0.000000000019409 Root 31 : 4.128345307869412 Change is -0.000000000026746 Root 32 : 4.232456782458455 Change is -0.000000000015044 Root 33 : 4.248704941945684 Change is -0.000000000014880 Root 34 : 4.263755326767541 Change is -0.000000000011827 Root 35 : 4.267283000057823 Change is -0.000000000012557 Root 36 : 4.289231550728251 Change is -0.000000000012975 Root 37 : 4.405490772643957 Change is -0.000000000016320 Root 38 : 4.410872263769935 Change is -0.000000000013229 Root 39 : 4.445526417324066 Change is -0.000000000209072 Root 40 : 4.452597458482263 Change is -0.000000000029872 Root 41 : 4.458655852161746 Change is -0.000000000008234 Root 42 : 4.460080490560455 Change is -0.000000000014734 Root 43 : 4.583445369507091 Change is -0.000000000007535 Root 44 : 4.584109276516384 Change is -0.000000000007580 Root 45 : 4.585808618690377 Change is -0.000000000007596 Root 46 : 4.665285003697398 Change is -0.000000000016442 Root 47 : 4.709828455427989 Change is -0.000000000014864 Root 48 : 4.740061714190739 Change is -0.000000000014964 Root 49 : 4.748756711339706 Change is -0.000000000017028 Root 50 : 4.753079741126932 Change is -0.000000000015676 Root 51 : 4.757651993872510 Change is -0.000000000014475 Root 52 : 4.769405186005882 Change is -0.000000000017963 Root 53 : 4.879728777644485 Change is -0.000000000027716 Root 54 : 4.902335537529489 Change is -0.000000000030514 Root 55 : 4.911685567179864 Change is -0.000000000015071 Root 56 : 4.934773813420918 Change is -0.000000000015982 Root 57 : 4.963679596066979 Change is -0.000000000019049 Root 58 : 5.013685934621725 Change is -0.000000000016847 Root 59 : 5.017720537894601 Change is -0.000000000015035 Root 60 : 5.027910550037254 Change is -0.000000000014570 Root 61 : 5.062451436024218 Change is -0.000000000011380 Root 62 : 5.068581364978992 Change is -0.000000000011602 Root 63 : 5.076537217249215 Change is -0.000000000015636 Root 64 : 5.189708356696511 Change is -0.000000000014840 Root 65 : 5.233433756855624 Change is -0.000000000024299 Root 66 : 5.263467944270508 Change is -0.000000000016943 Root 67 : 5.282734393281507 Change is -0.000000000020383 Root 68 : 5.325664035938312 Change is -0.000000000026817 Root 69 : 5.342385715620459 Change is -0.000000000060826 Root 70 : 5.483523702861532 Change is -0.000000000018619 Root 71 : 5.497186053150748 Change is -0.000000000021883 Root 72 : 5.532203214121698 Change is -0.000000000018612 Root 73 : 5.620806990487430 Change is -0.000000000012310 Root 74 : 5.638023644601525 Change is -0.000000000015754 Root 75 : 5.638830711546136 Change is -0.000000000027320 Root 76 : 5.667133682474153 Change is -0.000000000024240 Root 77 : 5.673955397737753 Change is -0.000000000018684 Root 78 : 5.739325518533623 Change is -0.000000000040323 Root 79 : 5.751893481809511 Change is -0.000000000019757 Root 80 : 5.763152290848974 Change is -0.000000000144804 Root 81 : 5.785709452212908 Change is -0.000000000043028 Root 82 : 5.790985490546376 Change is -0.000000000181964 Root 83 : 5.877650989202425 Change is -0.000000000348360 Root 84 : 5.890179045274835 Change is -0.000000000036182 Root 85 : 5.942656796346175 Change is -0.000000000517285 Root 86 : 5.950936218615218 Change is -0.000000000038005 Root 87 : 6.024200952136745 Change is -0.000000000037816 Root 88 : 6.025133619014135 Change is -0.000000000029057 Root 89 : 6.033354976633976 Change is -0.000000000026906 Root 90 : 6.065643353820653 Change is -0.000000000349918 Root 91 : 6.071852350240245 Change is -0.000000000435364 Root 92 : 6.107183890716606 Change is -0.000000003989252 Root 93 : 6.127041535825622 Change is -0.000000000026545 Root 94 : 6.130417191081984 Change is -0.000000000056874 Root 95 : 6.157081603412832 Change is -0.000000000026807 Root 96 : 6.159465483021625 Change is -0.000000000022896 Root 97 : 6.199331619902656 Change is -0.000000000319746 Root 98 : 6.219584310422102 Change is -0.000000000138451 Root 99 : 6.278337810885533 Change is -0.000000002862217 Root 100 : 6.297195354990687 Change is -0.000000187712606 Iteration 5 Dimension 539 NMult 2924 Root 1 not converged, maximum delta is 0.000001006245688 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001003699194 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000043024 Root 6 not converged, maximum delta is 0.000001006773022 Root 7 not converged, maximum delta is 0.000001000239446 Root 8 not converged, maximum delta is 0.000001000211827 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000406259 Root 11 not converged, maximum delta is 0.000001000235103 Root 12 not converged, maximum delta is 0.000001000493897 Root 13 not converged, maximum delta is 0.000001000266815 Root 14 not converged, maximum delta is 0.000001005747758 Root 15 not converged, maximum delta is 0.000001000498084 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000284448 Root 20 not converged, maximum delta is 0.000001000495680 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001007799824 Root 23 not converged, maximum delta is 0.000001000631285 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001009603130 Root 26 not converged, maximum delta is 0.000001010985284 Root 27 not converged, maximum delta is 0.000001001984256 Root 28 not converged, maximum delta is 0.000001011797782 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000006102 Root 31 not converged, maximum delta is 0.000001002330692 Root 32 not converged, maximum delta is 0.000001017688184 Root 33 not converged, maximum delta is 0.000001001086267 Root 34 not converged, maximum delta is 0.000001000037684 Root 35 not converged, maximum delta is 0.000001001151420 Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000570952 Root 39 not converged, maximum delta is 0.000001006721911 Root 40 not converged, maximum delta is 0.000001015131761 Root 41 not converged, maximum delta is 0.000001000216128 Root 42 not converged, maximum delta is 0.000001002424370 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001005648542 Root 47 not converged, maximum delta is 0.000001007608533 Root 48 not converged, maximum delta is 0.000001010080147 Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000394281 Root 51 not converged, maximum delta is 0.000001001079754 Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000037611 Root 54 not converged, maximum delta is 0.000001000272865 Root 55 not converged, maximum delta is 0.000001005985827 Root 56 not converged, maximum delta is 0.000001001460737 Root 57 not converged, maximum delta is 0.000001006220113 Root 58 not converged, maximum delta is 0.000001000570423 Root 59 not converged, maximum delta is 0.000001000086092 Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000049927 Root 62 not converged, maximum delta is 0.000001000959343 Root 63 not converged, maximum delta is 0.000001000371468 Root 64 not converged, maximum delta is 0.000001000090616 Root 65 not converged, maximum delta is 0.000001013964421 Root 66 not converged, maximum delta is 0.000001000374730 Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000600857 Root 69 not converged, maximum delta is 0.000001013824505 Root 70 not converged, maximum delta is 0.000001000542302 Root 71 not converged, maximum delta is 0.000001000255063 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000699697 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001004874698 Root 76 not converged, maximum delta is 0.000001000763578 Root 77 not converged, maximum delta is 0.000001004634503 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000623621 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001004389523 Root 83 not converged, maximum delta is 0.000001007409906 Root 84 not converged, maximum delta is 0.000001015404087 Root 85 not converged, maximum delta is 0.000001015577527 Root 86 not converged, maximum delta is 0.000001006683739 Root 87 not converged, maximum delta is 0.000001004873967 Root 88 not converged, maximum delta is 0.000001000316127 Root 89 not converged, maximum delta is 0.000001002459665 Root 90 not converged, maximum delta is 0.000001025607018 Root 91 not converged, maximum delta is 0.000001009661943 Root 92 not converged, maximum delta is 0.000001055427899 Root 93 not converged, maximum delta is 0.000001013626511 Root 94 not converged, maximum delta is 0.000003098743897 Root 95 not converged, maximum delta is 0.000001148290124 Root 96 not converged, maximum delta is 0.000001013813984 Root 97 not converged, maximum delta is 0.000001146180310 Root 98 not converged, maximum delta is 0.000009171832468 Root 99 not converged, maximum delta is 0.000009608648549 Root 100 not converged, maximum delta is 0.000542328753984 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440104 Change is -0.000000000001555 Root 2 : 0.879666641308110 Change is -0.000000000002546 Root 3 : 1.262067395221732 Change is -0.000000000002476 Root 4 : 1.278512338763213 Change is -0.000000000002169 Root 5 : 1.569823465760517 Change is -0.000000000002145 Root 6 : 2.397375241217845 Change is -0.000000000001928 Root 7 : 2.403170648691110 Change is -0.000000000002932 Root 8 : 2.459710147097336 Change is -0.000000000002822 Root 9 : 2.608493175103718 Change is -0.000000000001753 Root 10 : 2.623556267385928 Change is -0.000000000001808 Root 11 : 2.633418801106203 Change is -0.000000000001285 Root 12 : 2.633927845502669 Change is -0.000000000001299 Root 13 : 2.637215966225522 Change is -0.000000000001785 Root 14 : 2.958271941742010 Change is -0.000000000001738 Root 15 : 2.960623558003376 Change is -0.000000000002267 Root 16 : 3.073883791264698 Change is -0.000000000002304 Root 17 : 3.251797783351549 Change is -0.000000000001128 Root 18 : 3.252149561937282 Change is -0.000000000000303 Root 19 : 3.255018631372304 Change is -0.000000000001570 Root 20 : 3.273130179421989 Change is -0.000000000001927 Root 21 : 3.438756965084365 Change is -0.000000000001805 Root 22 : 3.589299491601333 Change is -0.000000000004201 Root 23 : 3.681235206647488 Change is -0.000000000002938 Root 24 : 3.710340585088816 Change is -0.000000000002146 Root 25 : 3.721139930638911 Change is -0.000000000001765 Root 26 : 3.766371687911943 Change is -0.000000000002643 Root 27 : 3.871945556368765 Change is -0.000000000002945 Root 28 : 4.032223870285430 Change is -0.000000000002191 Root 29 : 4.034585342276215 Change is -0.000000000002255 Root 30 : 4.070860264911349 Change is -0.000000000003625 Root 31 : 4.128345307865177 Change is -0.000000000004235 Root 32 : 4.232456782413279 Change is -0.000000000045176 Root 33 : 4.248704941941084 Change is -0.000000000004600 Root 34 : 4.263755326764594 Change is -0.000000000002947 Root 35 : 4.267283000054883 Change is -0.000000000002940 Root 36 : 4.289231550725770 Change is -0.000000000002481 Root 37 : 4.405490772641047 Change is -0.000000000002910 Root 38 : 4.410872263767429 Change is -0.000000000002507 Root 39 : 4.445526417303488 Change is -0.000000000020578 Root 40 : 4.452597458303341 Change is -0.000000000178921 Root 41 : 4.458655852159040 Change is -0.000000000002707 Root 42 : 4.460080490555629 Change is -0.000000000004827 Root 43 : 4.583445369505513 Change is -0.000000000001579 Root 44 : 4.584109276516105 Change is -0.000000000000279 Root 45 : 4.585808618688527 Change is -0.000000000001850 Root 46 : 4.665285003694155 Change is -0.000000000003242 Root 47 : 4.709828455424916 Change is -0.000000000003072 Root 48 : 4.740061714187680 Change is -0.000000000003059 Root 49 : 4.748756711336600 Change is -0.000000000003106 Root 50 : 4.753079741123884 Change is -0.000000000003048 Root 51 : 4.757651993869216 Change is -0.000000000003294 Root 52 : 4.769405186002494 Change is -0.000000000003387 Root 53 : 4.879728777639524 Change is -0.000000000004961 Root 54 : 4.902335537524374 Change is -0.000000000005115 Root 55 : 4.911685567176434 Change is -0.000000000003430 Root 56 : 4.934773813417708 Change is -0.000000000003209 Root 57 : 4.963679596062949 Change is -0.000000000004029 Root 58 : 5.013685934618975 Change is -0.000000000002750 Root 59 : 5.017720537891776 Change is -0.000000000002825 Root 60 : 5.027910550034540 Change is -0.000000000002714 Root 61 : 5.062451436024015 Change is -0.000000000000202 Root 62 : 5.068581364976104 Change is -0.000000000002889 Root 63 : 5.076537217246661 Change is -0.000000000002554 Root 64 : 5.189708356692877 Change is -0.000000000003634 Root 65 : 5.233433756850407 Change is -0.000000000005217 Root 66 : 5.263467944267132 Change is -0.000000000003375 Root 67 : 5.282734393277373 Change is -0.000000000004134 Root 68 : 5.325664035934417 Change is -0.000000000003894 Root 69 : 5.342385715615404 Change is -0.000000000005056 Root 70 : 5.483523702857982 Change is -0.000000000003551 Root 71 : 5.497186053147043 Change is -0.000000000003705 Root 72 : 5.532203214116607 Change is -0.000000000005091 Root 73 : 5.620806990485891 Change is -0.000000000001538 Root 74 : 5.638023644596541 Change is -0.000000000004983 Root 75 : 5.638830711541730 Change is -0.000000000004406 Root 76 : 5.667133682469022 Change is -0.000000000005131 Root 77 : 5.673955397732915 Change is -0.000000000004838 Root 78 : 5.739325518527091 Change is -0.000000000006532 Root 79 : 5.751893481806112 Change is -0.000000000003399 Root 80 : 5.763152290837556 Change is -0.000000000011418 Root 81 : 5.785709452207874 Change is -0.000000000005034 Root 82 : 5.790985490534123 Change is -0.000000000012253 Root 83 : 5.877650989173130 Change is -0.000000000029295 Root 84 : 5.890179045208264 Change is -0.000000000066572 Root 85 : 5.942656796315242 Change is -0.000000000030933 Root 86 : 5.950936218610320 Change is -0.000000000004899 Root 87 : 6.024200952132946 Change is -0.000000000003799 Root 88 : 6.025133619011037 Change is -0.000000000003098 Root 89 : 6.033354976627271 Change is -0.000000000006705 Root 90 : 6.065643353738437 Change is -0.000000000082215 Root 91 : 6.071852350192492 Change is -0.000000000047753 Root 92 : 6.107183890217663 Change is -0.000000000498943 Root 93 : 6.127041535817551 Change is -0.000000000008072 Root 94 : 6.130417191033614 Change is -0.000000000048370 Root 95 : 6.157081603403635 Change is -0.000000000009198 Root 96 : 6.159465483011243 Change is -0.000000000010382 Root 97 : 6.199331619861129 Change is -0.000000000041528 Root 98 : 6.219584310191893 Change is -0.000000000230209 Root 99 : 6.278337807618119 Change is -0.000000003267415 Root 100 : 6.297195091847925 Change is -0.000000263142761 Iteration 6 Dimension 616 NMult 3001 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000163349 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001006712155 Root 6 not converged, maximum delta is 0.000001000050789 Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000588113 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000071389 Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000493961 Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000520139 Root 15 not converged, maximum delta is 0.000001000041110 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001008781165 Root 20 not converged, maximum delta is 0.000001003519763 Root 21 not converged, maximum delta is 0.000001000807483 Root 22 not converged, maximum delta is 0.000001000673300 Root 23 not converged, maximum delta is 0.000001001149711 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000553979 Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000204526 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001005767726 Root 31 not converged, maximum delta is 0.000001006283859 Root 32 not converged, maximum delta is 0.000001008027436 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000761118 Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001010944634 Root 42 not converged, maximum delta is 0.000001003666786 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000336955 Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000408724 Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000275652 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000106236 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000597362 Root 65 not converged, maximum delta is 0.000001000248577 Root 66 not converged, maximum delta is 0.000001000138982 Root 67 not converged, maximum delta is 0.000001000473906 Root 68 not converged, maximum delta is 0.000001000329062 Root 69 not converged, maximum delta is 0.000001000166286 Root 70 not converged, maximum delta is 0.000001001548154 Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001002320601 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001001100805 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000727051 Root 81 not converged, maximum delta is 0.000001001122574 Root 82 not converged, maximum delta is 0.000001011463714 Root 83 not converged, maximum delta is 0.000001006189884 Root 84 not converged, maximum delta is 0.000001012350761 Root 85 not converged, maximum delta is 0.000001001725434 Root 86 not converged, maximum delta is 0.000001000242690 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000628234 Root 90 not converged, maximum delta is 0.000001003365964 Root 91 not converged, maximum delta is 0.000001007438891 Root 92 not converged, maximum delta is 0.000001006552023 Root 93 not converged, maximum delta is 0.000001000359395 Root 94 not converged, maximum delta is 0.000003255496750 Root 95 not converged, maximum delta is 0.000001000103950 Root 96 not converged, maximum delta is 0.000001000859094 Root 97 not converged, maximum delta is 0.000001016279621 Root 98 not converged, maximum delta is 0.000011141596399 Root 99 not converged, maximum delta is 0.000035750539179 Root 100 not converged, maximum delta is 0.000636606984213 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439170 Change is -0.000000000000933 Root 2 : 0.879666641308544 Change is 0.000000000000434 Root 3 : 1.262067395220734 Change is -0.000000000000998 Root 4 : 1.278512338762772 Change is -0.000000000000442 Root 5 : 1.569823465759753 Change is -0.000000000000764 Root 6 : 2.397375241216661 Change is -0.000000000001184 Root 7 : 2.403170648690804 Change is -0.000000000000306 Root 8 : 2.459710147096397 Change is -0.000000000000939 Root 9 : 2.608493175103477 Change is -0.000000000000241 Root 10 : 2.623556267385160 Change is -0.000000000000768 Root 11 : 2.633418801105509 Change is -0.000000000000693 Root 12 : 2.633927845501942 Change is -0.000000000000727 Root 13 : 2.637215966224774 Change is -0.000000000000748 Root 14 : 2.958271941741323 Change is -0.000000000000687 Root 15 : 2.960623558002603 Change is -0.000000000000773 Root 16 : 3.073883791264571 Change is -0.000000000000127 Root 17 : 3.251797783351344 Change is -0.000000000000205 Root 18 : 3.252149561937185 Change is -0.000000000000097 Root 19 : 3.255018631371671 Change is -0.000000000000633 Root 20 : 3.273130179421211 Change is -0.000000000000778 Root 21 : 3.438756965084139 Change is -0.000000000000227 Root 22 : 3.589299491600077 Change is -0.000000000001255 Root 23 : 3.681235206646304 Change is -0.000000000001184 Root 24 : 3.710340585088467 Change is -0.000000000000349 Root 25 : 3.721139930638102 Change is -0.000000000000809 Root 26 : 3.766371687910910 Change is -0.000000000001033 Root 27 : 3.871945556367749 Change is -0.000000000001017 Root 28 : 4.032223870284648 Change is -0.000000000000781 Root 29 : 4.034585342275890 Change is -0.000000000000325 Root 30 : 4.070860264909982 Change is -0.000000000001368 Root 31 : 4.128345307863827 Change is -0.000000000001350 Root 32 : 4.232456782392966 Change is -0.000000000020313 Root 33 : 4.248704941939659 Change is -0.000000000001425 Root 34 : 4.263755326763589 Change is -0.000000000001005 Root 35 : 4.267283000053802 Change is -0.000000000001081 Root 36 : 4.289231550725470 Change is -0.000000000000300 Root 37 : 4.405490772640766 Change is -0.000000000000282 Root 38 : 4.410872263766236 Change is -0.000000000001193 Root 39 : 4.445526417297579 Change is -0.000000000005908 Root 40 : 4.452597458297311 Change is -0.000000000006030 Root 41 : 4.458655852158075 Change is -0.000000000000964 Root 42 : 4.460080490554338 Change is -0.000000000001291 Root 43 : 4.583445369505208 Change is -0.000000000000304 Root 44 : 4.584109276515870 Change is -0.000000000000234 Root 45 : 4.585808618688273 Change is -0.000000000000254 Root 46 : 4.665285003693026 Change is -0.000000000001129 Root 47 : 4.709828455423891 Change is -0.000000000001026 Root 48 : 4.740061714186337 Change is -0.000000000001344 Root 49 : 4.748756711336346 Change is -0.000000000000255 Root 50 : 4.753079741122562 Change is -0.000000000001322 Root 51 : 4.757651993867705 Change is -0.000000000001511 Root 52 : 4.769405186002190 Change is -0.000000000000304 Root 53 : 4.879728777637537 Change is -0.000000000001987 Root 54 : 4.902335537522480 Change is -0.000000000001894 Root 55 : 4.911685567175016 Change is -0.000000000001418 Root 56 : 4.934773813416590 Change is -0.000000000001119 Root 57 : 4.963679596061328 Change is -0.000000000001621 Root 58 : 5.013685934617979 Change is -0.000000000000995 Root 59 : 5.017720537890644 Change is -0.000000000001133 Root 60 : 5.027910550034188 Change is -0.000000000000352 Root 61 : 5.062451436021700 Change is -0.000000000002316 Root 62 : 5.068581364974879 Change is -0.000000000001224 Root 63 : 5.076537217245414 Change is -0.000000000001247 Root 64 : 5.189708356691434 Change is -0.000000000001443 Root 65 : 5.233433756848225 Change is -0.000000000002182 Root 66 : 5.263467944265738 Change is -0.000000000001395 Root 67 : 5.282734393277047 Change is -0.000000000000326 Root 68 : 5.325664035932931 Change is -0.000000000001486 Root 69 : 5.342385715613636 Change is -0.000000000001767 Root 70 : 5.483523702856473 Change is -0.000000000001509 Root 71 : 5.497186053145575 Change is -0.000000000001467 Root 72 : 5.532203214116235 Change is -0.000000000000372 Root 73 : 5.620806990484388 Change is -0.000000000001504 Root 74 : 5.638023644595779 Change is -0.000000000000762 Root 75 : 5.638830711539351 Change is -0.000000000002380 Root 76 : 5.667133682466391 Change is -0.000000000002632 Root 77 : 5.673955397730897 Change is -0.000000000002018 Root 78 : 5.739325518526071 Change is -0.000000000001020 Root 79 : 5.751893481805645 Change is -0.000000000000467 Root 80 : 5.763152290833945 Change is -0.000000000003611 Root 81 : 5.785709452207266 Change is -0.000000000000608 Root 82 : 5.790985490530645 Change is -0.000000000003477 Root 83 : 5.877650989151792 Change is -0.000000000021339 Root 84 : 5.890179045165073 Change is -0.000000000043190 Root 85 : 5.942656796309362 Change is -0.000000000005880 Root 86 : 5.950936218608123 Change is -0.000000000002196 Root 87 : 6.024200952131799 Change is -0.000000000001147 Root 88 : 6.025133619009861 Change is -0.000000000001176 Root 89 : 6.033354976623431 Change is -0.000000000003840 Root 90 : 6.065643353727315 Change is -0.000000000011123 Root 91 : 6.071852350176072 Change is -0.000000000016420 Root 92 : 6.107183890205116 Change is -0.000000000012547 Root 93 : 6.127041535813692 Change is -0.000000000003859 Root 94 : 6.130417190987888 Change is -0.000000000045726 Root 95 : 6.157081603399606 Change is -0.000000000004029 Root 96 : 6.159465483003327 Change is -0.000000000007917 Root 97 : 6.199331619839242 Change is -0.000000000021886 Root 98 : 6.219584309943928 Change is -0.000000000247966 Root 99 : 6.278337800462776 Change is -0.000000007155343 Root 100 : 6.297194845451886 Change is -0.000000246396039 Iteration 7 Dimension 669 NMult 3054 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000187353 Root 5 not converged, maximum delta is 0.000001000026405 Root 6 not converged, maximum delta is 0.000001000418193 Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000103095 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000480726 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.000001001331774 Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000001820 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000094350 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000399378 Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000015929 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001093182 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000307308 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000123941 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000079383 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000663100 Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000964573 Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000435827 Root 70 not converged, maximum delta is 0.000001001774104 Root 71 not converged, maximum delta is 0.000001000207848 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001003825922 Root 74 not converged, maximum delta is 0.000001000151980 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000117361 Root 79 not converged, maximum delta is 0.000001000067644 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000783523 Root 82 not converged, maximum delta is 0.000001000129722 Root 83 not converged, maximum delta is 0.000001004739477 Root 84 not converged, maximum delta is 0.000001015235335 Root 85 not converged, maximum delta is 0.000001000340653 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000078594 Root 90 not converged, maximum delta is 0.000001046325196 Root 91 not converged, maximum delta is 0.000001001070245 Root 92 not converged, maximum delta is 0.000001008957905 Root 93 not converged, maximum delta is 0.000001000562962 Root 94 not converged, maximum delta is 0.000001546216293 Root 95 not converged, maximum delta is 0.000001000622267 Root 96 not converged, maximum delta is 0.000001001215319 Root 97 not converged, maximum delta is 0.000003312500484 Root 98 not converged, maximum delta is 0.000006186400022 Root 99 not converged, maximum delta is 0.000028319384751 Root 100 not converged, maximum delta is 0.000558600203303 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439323 Change is 0.000000000000153 Root 2 : 0.879666641308344 Change is -0.000000000000200 Root 3 : 1.262067395220534 Change is -0.000000000000200 Root 4 : 1.278512338762637 Change is -0.000000000000135 Root 5 : 1.569823465759570 Change is -0.000000000000182 Root 6 : 2.397375241216550 Change is -0.000000000000111 Root 7 : 2.403170648690387 Change is -0.000000000000416 Root 8 : 2.459710147095914 Change is -0.000000000000483 Root 9 : 2.608493175103404 Change is -0.000000000000073 Root 10 : 2.623556267384894 Change is -0.000000000000266 Root 11 : 2.633418801105447 Change is -0.000000000000063 Root 12 : 2.633927845501699 Change is -0.000000000000243 Root 13 : 2.637215966224709 Change is -0.000000000000065 Root 14 : 2.958271941741083 Change is -0.000000000000240 Root 15 : 2.960623558002303 Change is -0.000000000000300 Root 16 : 3.073883791264393 Change is -0.000000000000178 Root 17 : 3.251797783351332 Change is -0.000000000000012 Root 18 : 3.252149561936925 Change is -0.000000000000260 Root 19 : 3.255018631371295 Change is -0.000000000000377 Root 20 : 3.273130179420735 Change is -0.000000000000476 Root 21 : 3.438756965083372 Change is -0.000000000000767 Root 22 : 3.589299491599537 Change is -0.000000000000540 Root 23 : 3.681235206645773 Change is -0.000000000000531 Root 24 : 3.710340585088445 Change is -0.000000000000022 Root 25 : 3.721139930637773 Change is -0.000000000000329 Root 26 : 3.766371687910922 Change is 0.000000000000012 Root 27 : 3.871945556367746 Change is -0.000000000000003 Root 28 : 4.032223870284468 Change is -0.000000000000181 Root 29 : 4.034585342275854 Change is -0.000000000000037 Root 30 : 4.070860264909436 Change is -0.000000000000545 Root 31 : 4.128345307863349 Change is -0.000000000000478 Root 32 : 4.232456782386294 Change is -0.000000000006671 Root 33 : 4.248704941939479 Change is -0.000000000000180 Root 34 : 4.263755326763546 Change is -0.000000000000044 Root 35 : 4.267283000053796 Change is -0.000000000000006 Root 36 : 4.289231550725511 Change is 0.000000000000041 Root 37 : 4.405490772640631 Change is -0.000000000000134 Root 38 : 4.410872263765784 Change is -0.000000000000452 Root 39 : 4.445526417297549 Change is -0.000000000000031 Root 40 : 4.452597458297300 Change is -0.000000000000011 Root 41 : 4.458655852157566 Change is -0.000000000000509 Root 42 : 4.460080490553802 Change is -0.000000000000536 Root 43 : 4.583445369505169 Change is -0.000000000000039 Root 44 : 4.584109276515909 Change is 0.000000000000038 Root 45 : 4.585808618688302 Change is 0.000000000000029 Root 46 : 4.665285003692651 Change is -0.000000000000375 Root 47 : 4.709828455423836 Change is -0.000000000000054 Root 48 : 4.740061714185969 Change is -0.000000000000368 Root 49 : 4.748756711336298 Change is -0.000000000000048 Root 50 : 4.753079741122529 Change is -0.000000000000033 Root 51 : 4.757651993867311 Change is -0.000000000000393 Root 52 : 4.769405186002190 Change is 0.000000000000001 Root 53 : 4.879728777637499 Change is -0.000000000000038 Root 54 : 4.902335537522458 Change is -0.000000000000022 Root 55 : 4.911685567174307 Change is -0.000000000000709 Root 56 : 4.934773813416593 Change is 0.000000000000002 Root 57 : 4.963679596061247 Change is -0.000000000000082 Root 58 : 5.013685934617946 Change is -0.000000000000033 Root 59 : 5.017720537890626 Change is -0.000000000000017 Root 60 : 5.027910550034192 Change is 0.000000000000004 Root 61 : 5.062451436021684 Change is -0.000000000000016 Root 62 : 5.068581364974781 Change is -0.000000000000098 Root 63 : 5.076537217245336 Change is -0.000000000000079 Root 64 : 5.189708356690806 Change is -0.000000000000628 Root 65 : 5.233433756847258 Change is -0.000000000000967 Root 66 : 5.263467944265179 Change is -0.000000000000558 Root 67 : 5.282734393275494 Change is -0.000000000001552 Root 68 : 5.325664035932342 Change is -0.000000000000588 Root 69 : 5.342385715613076 Change is -0.000000000000560 Root 70 : 5.483523702855794 Change is -0.000000000000679 Root 71 : 5.497186053145478 Change is -0.000000000000097 Root 72 : 5.532203214116179 Change is -0.000000000000056 Root 73 : 5.620806990484108 Change is -0.000000000000280 Root 74 : 5.638023644595128 Change is -0.000000000000651 Root 75 : 5.638830711537590 Change is -0.000000000001761 Root 76 : 5.667133682465981 Change is -0.000000000000409 Root 77 : 5.673955397729894 Change is -0.000000000001003 Root 78 : 5.739325518525912 Change is -0.000000000000159 Root 79 : 5.751893481805573 Change is -0.000000000000073 Root 80 : 5.763152290832753 Change is -0.000000000001192 Root 81 : 5.785709452205501 Change is -0.000000000001765 Root 82 : 5.790985490529146 Change is -0.000000000001499 Root 83 : 5.877650989130128 Change is -0.000000000021663 Root 84 : 5.890179045131652 Change is -0.000000000033421 Root 85 : 5.942656796307157 Change is -0.000000000002205 Root 86 : 5.950936218607274 Change is -0.000000000000849 Root 87 : 6.024200952131794 Change is -0.000000000000005 Root 88 : 6.025133619009860 Change is -0.000000000000002 Root 89 : 6.033354976622143 Change is -0.000000000001288 Root 90 : 6.065643353700708 Change is -0.000000000026607 Root 91 : 6.071852350172796 Change is -0.000000000003276 Root 92 : 6.107183890185508 Change is -0.000000000019608 Root 93 : 6.127041535812007 Change is -0.000000000001685 Root 94 : 6.130417190966404 Change is -0.000000000021484 Root 95 : 6.157081603397735 Change is -0.000000000001870 Root 96 : 6.159465482997586 Change is -0.000000000005741 Root 97 : 6.199331619744425 Change is -0.000000000094818 Root 98 : 6.219584309817051 Change is -0.000000000126876 Root 99 : 6.278337796848716 Change is -0.000000003614060 Root 100 : 6.297194664001194 Change is -0.000000181450693 Iteration 8 Dimension 709 NMult 3094 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000095070 Root 5 not converged, maximum delta is 0.000001000193875 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000147429 Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000314128 Root 10 not converged, maximum delta is 0.000001000105538 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000356622 Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000001835 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001002455428 Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000312374 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000249006 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000137038 Root 39 not converged, maximum delta is 0.000001000044644 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000006730 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000001201 Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001001133171 Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000035599 Root 64 not converged, maximum delta is 0.000001000226301 Root 65 not converged, maximum delta is 0.000001000087604 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000078335 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000304112 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000075335 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001002773609 Root 84 not converged, maximum delta is 0.000001004481670 Root 85 not converged, maximum delta is 0.000001000216561 Root 86 not converged, maximum delta is 0.000001000022202 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000127121 Root 90 not converged, maximum delta is 0.000001647337626 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001006754971 Root 93 not converged, maximum delta is 0.000001000461702 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000309118 Root 96 not converged, maximum delta is 0.000001010663661 Root 97 not converged, maximum delta is 0.000005300191077 Root 98 not converged, maximum delta is 0.000002509201391 Root 99 not converged, maximum delta is 0.000025225141333 Root 100 not converged, maximum delta is 0.000717706870293 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438987 Change is -0.000000000000336 Root 2 : 0.879666641308152 Change is -0.000000000000192 Root 3 : 1.262067395219703 Change is -0.000000000000832 Root 4 : 1.278512338761883 Change is -0.000000000000753 Root 5 : 1.569823465758760 Change is -0.000000000000810 Root 6 : 2.397375241216175 Change is -0.000000000000375 Root 7 : 2.403170648690390 Change is 0.000000000000002 Root 8 : 2.459710147095454 Change is -0.000000000000460 Root 9 : 2.608493175103376 Change is -0.000000000000028 Root 10 : 2.623556267384576 Change is -0.000000000000318 Root 11 : 2.633418801105590 Change is 0.000000000000143 Root 12 : 2.633927845501569 Change is -0.000000000000131 Root 13 : 2.637215966224093 Change is -0.000000000000616 Root 14 : 2.958271941740819 Change is -0.000000000000264 Root 15 : 2.960623558001920 Change is -0.000000000000383 Root 16 : 3.073883791263583 Change is -0.000000000000810 Root 17 : 3.251797783351133 Change is -0.000000000000199 Root 18 : 3.252149561935430 Change is -0.000000000001495 Root 19 : 3.255018631371301 Change is 0.000000000000006 Root 20 : 3.273130179420712 Change is -0.000000000000023 Root 21 : 3.438756965083232 Change is -0.000000000000140 Root 22 : 3.589299491599087 Change is -0.000000000000450 Root 23 : 3.681235206645551 Change is -0.000000000000221 Root 24 : 3.710340585088246 Change is -0.000000000000199 Root 25 : 3.721139930637324 Change is -0.000000000000449 Root 26 : 3.766371687910755 Change is -0.000000000000167 Root 27 : 3.871945556367624 Change is -0.000000000000122 Root 28 : 4.032223870284226 Change is -0.000000000000242 Root 29 : 4.034585342275800 Change is -0.000000000000054 Root 30 : 4.070860264908804 Change is -0.000000000000633 Root 31 : 4.128345307863166 Change is -0.000000000000183 Root 32 : 4.232456782385598 Change is -0.000000000000696 Root 33 : 4.248704941939333 Change is -0.000000000000147 Root 34 : 4.263755326763341 Change is -0.000000000000205 Root 35 : 4.267283000053641 Change is -0.000000000000156 Root 36 : 4.289231550725363 Change is -0.000000000000147 Root 37 : 4.405490772640476 Change is -0.000000000000155 Root 38 : 4.410872263765615 Change is -0.000000000000169 Root 39 : 4.445526417295888 Change is -0.000000000001661 Root 40 : 4.452597458296843 Change is -0.000000000000457 Root 41 : 4.458655852157471 Change is -0.000000000000095 Root 42 : 4.460080490553609 Change is -0.000000000000193 Root 43 : 4.583445369504927 Change is -0.000000000000241 Root 44 : 4.584109276515693 Change is -0.000000000000216 Root 45 : 4.585808618687986 Change is -0.000000000000316 Root 46 : 4.665285003692485 Change is -0.000000000000166 Root 47 : 4.709828455423646 Change is -0.000000000000190 Root 48 : 4.740061714185449 Change is -0.000000000000520 Root 49 : 4.748756711336108 Change is -0.000000000000190 Root 50 : 4.753079741122363 Change is -0.000000000000166 Root 51 : 4.757651993867178 Change is -0.000000000000133 Root 52 : 4.769405186001952 Change is -0.000000000000239 Root 53 : 4.879728777637333 Change is -0.000000000000166 Root 54 : 4.902335537522292 Change is -0.000000000000165 Root 55 : 4.911685567174127 Change is -0.000000000000181 Root 56 : 4.934773813416403 Change is -0.000000000000190 Root 57 : 4.963679596061145 Change is -0.000000000000102 Root 58 : 5.013685934617771 Change is -0.000000000000174 Root 59 : 5.017720537890536 Change is -0.000000000000090 Root 60 : 5.027910550033934 Change is -0.000000000000258 Root 61 : 5.062451436021509 Change is -0.000000000000174 Root 62 : 5.068581364974595 Change is -0.000000000000185 Root 63 : 5.076537217245233 Change is -0.000000000000102 Root 64 : 5.189708356690345 Change is -0.000000000000461 Root 65 : 5.233433756847172 Change is -0.000000000000085 Root 66 : 5.263467944264725 Change is -0.000000000000455 Root 67 : 5.282734393275368 Change is -0.000000000000126 Root 68 : 5.325664035932228 Change is -0.000000000000115 Root 69 : 5.342385715612652 Change is -0.000000000000424 Root 70 : 5.483523702855432 Change is -0.000000000000362 Root 71 : 5.497186053144723 Change is -0.000000000000755 Root 72 : 5.532203214115958 Change is -0.000000000000221 Root 73 : 5.620806990481689 Change is -0.000000000002419 Root 74 : 5.638023644592524 Change is -0.000000000002604 Root 75 : 5.638830711536849 Change is -0.000000000000740 Root 76 : 5.667133682465535 Change is -0.000000000000447 Root 77 : 5.673955397729650 Change is -0.000000000000243 Root 78 : 5.739325518523736 Change is -0.000000000002176 Root 79 : 5.751893481804286 Change is -0.000000000001287 Root 80 : 5.763152290832466 Change is -0.000000000000286 Root 81 : 5.785709452204535 Change is -0.000000000000966 Root 82 : 5.790985490528146 Change is -0.000000000001000 Root 83 : 5.877650989122422 Change is -0.000000000007706 Root 84 : 5.890179045112699 Change is -0.000000000018953 Root 85 : 5.942656796306053 Change is -0.000000000001103 Root 86 : 5.950936218607051 Change is -0.000000000000224 Root 87 : 6.024200952131405 Change is -0.000000000000390 Root 88 : 6.025133619009616 Change is -0.000000000000243 Root 89 : 6.033354976621466 Change is -0.000000000000677 Root 90 : 6.065643353657266 Change is -0.000000000043441 Root 91 : 6.071852350171295 Change is -0.000000000001501 Root 92 : 6.107183890160559 Change is -0.000000000024950 Root 93 : 6.127041535810979 Change is -0.000000000001029 Root 94 : 6.130417190957297 Change is -0.000000000009107 Root 95 : 6.157081603396448 Change is -0.000000000001288 Root 96 : 6.159465482994002 Change is -0.000000000003584 Root 97 : 6.199331619588228 Change is -0.000000000156197 Root 98 : 6.219584309771849 Change is -0.000000000045202 Root 99 : 6.278337794596775 Change is -0.000000002251941 Root 100 : 6.297194454150905 Change is -0.000000209850289 Iteration 9 Dimension 744 NMult 3129 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000128258 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000111141 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000061377 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.000001000506342 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000095142 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000334945 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000242046 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001007124327 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000016267 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000001188 Root 59 not converged, maximum delta is 0.000001000014949 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000003668 Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001005326316 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000276524 Root 79 not converged, maximum delta is 0.000001000165555 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000311520 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001803421 Root 84 not converged, maximum delta is 0.000001000153443 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001507790004 Root 91 not converged, maximum delta is 0.000001000481909 Root 92 not converged, maximum delta is 0.000001006755157 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000309178 Root 95 not converged, maximum delta is 0.000001000309061 Root 96 not converged, maximum delta is 0.000001001330930 Root 97 not converged, maximum delta is 0.000006265496669 Root 98 not converged, maximum delta is 0.000001210991093 Root 99 not converged, maximum delta is 0.000013736821664 Root 100 not converged, maximum delta is 0.000995876420276 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438668 Change is -0.000000000000319 Root 2 : 0.879666641308289 Change is 0.000000000000137 Root 3 : 1.262067395220596 Change is 0.000000000000893 Root 4 : 1.278512338761397 Change is -0.000000000000486 Root 5 : 1.569823465758545 Change is -0.000000000000215 Root 6 : 2.397375241216139 Change is -0.000000000000036 Root 7 : 2.403170648690018 Change is -0.000000000000372 Root 8 : 2.459710147095469 Change is 0.000000000000016 Root 9 : 2.608493175102612 Change is -0.000000000000764 Root 10 : 2.623556267384351 Change is -0.000000000000225 Root 11 : 2.633418801105329 Change is -0.000000000000260 Root 12 : 2.633927845501471 Change is -0.000000000000097 Root 13 : 2.637215966224219 Change is 0.000000000000126 Root 14 : 2.958271941740633 Change is -0.000000000000187 Root 15 : 2.960623558001831 Change is -0.000000000000089 Root 16 : 3.073883791263149 Change is -0.000000000000434 Root 17 : 3.251797783351007 Change is -0.000000000000125 Root 18 : 3.252149561935285 Change is -0.000000000000145 Root 19 : 3.255018631371052 Change is -0.000000000000249 Root 20 : 3.273130179420471 Change is -0.000000000000240 Root 21 : 3.438756965083088 Change is -0.000000000000144 Root 22 : 3.589299491598789 Change is -0.000000000000298 Root 23 : 3.681235206645496 Change is -0.000000000000056 Root 24 : 3.710340585087259 Change is -0.000000000000987 Root 25 : 3.721139930637192 Change is -0.000000000000131 Root 26 : 3.766371687910580 Change is -0.000000000000176 Root 27 : 3.871945556367458 Change is -0.000000000000166 Root 28 : 4.032223870284374 Change is 0.000000000000147 Root 29 : 4.034585342275587 Change is -0.000000000000212 Root 30 : 4.070860264908761 Change is -0.000000000000042 Root 31 : 4.128345307863051 Change is -0.000000000000115 Root 32 : 4.232456782384685 Change is -0.000000000000913 Root 33 : 4.248704941938998 Change is -0.000000000000335 Root 34 : 4.263755326763213 Change is -0.000000000000128 Root 35 : 4.267283000053583 Change is -0.000000000000057 Root 36 : 4.289231550725201 Change is -0.000000000000162 Root 37 : 4.405490772640364 Change is -0.000000000000113 Root 38 : 4.410872263765183 Change is -0.000000000000431 Root 39 : 4.445526417294912 Change is -0.000000000000976 Root 40 : 4.452597458296657 Change is -0.000000000000186 Root 41 : 4.458655852157359 Change is -0.000000000000112 Root 42 : 4.460080490553536 Change is -0.000000000000073 Root 43 : 4.583445369504901 Change is -0.000000000000027 Root 44 : 4.584109276515611 Change is -0.000000000000082 Root 45 : 4.585808618687197 Change is -0.000000000000789 Root 46 : 4.665285003692375 Change is -0.000000000000110 Root 47 : 4.709828455423581 Change is -0.000000000000066 Root 48 : 4.740061714185375 Change is -0.000000000000075 Root 49 : 4.748756711336013 Change is -0.000000000000096 Root 50 : 4.753079741122221 Change is -0.000000000000142 Root 51 : 4.757651993867152 Change is -0.000000000000026 Root 52 : 4.769405186001825 Change is -0.000000000000128 Root 53 : 4.879728777637253 Change is -0.000000000000079 Root 54 : 4.902335537522272 Change is -0.000000000000020 Root 55 : 4.911685567174010 Change is -0.000000000000116 Root 56 : 4.934773813416331 Change is -0.000000000000071 Root 57 : 4.963679596061032 Change is -0.000000000000113 Root 58 : 5.013685934617068 Change is -0.000000000000704 Root 59 : 5.017720537890492 Change is -0.000000000000045 Root 60 : 5.027910550033868 Change is -0.000000000000066 Root 61 : 5.062451436020575 Change is -0.000000000000934 Root 62 : 5.068581364974482 Change is -0.000000000000114 Root 63 : 5.076537217244630 Change is -0.000000000000603 Root 64 : 5.189708356690096 Change is -0.000000000000249 Root 65 : 5.233433756846653 Change is -0.000000000000520 Root 66 : 5.263467944264624 Change is -0.000000000000100 Root 67 : 5.282734393275231 Change is -0.000000000000138 Root 68 : 5.325664035932086 Change is -0.000000000000141 Root 69 : 5.342385715612566 Change is -0.000000000000086 Root 70 : 5.483523702855314 Change is -0.000000000000118 Root 71 : 5.497186053144415 Change is -0.000000000000308 Root 72 : 5.532203214115816 Change is -0.000000000000142 Root 73 : 5.620806990481464 Change is -0.000000000000225 Root 74 : 5.638023644592423 Change is -0.000000000000100 Root 75 : 5.638830711536690 Change is -0.000000000000159 Root 76 : 5.667133682465445 Change is -0.000000000000089 Root 77 : 5.673955397729514 Change is -0.000000000000137 Root 78 : 5.739325518523547 Change is -0.000000000000190 Root 79 : 5.751893481803806 Change is -0.000000000000480 Root 80 : 5.763152290832315 Change is -0.000000000000153 Root 81 : 5.785709452204049 Change is -0.000000000000486 Root 82 : 5.790985490527989 Change is -0.000000000000157 Root 83 : 5.877650989121312 Change is -0.000000000001110 Root 84 : 5.890179045105572 Change is -0.000000000007127 Root 85 : 5.942656796305673 Change is -0.000000000000380 Root 86 : 5.950936218606522 Change is -0.000000000000529 Root 87 : 6.024200952131453 Change is 0.000000000000048 Root 88 : 6.025133619009523 Change is -0.000000000000094 Root 89 : 6.033354976621057 Change is -0.000000000000409 Root 90 : 6.065643353614401 Change is -0.000000000042865 Root 91 : 6.071852350170233 Change is -0.000000000001063 Root 92 : 6.107183890135674 Change is -0.000000000024885 Root 93 : 6.127041535810318 Change is -0.000000000000660 Root 94 : 6.130417190954449 Change is -0.000000000002847 Root 95 : 6.157081603395542 Change is -0.000000000000906 Root 96 : 6.159465482991980 Change is -0.000000000002023 Root 97 : 6.199331619400149 Change is -0.000000000188079 Root 98 : 6.219584309750529 Change is -0.000000000021320 Root 99 : 6.278337793624961 Change is -0.000000000971814 Root 100 : 6.297194174246094 Change is -0.000000279904810 Iteration 10 Dimension 771 NMult 3156 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000126075 Root 6 not converged, maximum delta is 0.000001000006239 Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000170728 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000072883 Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000005094 Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000054209 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000196986 Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000416859 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001001406682 Root 27 not converged, maximum delta is 0.000001000039676 Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000036699 Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001004789964 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000528351 Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000003306 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000159347 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000020592 Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000039934 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000033492 Root 65 not converged, maximum delta is 0.000001000292197 Root 66 not converged, maximum delta is 0.000001000235672 Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000082598 Root 71 not converged, maximum delta is 0.000001005824934 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000276624 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000216144 Root 84 not converged, maximum delta is 0.000001000044336 Root 85 not converged, maximum delta is 0.000001000073620 Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000265664 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001475354856 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001003095754 Root 93 not converged, maximum delta is 0.000001000928354 Root 94 not converged, maximum delta is 0.000001000309507 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000007055623767 Root 98 not converged, maximum delta is 0.000001008709036 Root 99 not converged, maximum delta is 0.000008894086575 Root 100 not converged, maximum delta is 0.000851250837399 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439083 Change is 0.000000000000415 Root 2 : 0.879666641307914 Change is -0.000000000000375 Root 3 : 1.262067395220568 Change is -0.000000000000028 Root 4 : 1.278512338761579 Change is 0.000000000000182 Root 5 : 1.569823465757298 Change is -0.000000000001247 Root 6 : 2.397375241216171 Change is 0.000000000000032 Root 7 : 2.403170648690027 Change is 0.000000000000009 Root 8 : 2.459710147095280 Change is -0.000000000000190 Root 9 : 2.608493175102493 Change is -0.000000000000119 Root 10 : 2.623556267384212 Change is -0.000000000000139 Root 11 : 2.633418801105306 Change is -0.000000000000023 Root 12 : 2.633927845501077 Change is -0.000000000000394 Root 13 : 2.637215966223925 Change is -0.000000000000294 Root 14 : 2.958271941740365 Change is -0.000000000000268 Root 15 : 2.960623558001848 Change is 0.000000000000017 Root 16 : 3.073883791262707 Change is -0.000000000000442 Root 17 : 3.251797783350515 Change is -0.000000000000493 Root 18 : 3.252149561935258 Change is -0.000000000000028 Root 19 : 3.255018631370980 Change is -0.000000000000072 Root 20 : 3.273130179420618 Change is 0.000000000000147 Root 21 : 3.438756965083251 Change is 0.000000000000163 Root 22 : 3.589299491598567 Change is -0.000000000000222 Root 23 : 3.681235206645369 Change is -0.000000000000127 Root 24 : 3.710340585087142 Change is -0.000000000000117 Root 25 : 3.721139930637040 Change is -0.000000000000152 Root 26 : 3.766371687910585 Change is 0.000000000000006 Root 27 : 3.871945556367429 Change is -0.000000000000029 Root 28 : 4.032223870284162 Change is -0.000000000000211 Root 29 : 4.034585342275496 Change is -0.000000000000091 Root 30 : 4.070860264908519 Change is -0.000000000000242 Root 31 : 4.128345307862879 Change is -0.000000000000172 Root 32 : 4.232456782376680 Change is -0.000000000008005 Root 33 : 4.248704941938105 Change is -0.000000000000893 Root 34 : 4.263755326762796 Change is -0.000000000000416 Root 35 : 4.267283000053451 Change is -0.000000000000133 Root 36 : 4.289231550725130 Change is -0.000000000000072 Root 37 : 4.405490772640302 Change is -0.000000000000060 Root 38 : 4.410872263765049 Change is -0.000000000000134 Root 39 : 4.445526417294876 Change is -0.000000000000035 Root 40 : 4.452597458296499 Change is -0.000000000000158 Root 41 : 4.458655852157295 Change is -0.000000000000063 Root 42 : 4.460080490553466 Change is -0.000000000000069 Root 43 : 4.583445369504831 Change is -0.000000000000069 Root 44 : 4.584109276515522 Change is -0.000000000000088 Root 45 : 4.585808618686748 Change is -0.000000000000449 Root 46 : 4.665285003692310 Change is -0.000000000000065 Root 47 : 4.709828455423477 Change is -0.000000000000104 Root 48 : 4.740061714185305 Change is -0.000000000000069 Root 49 : 4.748756711335952 Change is -0.000000000000060 Root 50 : 4.753079741122159 Change is -0.000000000000062 Root 51 : 4.757651993867031 Change is -0.000000000000121 Root 52 : 4.769405186001825 Change is 0.000000000000001 Root 53 : 4.879728777637150 Change is -0.000000000000103 Root 54 : 4.902335537521151 Change is -0.000000000001121 Root 55 : 4.911685567173980 Change is -0.000000000000030 Root 56 : 4.934773813416237 Change is -0.000000000000094 Root 57 : 4.963679596060867 Change is -0.000000000000165 Root 58 : 5.013685934616879 Change is -0.000000000000189 Root 59 : 5.017720537889731 Change is -0.000000000000761 Root 60 : 5.027910550033783 Change is -0.000000000000085 Root 61 : 5.062451436020457 Change is -0.000000000000118 Root 62 : 5.068581364974469 Change is -0.000000000000013 Root 63 : 5.076537217244601 Change is -0.000000000000029 Root 64 : 5.189708356690057 Change is -0.000000000000039 Root 65 : 5.233433756846589 Change is -0.000000000000064 Root 66 : 5.263467944264278 Change is -0.000000000000347 Root 67 : 5.282734393275149 Change is -0.000000000000082 Root 68 : 5.325664035932080 Change is -0.000000000000006 Root 69 : 5.342385715612515 Change is -0.000000000000051 Root 70 : 5.483523702855192 Change is -0.000000000000122 Root 71 : 5.497186053144221 Change is -0.000000000000195 Root 72 : 5.532203214115814 Change is -0.000000000000002 Root 73 : 5.620806990481291 Change is -0.000000000000173 Root 74 : 5.638023644592304 Change is -0.000000000000119 Root 75 : 5.638830711536488 Change is -0.000000000000202 Root 76 : 5.667133682465354 Change is -0.000000000000091 Root 77 : 5.673955397729483 Change is -0.000000000000030 Root 78 : 5.739325518522698 Change is -0.000000000000849 Root 79 : 5.751893481803724 Change is -0.000000000000082 Root 80 : 5.763152290832254 Change is -0.000000000000060 Root 81 : 5.785709452203794 Change is -0.000000000000255 Root 82 : 5.790985490527913 Change is -0.000000000000077 Root 83 : 5.877650989120875 Change is -0.000000000000437 Root 84 : 5.890179045103746 Change is -0.000000000001825 Root 85 : 5.942656796305518 Change is -0.000000000000156 Root 86 : 5.950936218606507 Change is -0.000000000000015 Root 87 : 6.024200952131374 Change is -0.000000000000079 Root 88 : 6.025133619009444 Change is -0.000000000000079 Root 89 : 6.033354976621101 Change is 0.000000000000044 Root 90 : 6.065643353557111 Change is -0.000000000057289 Root 91 : 6.071852350164598 Change is -0.000000000005635 Root 92 : 6.107183890102953 Change is -0.000000000032720 Root 93 : 6.127041535809975 Change is -0.000000000000343 Root 94 : 6.130417190952235 Change is -0.000000000002214 Root 95 : 6.157081603395003 Change is -0.000000000000539 Root 96 : 6.159465482990550 Change is -0.000000000001430 Root 97 : 6.199331619199350 Change is -0.000000000200798 Root 98 : 6.219584309740767 Change is -0.000000000009762 Root 99 : 6.278337793272501 Change is -0.000000000352460 Root 100 : 6.297193937461555 Change is -0.000000236784540 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 135 NMult 3291 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195832790 Root 2 : 0.879666808580727 Root 3 : 1.262067549034822 Root 4 : 1.278512484341551 Root 5 : 1.569823625103965 Root 6 : 2.397375398857337 Root 7 : 2.403170789688141 Root 8 : 2.459710297643708 Root 9 : 2.608493338484315 Root 10 : 2.623556434305495 Root 11 : 2.633418945104792 Root 12 : 2.633927979211581 Root 13 : 2.637216111542198 Root 14 : 2.958272083312828 Root 15 : 2.960623697635839 Root 16 : 3.073883948084072 Root 17 : 3.251797911322812 Root 18 : 3.252149696354798 Root 19 : 3.255018761054249 Root 20 : 3.273130338172847 Root 21 : 3.438757117428226 Root 22 : 3.589299635248500 Root 23 : 3.681235363711616 Root 24 : 3.710340738576685 Root 25 : 3.721140076936578 Root 26 : 3.766371837035162 Root 27 : 3.871945715426410 Root 28 : 4.032224019534819 Root 29 : 4.034585481873135 Root 30 : 4.070860414270334 Root 31 : 4.128345454389680 Root 32 : 4.232456948251665 Root 33 : 4.248705099082348 Root 34 : 4.263755466662711 Root 35 : 4.267283140861464 Root 36 : 4.289231707690634 Root 37 : 4.405490948919690 Root 38 : 4.410872429379150 Root 39 : 4.445526562401643 Root 40 : 4.452597590263838 Root 41 : 4.458655968675392 Root 42 : 4.460080652182404 Root 43 : 4.583445506847301 Root 44 : 4.584109405075130 Root 45 : 4.585808732590681 Root 46 : 4.665285149777397 Root 47 : 4.709828610001824 Root 48 : 4.740061876857150 Root 49 : 4.748756859397372 Root 50 : 4.753079894060310 Root 51 : 4.757652153404684 Root 52 : 4.769405335114459 Root 53 : 4.879728906759169 Root 54 : 4.902335688182103 Root 55 : 4.911685713441682 Root 56 : 4.934773976779554 Root 57 : 4.963679751770733 Root 58 : 5.013686078749712 Root 59 : 5.017720685810310 Root 60 : 5.027910706467310 Root 61 : 5.062451582090202 Root 62 : 5.068581506729495 Root 63 : 5.076537375267151 Root 64 : 5.189708508925702 Root 65 : 5.233433902977057 Root 66 : 5.263468086955778 Root 67 : 5.282734532844229 Root 68 : 5.325664183765306 Root 69 : 5.342385868088514 Root 70 : 5.483523871268247 Root 71 : 5.497186215251650 Root 72 : 5.532203366688437 Root 73 : 5.620807137419606 Root 74 : 5.638023796408212 Root 75 : 5.638830879511882 Root 76 : 5.667133829492148 Root 77 : 5.673955564382934 Root 78 : 5.739325681989476 Root 79 : 5.751893640333281 Root 80 : 5.763152460920244 Root 81 : 5.785709604138304 Root 82 : 5.790985637564996 Root 83 : 5.877651145969401 Root 84 : 5.890179192955926 Root 85 : 5.942656961801744 Root 86 : 5.950936377636593 Root 87 : 6.024201099286892 Root 88 : 6.025133747217499 Root 89 : 6.033355123074823 Root 90 : 6.065643504633121 Root 91 : 6.071852507545299 Root 92 : 6.107184049886547 Root 93 : 6.127041668942359 Root 94 : 6.130417330001900 Root 95 : 6.157081742742132 Root 96 : 6.159465625312933 Root 97 : 6.199331771318008 Root 98 : 6.219584453034787 Root 99 : 6.278337948880830 Root 100 : 6.297193991767950 Iteration 2 Dimension 235 NMult 3391 Root 1 not converged, maximum delta is 0.000001053643959 Root 2 not converged, maximum delta is 0.000001060713239 Root 3 not converged, maximum delta is 0.000001144001501 Root 4 not converged, maximum delta is 0.000001081805931 Root 5 not converged, maximum delta is 0.000001082809304 Root 6 not converged, maximum delta is 0.000001091173807 Root 7 not converged, maximum delta is 0.000001071231865 Root 8 not converged, maximum delta is 0.000001106032252 Root 9 not converged, maximum delta is 0.000001127146162 Root 10 not converged, maximum delta is 0.000001039038657 Root 11 not converged, maximum delta is 0.000007741644559 Root 12 not converged, maximum delta is 0.000008127346583 Root 13 not converged, maximum delta is 0.000001136876094 Root 14 not converged, maximum delta is 0.000001134596225 Root 15 not converged, maximum delta is 0.000001106926881 Root 16 not converged, maximum delta is 0.000001060305867 Root 17 not converged, maximum delta is 0.000002637438568 Root 18 not converged, maximum delta is 0.000002681759633 Root 19 not converged, maximum delta is 0.000002305204788 Root 20 not converged, maximum delta is 0.000001142810643 Root 21 not converged, maximum delta is 0.000001128595391 Root 22 not converged, maximum delta is 0.000001100861670 Root 23 not converged, maximum delta is 0.000001144353520 Root 24 not converged, maximum delta is 0.000001069361147 Root 25 not converged, maximum delta is 0.000001046341528 Root 26 not converged, maximum delta is 0.000001062587349 Root 27 not converged, maximum delta is 0.000001094543631 Root 28 not converged, maximum delta is 0.000001053734196 Root 29 not converged, maximum delta is 0.000001170668364 Root 30 not converged, maximum delta is 0.000001061767497 Root 31 not converged, maximum delta is 0.000001114770667 Root 32 not converged, maximum delta is 0.000001099440814 Root 33 not converged, maximum delta is 0.000001050057351 Root 34 not converged, maximum delta is 0.000001052285487 Root 35 not converged, maximum delta is 0.000001083243049 Root 36 not converged, maximum delta is 0.000001026325943 Root 37 not converged, maximum delta is 0.000001423117529 Root 38 not converged, maximum delta is 0.000001428377584 Root 39 not converged, maximum delta is 0.000025528534981 Root 40 not converged, maximum delta is 0.000001062944307 Root 41 not converged, maximum delta is 0.000002749537450 Root 42 not converged, maximum delta is 0.000003345145407 Root 43 not converged, maximum delta is 0.000011380652064 Root 44 not converged, maximum delta is 0.000011747098012 Root 45 not converged, maximum delta is 0.000003449065096 Root 46 not converged, maximum delta is 0.000001077882619 Root 47 not converged, maximum delta is 0.000001089806302 Root 48 not converged, maximum delta is 0.000001158244993 Root 49 not converged, maximum delta is 0.000001170801452 Root 50 not converged, maximum delta is 0.000001084864277 Root 51 not converged, maximum delta is 0.000001141974597 Root 52 not converged, maximum delta is 0.000001080787179 Root 53 not converged, maximum delta is 0.000001146613832 Root 54 not converged, maximum delta is 0.000001406544338 Root 55 not converged, maximum delta is 0.000001060720530 Root 56 not converged, maximum delta is 0.000001145733270 Root 57 not converged, maximum delta is 0.000001088497490 Root 58 not converged, maximum delta is 0.000002908611688 Root 59 not converged, maximum delta is 0.000002478616407 Root 60 not converged, maximum delta is 0.000001137795167 Root 61 not converged, maximum delta is 0.000001052586990 Root 62 not converged, maximum delta is 0.000001032219336 Root 63 not converged, maximum delta is 0.000001046085330 Root 64 not converged, maximum delta is 0.000001211641226 Root 65 not converged, maximum delta is 0.000001249733615 Root 66 not converged, maximum delta is 0.000001074051095 Root 67 not converged, maximum delta is 0.000001115718834 Root 68 not converged, maximum delta is 0.000001168919442 Root 69 not converged, maximum delta is 0.000001429855510 Root 70 not converged, maximum delta is 0.000001102982319 Root 71 not converged, maximum delta is 0.000001070796181 Root 72 not converged, maximum delta is 0.000001124962283 Root 73 not converged, maximum delta is 0.000001085056848 Root 74 not converged, maximum delta is 0.000001482262210 Root 75 not converged, maximum delta is 0.000001941029584 Root 76 not converged, maximum delta is 0.000001211056545 Root 77 not converged, maximum delta is 0.000001200817413 Root 78 not converged, maximum delta is 0.000001401141959 Root 79 not converged, maximum delta is 0.000001123803616 Root 80 not converged, maximum delta is 0.000002371757181 Root 81 not converged, maximum delta is 0.000001057326163 Root 82 not converged, maximum delta is 0.000001912783644 Root 83 not converged, maximum delta is 0.000008210804627 Root 84 not converged, maximum delta is 0.000001202789611 Root 85 not converged, maximum delta is 0.000001073931989 Root 86 not converged, maximum delta is 0.000001065016739 Root 87 not converged, maximum delta is 0.000004041991459 Root 88 not converged, maximum delta is 0.000001134146402 Root 89 not converged, maximum delta is 0.000001239137291 Root 90 not converged, maximum delta is 0.000005418685725 Root 91 not converged, maximum delta is 0.000006329394019 Root 92 not converged, maximum delta is 0.000021417280006 Root 93 not converged, maximum delta is 0.000001076988742 Root 94 not converged, maximum delta is 0.000001334093396 Root 95 not converged, maximum delta is 0.000001217676087 Root 96 not converged, maximum delta is 0.000001046792369 Root 97 not converged, maximum delta is 0.000001681790493 Root 98 not converged, maximum delta is 0.000001071359014 Root 99 not converged, maximum delta is 0.000005059618285 Root 100 not converged, maximum delta is 0.000031398171360 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036782797 Change is -0.000000159049993 Root 2 : 0.879666641713445 Change is -0.000000166867282 Root 3 : 1.262067395619794 Change is -0.000000153415028 Root 4 : 1.278512339195896 Change is -0.000000145145656 Root 5 : 1.569823466203841 Change is -0.000000158900124 Root 6 : 2.397375241583906 Change is -0.000000157273431 Root 7 : 2.403170649054737 Change is -0.000000140633404 Root 8 : 2.459710147691681 Change is -0.000000149952027 Root 9 : 2.608493175442943 Change is -0.000000163041372 Root 10 : 2.623556267759351 Change is -0.000000166546144 Root 11 : 2.633418801383174 Change is -0.000000143721618 Root 12 : 2.633927845731337 Change is -0.000000133480243 Root 13 : 2.637215966501325 Change is -0.000000145040873 Root 14 : 2.958271942002502 Change is -0.000000141310326 Root 15 : 2.960623558357812 Change is -0.000000139278027 Root 16 : 3.073883791647101 Change is -0.000000156436971 Root 17 : 3.251797783511124 Change is -0.000000127811689 Root 18 : 3.252149562167720 Change is -0.000000134187077 Root 19 : 3.255018631635700 Change is -0.000000129418548 Root 20 : 3.273130179769208 Change is -0.000000158403639 Root 21 : 3.438756965411283 Change is -0.000000152016943 Root 22 : 3.589299492188303 Change is -0.000000143060197 Root 23 : 3.681235207140207 Change is -0.000000156571409 Root 24 : 3.710340585543431 Change is -0.000000153033253 Root 25 : 3.721139931009680 Change is -0.000000145926898 Root 26 : 3.766371688346378 Change is -0.000000148688784 Root 27 : 3.871945556770095 Change is -0.000000158656315 Root 28 : 4.032223870626672 Change is -0.000000148908147 Root 29 : 4.034585342592222 Change is -0.000000139280913 Root 30 : 4.070860265429044 Change is -0.000000148841291 Root 31 : 4.128345308369922 Change is -0.000000146019758 Root 32 : 4.232456782990932 Change is -0.000000165260733 Root 33 : 4.248704942331713 Change is -0.000000156750635 Root 34 : 4.263755327005938 Change is -0.000000139656773 Root 35 : 4.267283000320136 Change is -0.000000140541328 Root 36 : 4.289231551093923 Change is -0.000000156596712 Root 37 : 4.405490773156751 Change is -0.000000175762940 Root 38 : 4.410872264152866 Change is -0.000000165226284 Root 39 : 4.445526431360718 Change is -0.000000131040925 Root 40 : 4.452597458538323 Change is -0.000000131725515 Root 41 : 4.458655852371295 Change is -0.000000116304097 Root 42 : 4.460080491006466 Change is -0.000000161175938 Root 43 : 4.583445369691015 Change is -0.000000137156286 Root 44 : 4.584109276720485 Change is -0.000000128354644 Root 45 : 4.585808618875101 Change is -0.000000113715579 Root 46 : 4.665285004122740 Change is -0.000000145654656 Root 47 : 4.709828455855783 Change is -0.000000154146041 Root 48 : 4.740061714582926 Change is -0.000000162274224 Root 49 : 4.748756711738050 Change is -0.000000147659322 Root 50 : 4.753079741543463 Change is -0.000000152516847 Root 51 : 4.757651994226034 Change is -0.000000159178650 Root 52 : 4.769405186458002 Change is -0.000000148656457 Root 53 : 4.879728778216371 Change is -0.000000128542798 Root 54 : 4.902335538187089 Change is -0.000000149995014 Root 55 : 4.911685567562041 Change is -0.000000145879640 Root 56 : 4.934773813868340 Change is -0.000000162911215 Root 57 : 4.963679596496112 Change is -0.000000155274621 Root 58 : 5.013685935018582 Change is -0.000000143731130 Root 59 : 5.017720538303684 Change is -0.000000147506626 Root 60 : 5.027910550403867 Change is -0.000000156063443 Root 61 : 5.062451436319600 Change is -0.000000145770601 Root 62 : 5.068581365276280 Change is -0.000000141453214 Root 63 : 5.076537217665668 Change is -0.000000157601483 Root 64 : 5.189708357076861 Change is -0.000000151848841 Root 65 : 5.233433757454513 Change is -0.000000145522544 Root 66 : 5.263467944699079 Change is -0.000000142256698 Root 67 : 5.282734393767203 Change is -0.000000139077026 Root 68 : 5.325664036342721 Change is -0.000000147422584 Root 69 : 5.342385716082628 Change is -0.000000152005886 Root 70 : 5.483523703301997 Change is -0.000000167966250 Root 71 : 5.497186053670377 Change is -0.000000161581272 Root 72 : 5.532203214528521 Change is -0.000000152159915 Root 73 : 5.620806990836796 Change is -0.000000146582811 Root 74 : 5.638023644942287 Change is -0.000000151465925 Root 75 : 5.638830712072538 Change is -0.000000167439343 Root 76 : 5.667133682928579 Change is -0.000000146563569 Root 77 : 5.673955398167736 Change is -0.000000166215199 Root 78 : 5.739325519170317 Change is -0.000000162819159 Root 79 : 5.751893482258382 Change is -0.000000158074899 Root 80 : 5.763152292551522 Change is -0.000000168368722 Root 81 : 5.785709452670471 Change is -0.000000151467833 Root 82 : 5.790985491590324 Change is -0.000000145974672 Root 83 : 5.877651005187409 Change is -0.000000140781992 Root 84 : 5.890179045850320 Change is -0.000000147105606 Root 85 : 5.942656796930713 Change is -0.000000164871031 Root 86 : 5.950936219084663 Change is -0.000000158551929 Root 87 : 6.024200952715626 Change is -0.000000146571267 Root 88 : 6.025133619277914 Change is -0.000000127939585 Root 89 : 6.033354976998533 Change is -0.000000146076290 Root 90 : 6.065643354692076 Change is -0.000000149941044 Root 91 : 6.071852351968728 Change is -0.000000155576571 Root 92 : 6.107183976864838 Change is -0.000000073021709 Root 93 : 6.127041536125868 Change is -0.000000132816490 Root 94 : 6.130417191512138 Change is -0.000000138489762 Root 95 : 6.157081603699357 Change is -0.000000139042776 Root 96 : 6.159465483278566 Change is -0.000000142034367 Root 97 : 6.199331619506639 Change is -0.000000151811368 Root 98 : 6.219584310014749 Change is -0.000000143020037 Root 99 : 6.278337793952843 Change is -0.000000154927988 Root 100 : 6.297193836457541 Change is -0.000000155310408 Iteration 3 Dimension 335 NMult 3491 Root 1 not converged, maximum delta is 0.000001051361106 Root 2 not converged, maximum delta is 0.000001062125102 Root 3 not converged, maximum delta is 0.000001048089767 Root 4 not converged, maximum delta is 0.000001059118059 Root 5 not converged, maximum delta is 0.000001068828015 Root 6 not converged, maximum delta is 0.000001078433312 Root 7 not converged, maximum delta is 0.000001027158094 Root 8 not converged, maximum delta is 0.000001083287681 Root 9 not converged, maximum delta is 0.000001052218263 Root 10 not converged, maximum delta is 0.000001034657883 Root 11 not converged, maximum delta is 0.000001026056691 Root 12 not converged, maximum delta is 0.000001037305581 Root 13 not converged, maximum delta is 0.000001032909142 Root 14 not converged, maximum delta is 0.000001032177635 Root 15 not converged, maximum delta is 0.000001037377651 Root 16 not converged, maximum delta is 0.000001044699743 Root 17 not converged, maximum delta is 0.000001028881276 Root 18 not converged, maximum delta is 0.000001031763825 Root 19 not converged, maximum delta is 0.000001027313208 Root 20 not converged, maximum delta is 0.000001027384658 Root 21 not converged, maximum delta is 0.000001049371791 Root 22 not converged, maximum delta is 0.000001075220743 Root 23 not converged, maximum delta is 0.000001056491145 Root 24 not converged, maximum delta is 0.000001035606714 Root 25 not converged, maximum delta is 0.000001053839865 Root 26 not converged, maximum delta is 0.000001035166004 Root 27 not converged, maximum delta is 0.000001054217928 Root 28 not converged, maximum delta is 0.000001040165631 Root 29 not converged, maximum delta is 0.000001051001868 Root 30 not converged, maximum delta is 0.000001054693598 Root 31 not converged, maximum delta is 0.000001067748740 Root 32 not converged, maximum delta is 0.000001082722134 Root 33 not converged, maximum delta is 0.000001069578101 Root 34 not converged, maximum delta is 0.000001024128754 Root 35 not converged, maximum delta is 0.000001044757662 Root 36 not converged, maximum delta is 0.000001026325854 Root 37 not converged, maximum delta is 0.000001062999495 Root 38 not converged, maximum delta is 0.000001036195685 Root 39 not converged, maximum delta is 0.000025240556420 Root 40 not converged, maximum delta is 0.000001066976373 Root 41 not converged, maximum delta is 0.000001030637974 Root 42 not converged, maximum delta is 0.000001156236170 Root 43 not converged, maximum delta is 0.000001022461478 Root 44 not converged, maximum delta is 0.000001026510272 Root 45 not converged, maximum delta is 0.000001030308491 Root 46 not converged, maximum delta is 0.000001037985363 Root 47 not converged, maximum delta is 0.000001057474231 Root 48 not converged, maximum delta is 0.000001051713000 Root 49 not converged, maximum delta is 0.000001042114091 Root 50 not converged, maximum delta is 0.000001084557698 Root 51 not converged, maximum delta is 0.000001095815679 Root 52 not converged, maximum delta is 0.000001049285171 Root 53 not converged, maximum delta is 0.000001042992324 Root 54 not converged, maximum delta is 0.000001095978074 Root 55 not converged, maximum delta is 0.000001035013496 Root 56 not converged, maximum delta is 0.000001039229914 Root 57 not converged, maximum delta is 0.000001061601237 Root 58 not converged, maximum delta is 0.000001042804675 Root 59 not converged, maximum delta is 0.000001061154947 Root 60 not converged, maximum delta is 0.000001046774364 Root 61 not converged, maximum delta is 0.000001033423259 Root 62 not converged, maximum delta is 0.000001032217752 Root 63 not converged, maximum delta is 0.000001040924351 Root 64 not converged, maximum delta is 0.000001040775355 Root 65 not converged, maximum delta is 0.000001051642038 Root 66 not converged, maximum delta is 0.000001047015278 Root 67 not converged, maximum delta is 0.000001140054453 Root 68 not converged, maximum delta is 0.000001150133716 Root 69 not converged, maximum delta is 0.000002254567673 Root 70 not converged, maximum delta is 0.000001055181325 Root 71 not converged, maximum delta is 0.000001067561725 Root 72 not converged, maximum delta is 0.000001055398671 Root 73 not converged, maximum delta is 0.000001037949650 Root 74 not converged, maximum delta is 0.000001096639696 Root 75 not converged, maximum delta is 0.000001075457476 Root 76 not converged, maximum delta is 0.000001094946205 Root 77 not converged, maximum delta is 0.000001044327503 Root 78 not converged, maximum delta is 0.000001124861844 Root 79 not converged, maximum delta is 0.000001022523705 Root 80 not converged, maximum delta is 0.000002145610347 Root 81 not converged, maximum delta is 0.000001034240849 Root 82 not converged, maximum delta is 0.000001949371421 Root 83 not converged, maximum delta is 0.000008216241458 Root 84 not converged, maximum delta is 0.000001123152682 Root 85 not converged, maximum delta is 0.000001266776608 Root 86 not converged, maximum delta is 0.000001045597991 Root 87 not converged, maximum delta is 0.000003428389810 Root 88 not converged, maximum delta is 0.000001036620391 Root 89 not converged, maximum delta is 0.000001076207467 Root 90 not converged, maximum delta is 0.000005122444566 Root 91 not converged, maximum delta is 0.000006114592744 Root 92 not converged, maximum delta is 0.000023797446831 Root 93 not converged, maximum delta is 0.000001032787493 Root 94 not converged, maximum delta is 0.000001316686940 Root 95 not converged, maximum delta is 0.000001042347886 Root 96 not converged, maximum delta is 0.000001020961914 Root 97 not converged, maximum delta is 0.000001825293259 Root 98 not converged, maximum delta is 0.000001047702662 Root 99 not converged, maximum delta is 0.000002753379637 Root 100 not converged, maximum delta is 0.000056020452189 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036450444 Change is -0.000000000332354 Root 2 : 0.879666641321313 Change is -0.000000000392132 Root 3 : 1.262067395232988 Change is -0.000000000386805 Root 4 : 1.278512338777667 Change is -0.000000000418229 Root 5 : 1.569823465772904 Change is -0.000000000430937 Root 6 : 2.397375241229710 Change is -0.000000000354196 Root 7 : 2.403170648705323 Change is -0.000000000349413 Root 8 : 2.459710147118925 Change is -0.000000000572756 Root 9 : 2.608493175115393 Change is -0.000000000327550 Root 10 : 2.623556267397221 Change is -0.000000000362129 Root 11 : 2.633418801114556 Change is -0.000000000268618 Root 12 : 2.633927845509906 Change is -0.000000000221430 Root 13 : 2.637215966235702 Change is -0.000000000265623 Root 14 : 2.958271941750407 Change is -0.000000000252095 Root 15 : 2.960623558018915 Change is -0.000000000338897 Root 16 : 3.073883791279258 Change is -0.000000000367843 Root 17 : 3.251797783357051 Change is -0.000000000154073 Root 18 : 3.252149561942264 Change is -0.000000000225456 Root 19 : 3.255018631379754 Change is -0.000000000255947 Root 20 : 3.273130179435111 Change is -0.000000000334096 Root 21 : 3.438756965095975 Change is -0.000000000315308 Root 22 : 3.589299491630841 Change is -0.000000000557462 Root 23 : 3.681235206665855 Change is -0.000000000474353 Root 24 : 3.710340585104642 Change is -0.000000000438790 Root 25 : 3.721139930652082 Change is -0.000000000357599 Root 26 : 3.766371687927986 Change is -0.000000000418393 Root 27 : 3.871945556384062 Change is -0.000000000386033 Root 28 : 4.032223870298412 Change is -0.000000000328260 Root 29 : 4.034585342289439 Change is -0.000000000302783 Root 30 : 4.070860264935623 Change is -0.000000000493421 Root 31 : 4.128345307895669 Change is -0.000000000474252 Root 32 : 4.232456782548681 Change is -0.000000000442251 Root 33 : 4.248704941970665 Change is -0.000000000361047 Root 34 : 4.263755326775189 Change is -0.000000000230749 Root 35 : 4.267283000067548 Change is -0.000000000252589 Root 36 : 4.289231550740635 Change is -0.000000000353287 Root 37 : 4.405490772659772 Change is -0.000000000496978 Root 38 : 4.410872263782189 Change is -0.000000000370677 Root 39 : 4.445526417537988 Change is -0.000000013822730 Root 40 : 4.452597458308150 Change is -0.000000000230173 Root 41 : 4.458655852168606 Change is -0.000000000202688 Root 42 : 4.460080490572217 Change is -0.000000000434249 Root 43 : 4.583445369512832 Change is -0.000000000178183 Root 44 : 4.584109276523442 Change is -0.000000000197043 Root 45 : 4.585808618695537 Change is -0.000000000179565 Root 46 : 4.665285003714256 Change is -0.000000000408483 Root 47 : 4.709828455442310 Change is -0.000000000413473 Root 48 : 4.740061714204815 Change is -0.000000000378111 Root 49 : 4.748756711356825 Change is -0.000000000381224 Root 50 : 4.753079741138878 Change is -0.000000000404585 Root 51 : 4.757651993883778 Change is -0.000000000342256 Root 52 : 4.769405186024088 Change is -0.000000000433914 Root 53 : 4.879728777672207 Change is -0.000000000544164 Root 54 : 4.902335537558645 Change is -0.000000000628443 Root 55 : 4.911685567193220 Change is -0.000000000368821 Root 56 : 4.934773813437205 Change is -0.000000000431135 Root 57 : 4.963679596083880 Change is -0.000000000412232 Root 58 : 5.013685934638231 Change is -0.000000000380351 Root 59 : 5.017720537909121 Change is -0.000000000394564 Root 60 : 5.027910550050072 Change is -0.000000000353795 Root 61 : 5.062451436035681 Change is -0.000000000283920 Root 62 : 5.068581364988464 Change is -0.000000000287816 Root 63 : 5.076537217263472 Change is -0.000000000402195 Root 64 : 5.189708356709679 Change is -0.000000000367182 Root 65 : 5.233433756879150 Change is -0.000000000575363 Root 66 : 5.263467944285877 Change is -0.000000000413202 Root 67 : 5.282734393299608 Change is -0.000000000467595 Root 68 : 5.325664035955422 Change is -0.000000000387299 Root 69 : 5.342385715656670 Change is -0.000000000425958 Root 70 : 5.483523702880738 Change is -0.000000000421260 Root 71 : 5.497186053172405 Change is -0.000000000497971 Root 72 : 5.532203214138158 Change is -0.000000000390364 Root 73 : 5.620806990509894 Change is -0.000000000326902 Root 74 : 5.638023644620676 Change is -0.000000000321610 Root 75 : 5.638830711579895 Change is -0.000000000492644 Root 76 : 5.667133682496387 Change is -0.000000000432191 Root 77 : 5.673955397753734 Change is -0.000000000414002 Root 78 : 5.739325518566242 Change is -0.000000000604075 Root 79 : 5.751893481833975 Change is -0.000000000424406 Root 80 : 5.763152290969452 Change is -0.000000001582070 Root 81 : 5.785709452246871 Change is -0.000000000423600 Root 82 : 5.790985490739391 Change is -0.000000000850932 Root 83 : 5.877650990058025 Change is -0.000000015129384 Root 84 : 5.890179045148847 Change is -0.000000000701473 Root 85 : 5.942656796682443 Change is -0.000000000248270 Root 86 : 5.950936218647719 Change is -0.000000000436944 Root 87 : 6.024200952191122 Change is -0.000000000524504 Root 88 : 6.025133619028311 Change is -0.000000000249603 Root 89 : 6.033354976653847 Change is -0.000000000344687 Root 90 : 6.065643354282845 Change is -0.000000000409230 Root 91 : 6.071852350604762 Change is -0.000000001363966 Root 92 : 6.107183895062888 Change is -0.000000081801950 Root 93 : 6.127041535854582 Change is -0.000000000271286 Root 94 : 6.130417191081076 Change is -0.000000000431063 Root 95 : 6.157081603412884 Change is -0.000000000286473 Root 96 : 6.159465483006305 Change is -0.000000000272260 Root 97 : 6.199331619331184 Change is -0.000000000175455 Root 98 : 6.219584309737090 Change is -0.000000000277660 Root 99 : 6.278337793803828 Change is -0.000000000149015 Root 100 : 6.297193817513800 Change is -0.000000018943742 Iteration 4 Dimension 435 NMult 3591 Root 1 not converged, maximum delta is 0.000001005991846 Root 2 not converged, maximum delta is 0.000001015869258 Root 3 not converged, maximum delta is 0.000001000058277 Root 4 not converged, maximum delta is 0.000001031983046 Root 5 not converged, maximum delta is 0.000001013743037 Root 6 not converged, maximum delta is 0.000001004495882 Root 7 not converged, maximum delta is 0.000001022857756 Root 8 not converged, maximum delta is 0.000001029774502 Root 9 not converged, maximum delta is 0.000001014395665 Root 10 not converged, maximum delta is 0.000001011311887 Root 11 not converged, maximum delta is 0.000001000581560 Root 12 not converged, maximum delta is 0.000001000268111 Root 13 not converged, maximum delta is 0.000001000054003 Root 14 not converged, maximum delta is 0.000001004168167 Root 15 not converged, maximum delta is 0.000001010939618 Root 16 not converged, maximum delta is 0.000001014520338 Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001004772139 Root 20 not converged, maximum delta is 0.000001001471224 Root 21 not converged, maximum delta is 0.000001002152467 Root 22 not converged, maximum delta is 0.000001012660840 Root 23 not converged, maximum delta is 0.000001013396992 Root 24 not converged, maximum delta is 0.000001001967938 Root 25 not converged, maximum delta is 0.000001000491079 Root 26 not converged, maximum delta is 0.000001011913196 Root 27 not converged, maximum delta is 0.000001006202371 Root 28 not converged, maximum delta is 0.000001001182923 Root 29 not converged, maximum delta is 0.000001017392430 Root 30 not converged, maximum delta is 0.000001013447655 Root 31 not converged, maximum delta is 0.000001024036500 Root 32 not converged, maximum delta is 0.000001027007108 Root 33 not converged, maximum delta is 0.000001034612478 Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000283648 Root 36 not converged, maximum delta is 0.000001007052185 Root 37 not converged, maximum delta is 0.000001010665075 Root 38 not converged, maximum delta is 0.000001005180452 Root 39 not converged, maximum delta is 0.000001022485204 Root 40 not converged, maximum delta is 0.000001015766853 Root 41 not converged, maximum delta is 0.000001012716534 Root 42 not converged, maximum delta is 0.000001012776545 Root 43 not converged, maximum delta is 0.000001008622106 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001002747021 Root 46 not converged, maximum delta is 0.000001019465228 Root 47 not converged, maximum delta is 0.000001021692776 Root 48 not converged, maximum delta is 0.000001019799134 Root 49 not converged, maximum delta is 0.000001021119925 Root 50 not converged, maximum delta is 0.000001015812676 Root 51 not converged, maximum delta is 0.000001010709642 Root 52 not converged, maximum delta is 0.000001009269621 Root 53 not converged, maximum delta is 0.000001068717432 Root 54 not converged, maximum delta is 0.000001029017169 Root 55 not converged, maximum delta is 0.000001012485708 Root 56 not converged, maximum delta is 0.000001011394525 Root 57 not converged, maximum delta is 0.000001016486279 Root 58 not converged, maximum delta is 0.000001010949775 Root 59 not converged, maximum delta is 0.000001002160623 Root 60 has converged. Root 61 not converged, maximum delta is 0.000001009798266 Root 62 not converged, maximum delta is 0.000001000931500 Root 63 not converged, maximum delta is 0.000001000113163 Root 64 not converged, maximum delta is 0.000001014769072 Root 65 not converged, maximum delta is 0.000001026520410 Root 66 not converged, maximum delta is 0.000001001488146 Root 67 not converged, maximum delta is 0.000001019666494 Root 68 not converged, maximum delta is 0.000001035094603 Root 69 not converged, maximum delta is 0.000001345256681 Root 70 not converged, maximum delta is 0.000001012733168 Root 71 not converged, maximum delta is 0.000001003514464 Root 72 not converged, maximum delta is 0.000001019108322 Root 73 not converged, maximum delta is 0.000001004614214 Root 74 not converged, maximum delta is 0.000001023318159 Root 75 not converged, maximum delta is 0.000001033885927 Root 76 not converged, maximum delta is 0.000001015214805 Root 77 not converged, maximum delta is 0.000001018430842 Root 78 not converged, maximum delta is 0.000001016097127 Root 79 not converged, maximum delta is 0.000001000327742 Root 80 not converged, maximum delta is 0.000001041423865 Root 81 not converged, maximum delta is 0.000001010616750 Root 82 not converged, maximum delta is 0.000001016963364 Root 83 not converged, maximum delta is 0.000001063366957 Root 84 not converged, maximum delta is 0.000001003659190 Root 85 not converged, maximum delta is 0.000002119023255 Root 86 not converged, maximum delta is 0.000001013428695 Root 87 not converged, maximum delta is 0.000001022575128 Root 88 not converged, maximum delta is 0.000001002768859 Root 89 not converged, maximum delta is 0.000001017515208 Root 90 not converged, maximum delta is 0.000001051346667 Root 91 not converged, maximum delta is 0.000001048796770 Root 92 not converged, maximum delta is 0.000006962958666 Root 93 not converged, maximum delta is 0.000001012892728 Root 94 not converged, maximum delta is 0.000001014039253 Root 95 not converged, maximum delta is 0.000001012300530 Root 96 not converged, maximum delta is 0.000001016559220 Root 97 not converged, maximum delta is 0.000002990229276 Root 98 not converged, maximum delta is 0.000001000649477 Root 99 not converged, maximum delta is 0.000003489197775 Root 100 not converged, maximum delta is 0.000038460279876 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441993 Change is -0.000000000008450 Root 2 : 0.879666641310337 Change is -0.000000000010976 Root 3 : 1.262067395223145 Change is -0.000000000009843 Root 4 : 1.278512338764973 Change is -0.000000000012694 Root 5 : 1.569823465762532 Change is -0.000000000010372 Root 6 : 2.397375241219896 Change is -0.000000000009814 Root 7 : 2.403170648693560 Change is -0.000000000011764 Root 8 : 2.459710147100135 Change is -0.000000000018790 Root 9 : 2.608493175105385 Change is -0.000000000010008 Root 10 : 2.623556267387252 Change is -0.000000000009969 Root 11 : 2.633418801106792 Change is -0.000000000007765 Root 12 : 2.633927845503067 Change is -0.000000000006839 Root 13 : 2.637215966226735 Change is -0.000000000008966 Root 14 : 2.958271941742815 Change is -0.000000000007592 Root 15 : 2.960623558004834 Change is -0.000000000014081 Root 16 : 3.073883791267572 Change is -0.000000000011686 Root 17 : 3.251797783351926 Change is -0.000000000005124 Root 18 : 3.252149561936088 Change is -0.000000000006177 Root 19 : 3.255018631372759 Change is -0.000000000006995 Root 20 : 3.273130179423900 Change is -0.000000000011211 Root 21 : 3.438756965085853 Change is -0.000000000010122 Root 22 : 3.589299491605240 Change is -0.000000000025601 Root 23 : 3.681235206650554 Change is -0.000000000015300 Root 24 : 3.710340585090803 Change is -0.000000000013838 Root 25 : 3.721139930641370 Change is -0.000000000010711 Root 26 : 3.766371687914297 Change is -0.000000000013689 Root 27 : 3.871945556371152 Change is -0.000000000012911 Root 28 : 4.032223870286839 Change is -0.000000000011573 Root 29 : 4.034585342277329 Change is -0.000000000012110 Root 30 : 4.070860264915091 Change is -0.000000000020532 Root 31 : 4.128345307869445 Change is -0.000000000026225 Root 32 : 4.232456782490175 Change is -0.000000000058506 Root 33 : 4.248704941949677 Change is -0.000000000020988 Root 34 : 4.263755326766417 Change is -0.000000000008772 Root 35 : 4.267283000056634 Change is -0.000000000010914 Root 36 : 4.289231550727876 Change is -0.000000000012760 Root 37 : 4.405490772643766 Change is -0.000000000016006 Root 38 : 4.410872263769509 Change is -0.000000000012680 Root 39 : 4.445526417337175 Change is -0.000000000200814 Root 40 : 4.452597458299634 Change is -0.000000000008516 Root 41 : 4.458655852160389 Change is -0.000000000008217 Root 42 : 4.460080490557927 Change is -0.000000000014290 Root 43 : 4.583445369506342 Change is -0.000000000006490 Root 44 : 4.584109276515952 Change is -0.000000000007490 Root 45 : 4.585808618688631 Change is -0.000000000006905 Root 46 : 4.665285003697550 Change is -0.000000000016707 Root 47 : 4.709828455427659 Change is -0.000000000014651 Root 48 : 4.740061714190880 Change is -0.000000000013935 Root 49 : 4.748756711339667 Change is -0.000000000017158 Root 50 : 4.753079741125303 Change is -0.000000000013575 Root 51 : 4.757651993870408 Change is -0.000000000013370 Root 52 : 4.769405186005732 Change is -0.000000000018355 Root 53 : 4.879728777644240 Change is -0.000000000027967 Root 54 : 4.902335537529369 Change is -0.000000000029276 Root 55 : 4.911685567179000 Change is -0.000000000014220 Root 56 : 4.934773813420649 Change is -0.000000000016556 Root 57 : 4.963679596066711 Change is -0.000000000017168 Root 58 : 5.013685934621173 Change is -0.000000000017058 Root 59 : 5.017720537893830 Change is -0.000000000015291 Root 60 : 5.027910550036797 Change is -0.000000000013275 Root 61 : 5.062451436024313 Change is -0.000000000011368 Root 62 : 5.068581364977756 Change is -0.000000000010709 Root 63 : 5.076537217248338 Change is -0.000000000015135 Root 64 : 5.189708356695238 Change is -0.000000000014441 Root 65 : 5.233433756854598 Change is -0.000000000024552 Root 66 : 5.263467944269615 Change is -0.000000000016263 Root 67 : 5.282734393280011 Change is -0.000000000019597 Root 68 : 5.325664035938809 Change is -0.000000000016614 Root 69 : 5.342385715622219 Change is -0.000000000034452 Root 70 : 5.483523702861964 Change is -0.000000000018774 Root 71 : 5.497186053151197 Change is -0.000000000021209 Root 72 : 5.532203214120000 Change is -0.000000000018157 Root 73 : 5.620806990503793 Change is -0.000000000006100 Root 74 : 5.638023644608577 Change is -0.000000000012100 Root 75 : 5.638830711553621 Change is -0.000000000026273 Root 76 : 5.667133682474074 Change is -0.000000000022313 Root 77 : 5.673955397736342 Change is -0.000000000017392 Root 78 : 5.739325518532850 Change is -0.000000000033392 Root 79 : 5.751893481811017 Change is -0.000000000022959 Root 80 : 5.763152290846225 Change is -0.000000000123226 Root 81 : 5.785709452211382 Change is -0.000000000035489 Root 82 : 5.790985490546371 Change is -0.000000000193021 Root 83 : 5.877650989548930 Change is -0.000000000509095 Root 84 : 5.890179045114246 Change is -0.000000000034601 Root 85 : 5.942656796395155 Change is -0.000000000287288 Root 86 : 5.950936218615473 Change is -0.000000000032246 Root 87 : 6.024200952140832 Change is -0.000000000050289 Root 88 : 6.025133619014366 Change is -0.000000000013945 Root 89 : 6.033354976628314 Change is -0.000000000025533 Root 90 : 6.065643354138262 Change is -0.000000000144585 Root 91 : 6.071852350247713 Change is -0.000000000357048 Root 92 : 6.107183890749519 Change is -0.000000004313370 Root 93 : 6.127041535813210 Change is -0.000000000041373 Root 94 : 6.130417190959971 Change is -0.000000000121105 Root 95 : 6.157081603401229 Change is -0.000000000011655 Root 96 : 6.159465482990919 Change is -0.000000000015386 Root 97 : 6.199331619213394 Change is -0.000000000117790 Root 98 : 6.219584309725664 Change is -0.000000000011426 Root 99 : 6.278337793204854 Change is -0.000000000598973 Root 100 : 6.297193803722661 Change is -0.000000013791139 Iteration 5 Dimension 530 NMult 3686 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000470493 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001006927378 Root 7 not converged, maximum delta is 0.000001000110098 Root 8 not converged, maximum delta is 0.000001010400156 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000302198 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001003004827 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000099869 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001007019954 Root 23 not converged, maximum delta is 0.000001000973055 Root 24 not converged, maximum delta is 0.000001000379484 Root 25 not converged, maximum delta is 0.000001001255652 Root 26 not converged, maximum delta is 0.000001010972165 Root 27 not converged, maximum delta is 0.000001001056936 Root 28 not converged, maximum delta is 0.000001012047639 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000798691 Root 31 not converged, maximum delta is 0.000001005095149 Root 32 not converged, maximum delta is 0.000001018528457 Root 33 not converged, maximum delta is 0.000001016265780 Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000081204 Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000751246 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001002730050 Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001001105616 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001008692401 Root 47 not converged, maximum delta is 0.000001006370762 Root 48 not converged, maximum delta is 0.000001009536249 Root 49 not converged, maximum delta is 0.000001004788500 Root 50 not converged, maximum delta is 0.000001000223053 Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001003055125 Root 54 not converged, maximum delta is 0.000001010424552 Root 55 not converged, maximum delta is 0.000001005113078 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000225240 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000085205 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001006686751 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001010706957 Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000411028 Root 69 not converged, maximum delta is 0.000001002450824 Root 70 not converged, maximum delta is 0.000001001798013 Root 71 not converged, maximum delta is 0.000001000629864 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001004614920 Root 74 not converged, maximum delta is 0.000001002250256 Root 75 not converged, maximum delta is 0.000001006909214 Root 76 not converged, maximum delta is 0.000001006594146 Root 77 not converged, maximum delta is 0.000001000206214 Root 78 not converged, maximum delta is 0.000001001222189 Root 79 not converged, maximum delta is 0.000001000041584 Root 80 not converged, maximum delta is 0.000001000684347 Root 81 not converged, maximum delta is 0.000001009724003 Root 82 not converged, maximum delta is 0.000001000369821 Root 83 not converged, maximum delta is 0.000001017359188 Root 84 not converged, maximum delta is 0.000001002343859 Root 85 not converged, maximum delta is 0.000001015339432 Root 86 not converged, maximum delta is 0.000001000846994 Root 87 not converged, maximum delta is 0.000001006919483 Root 88 not converged, maximum delta is 0.000001000271882 Root 89 has converged. Root 90 not converged, maximum delta is 0.000001849819860 Root 91 not converged, maximum delta is 0.000001010947036 Root 92 not converged, maximum delta is 0.000001064766067 Root 93 not converged, maximum delta is 0.000001009007272 Root 94 not converged, maximum delta is 0.000001006742367 Root 95 not converged, maximum delta is 0.000001000004976 Root 96 not converged, maximum delta is 0.000001000272065 Root 97 not converged, maximum delta is 0.000001954274045 Root 98 not converged, maximum delta is 0.000001000595122 Root 99 not converged, maximum delta is 0.000003915293910 Root 100 not converged, maximum delta is 0.000110718872069 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440343 Change is -0.000000000001650 Root 2 : 0.879666641308501 Change is -0.000000000001836 Root 3 : 1.262067395221214 Change is -0.000000000001931 Root 4 : 1.278512338763148 Change is -0.000000000001825 Root 5 : 1.569823465760165 Change is -0.000000000002366 Root 6 : 2.397375241217365 Change is -0.000000000002531 Root 7 : 2.403170648690911 Change is -0.000000000002649 Root 8 : 2.459710147097378 Change is -0.000000000002757 Root 9 : 2.608493175103760 Change is -0.000000000001625 Root 10 : 2.623556267385641 Change is -0.000000000001611 Root 11 : 2.633418801105440 Change is -0.000000000001352 Root 12 : 2.633927845501867 Change is -0.000000000001201 Root 13 : 2.637215966225133 Change is -0.000000000001603 Root 14 : 2.958271941741110 Change is -0.000000000001705 Root 15 : 2.960623558002780 Change is -0.000000000002054 Root 16 : 3.073883791265118 Change is -0.000000000002454 Root 17 : 3.251797783351661 Change is -0.000000000000266 Root 18 : 3.252149561935831 Change is -0.000000000000256 Root 19 : 3.255018631371458 Change is -0.000000000001300 Root 20 : 3.273130179421826 Change is -0.000000000002074 Root 21 : 3.438756965083800 Change is -0.000000000002053 Root 22 : 3.589299491601227 Change is -0.000000000004013 Root 23 : 3.681235206647768 Change is -0.000000000002786 Root 24 : 3.710340585088711 Change is -0.000000000002092 Root 25 : 3.721139930639115 Change is -0.000000000002255 Root 26 : 3.766371687911744 Change is -0.000000000002553 Root 27 : 3.871945556368572 Change is -0.000000000002579 Root 28 : 4.032223870284946 Change is -0.000000000001894 Root 29 : 4.034585342275090 Change is -0.000000000002239 Root 30 : 4.070860264911184 Change is -0.000000000003907 Root 31 : 4.128345307864696 Change is -0.000000000004748 Root 32 : 4.232456782408933 Change is -0.000000000081242 Root 33 : 4.248704941941902 Change is -0.000000000007775 Root 34 : 4.263755326765903 Change is -0.000000000000514 Root 35 : 4.267283000054356 Change is -0.000000000002279 Root 36 : 4.289231550725186 Change is -0.000000000002689 Root 37 : 4.405490772640716 Change is -0.000000000003050 Root 38 : 4.410872263767016 Change is -0.000000000002493 Root 39 : 4.445526417300307 Change is -0.000000000036868 Root 40 : 4.452597458297910 Change is -0.000000000001724 Root 41 : 4.458655852158494 Change is -0.000000000001895 Root 42 : 4.460080490555622 Change is -0.000000000002305 Root 43 : 4.583445369504939 Change is -0.000000000001403 Root 44 : 4.584109276515650 Change is -0.000000000000302 Root 45 : 4.585808618686823 Change is -0.000000000001808 Root 46 : 4.665285003694218 Change is -0.000000000003331 Root 47 : 4.709828455424504 Change is -0.000000000003156 Root 48 : 4.740061714187926 Change is -0.000000000002955 Root 49 : 4.748756711336433 Change is -0.000000000003235 Root 50 : 4.753079741122737 Change is -0.000000000002566 Root 51 : 4.757651993867690 Change is -0.000000000002718 Root 52 : 4.769405186002222 Change is -0.000000000003510 Root 53 : 4.879728777638966 Change is -0.000000000005274 Root 54 : 4.902335537524237 Change is -0.000000000005132 Root 55 : 4.911685567175942 Change is -0.000000000003058 Root 56 : 4.934773813417122 Change is -0.000000000003527 Root 57 : 4.963679596062851 Change is -0.000000000003860 Root 58 : 5.013685934618496 Change is -0.000000000002677 Root 59 : 5.017720537891039 Change is -0.000000000002791 Root 60 : 5.027910550036286 Change is -0.000000000000511 Root 61 : 5.062451436022084 Change is -0.000000000002230 Root 62 : 5.068581364975291 Change is -0.000000000002465 Root 63 : 5.076537217245694 Change is -0.000000000002644 Root 64 : 5.189708356691859 Change is -0.000000000003380 Root 65 : 5.233433756849629 Change is -0.000000000004970 Root 66 : 5.263467944266191 Change is -0.000000000003424 Root 67 : 5.282734393276190 Change is -0.000000000003822 Root 68 : 5.325664035934969 Change is -0.000000000003841 Root 69 : 5.342385715616448 Change is -0.000000000005770 Root 70 : 5.483523702858036 Change is -0.000000000003928 Root 71 : 5.497186053147220 Change is -0.000000000003976 Root 72 : 5.532203214115698 Change is -0.000000000004302 Root 73 : 5.620806990500811 Change is -0.000000000002982 Root 74 : 5.638023644606373 Change is -0.000000000002203 Root 75 : 5.638830711543820 Change is -0.000000000009801 Root 76 : 5.667133682467853 Change is -0.000000000006222 Root 77 : 5.673955397731970 Change is -0.000000000004372 Root 78 : 5.739325518527005 Change is -0.000000000005844 Root 79 : 5.751893481806936 Change is -0.000000000004081 Root 80 : 5.763152290836399 Change is -0.000000000009826 Root 81 : 5.785709452206958 Change is -0.000000000004424 Root 82 : 5.790985490535279 Change is -0.000000000011092 Root 83 : 5.877650989438213 Change is -0.000000000110716 Root 84 : 5.890179045105759 Change is -0.000000000008487 Root 85 : 5.942656796331984 Change is -0.000000000063171 Root 86 : 5.950936218610663 Change is -0.000000000004810 Root 87 : 6.024200952134668 Change is -0.000000000006164 Root 88 : 6.025133619011962 Change is -0.000000000002405 Root 89 : 6.033354976624560 Change is -0.000000000003754 Root 90 : 6.065643353995403 Change is -0.000000000142858 Root 91 : 6.071852350183340 Change is -0.000000000064373 Root 92 : 6.107183890214376 Change is -0.000000000535143 Root 93 : 6.127041535808799 Change is -0.000000000004410 Root 94 : 6.130417190937692 Change is -0.000000000022279 Root 95 : 6.157081603397888 Change is -0.000000000003341 Root 96 : 6.159465482987094 Change is -0.000000000003825 Root 97 : 6.199331619060953 Change is -0.000000000152442 Root 98 : 6.219584309722221 Change is -0.000000000003443 Root 99 : 6.278337793009323 Change is -0.000000000195531 Root 100 : 6.297193777634107 Change is -0.000000026088554 Iteration 6 Dimension 595 NMult 3751 Root 1 not converged, maximum delta is 0.000001000765743 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000125874 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000219374 Root 6 not converged, maximum delta is 0.000001000070646 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000858272 Root 11 not converged, maximum delta is 0.000001000042480 Root 12 not converged, maximum delta is 0.000001000057375 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000099870 Root 21 not converged, maximum delta is 0.000001000007807 Root 22 not converged, maximum delta is 0.000001000605682 Root 23 not converged, maximum delta is 0.000001000365983 Root 24 not converged, maximum delta is 0.000001000294939 Root 25 not converged, maximum delta is 0.000001009925223 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001007679045 Root 31 not converged, maximum delta is 0.000001000156161 Root 32 not converged, maximum delta is 0.000001004562301 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000010849 Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000083083 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000332831 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001005080586 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001004057893 Root 50 not converged, maximum delta is 0.000001000113024 Root 51 not converged, maximum delta is 0.000001000111498 Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000170113 Root 54 not converged, maximum delta is 0.000001005477103 Root 55 not converged, maximum delta is 0.000001000034579 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001004947531 Root 58 not converged, maximum delta is 0.000001000108950 Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001005126345 Root 69 has converged. Root 70 not converged, maximum delta is 0.000001002982511 Root 71 not converged, maximum delta is 0.000001000366875 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001007332207 Root 74 not converged, maximum delta is 0.000001002261572 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000632962 Root 77 not converged, maximum delta is 0.000001000061083 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000296683 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001012086179 Root 83 not converged, maximum delta is 0.000001016935499 Root 84 not converged, maximum delta is 0.000001000878137 Root 85 not converged, maximum delta is 0.000001010035986 Root 86 not converged, maximum delta is 0.000001000113705 Root 87 not converged, maximum delta is 0.000001001373447 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001525940637 Root 91 not converged, maximum delta is 0.000001007636737 Root 92 not converged, maximum delta is 0.000001014077011 Root 93 not converged, maximum delta is 0.000001000082937 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001775097128 Root 98 not converged, maximum delta is 0.000001017591566 Root 99 not converged, maximum delta is 0.000005121607258 Root 100 not converged, maximum delta is 0.000114520341556 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440346 Change is 0.000000000000003 Root 2 : 0.879666641308338 Change is -0.000000000000163 Root 3 : 1.262067395220459 Change is -0.000000000000755 Root 4 : 1.278512338762038 Change is -0.000000000001109 Root 5 : 1.569823465759911 Change is -0.000000000000254 Root 6 : 2.397375241216950 Change is -0.000000000000416 Root 7 : 2.403170648690206 Change is -0.000000000000705 Root 8 : 2.459710147096511 Change is -0.000000000000867 Root 9 : 2.608493175103518 Change is -0.000000000000242 Root 10 : 2.623556267385331 Change is -0.000000000000310 Root 11 : 2.633418801104906 Change is -0.000000000000533 Root 12 : 2.633927845501624 Change is -0.000000000000242 Root 13 : 2.637215966224968 Change is -0.000000000000165 Root 14 : 2.958271941740976 Change is -0.000000000000134 Root 15 : 2.960623558002523 Change is -0.000000000000256 Root 16 : 3.073883791264060 Change is -0.000000000001058 Root 17 : 3.251797783351420 Change is -0.000000000000241 Root 18 : 3.252149561935628 Change is -0.000000000000204 Root 19 : 3.255018631371266 Change is -0.000000000000193 Root 20 : 3.273130179420708 Change is -0.000000000001118 Root 21 : 3.438756965083560 Change is -0.000000000000240 Root 22 : 3.589299491600102 Change is -0.000000000001125 Root 23 : 3.681235206646557 Change is -0.000000000001211 Root 24 : 3.710340585087830 Change is -0.000000000000881 Root 25 : 3.721139930638138 Change is -0.000000000000977 Root 26 : 3.766371687910694 Change is -0.000000000001051 Root 27 : 3.871945556367459 Change is -0.000000000001113 Root 28 : 4.032223870284140 Change is -0.000000000000805 Root 29 : 4.034585342274998 Change is -0.000000000000092 Root 30 : 4.070860264909915 Change is -0.000000000001269 Root 31 : 4.128345307863329 Change is -0.000000000001367 Root 32 : 4.232456782390073 Change is -0.000000000018861 Root 33 : 4.248704941939731 Change is -0.000000000002172 Root 34 : 4.263755326765723 Change is -0.000000000000181 Root 35 : 4.267283000053799 Change is -0.000000000000557 Root 36 : 4.289231550725038 Change is -0.000000000000149 Root 37 : 4.405490772639770 Change is -0.000000000000946 Root 38 : 4.410872263766855 Change is -0.000000000000161 Root 39 : 4.445526417296953 Change is -0.000000000003355 Root 40 : 4.452597458297842 Change is -0.000000000000068 Root 41 : 4.458655852158340 Change is -0.000000000000155 Root 42 : 4.460080490554636 Change is -0.000000000000986 Root 43 : 4.583445369504811 Change is -0.000000000000128 Root 44 : 4.584109276515502 Change is -0.000000000000148 Root 45 : 4.585808618686715 Change is -0.000000000000108 Root 46 : 4.665285003693277 Change is -0.000000000000941 Root 47 : 4.709828455423417 Change is -0.000000000001087 Root 48 : 4.740061714186902 Change is -0.000000000001023 Root 49 : 4.748756711335284 Change is -0.000000000001148 Root 50 : 4.753079741121942 Change is -0.000000000000795 Root 51 : 4.757651993867532 Change is -0.000000000000158 Root 52 : 4.769405186002122 Change is -0.000000000000100 Root 53 : 4.879728777637244 Change is -0.000000000001722 Root 54 : 4.902335537522610 Change is -0.000000000001627 Root 55 : 4.911685567174869 Change is -0.000000000001073 Root 56 : 4.934773813416996 Change is -0.000000000000125 Root 57 : 4.963679596061448 Change is -0.000000000001403 Root 58 : 5.013685934618357 Change is -0.000000000000139 Root 59 : 5.017720537890221 Change is -0.000000000000818 Root 60 : 5.027910550036157 Change is -0.000000000000129 Root 61 : 5.062451436021904 Change is -0.000000000000179 Root 62 : 5.068581364975156 Change is -0.000000000000134 Root 63 : 5.076537217244556 Change is -0.000000000001137 Root 64 : 5.189708356691689 Change is -0.000000000000169 Root 65 : 5.233433756847830 Change is -0.000000000001799 Root 66 : 5.263467944266051 Change is -0.000000000000140 Root 67 : 5.282734393275897 Change is -0.000000000000293 Root 68 : 5.325664035933408 Change is -0.000000000001560 Root 69 : 5.342385715614492 Change is -0.000000000001956 Root 70 : 5.483523702856836 Change is -0.000000000001200 Root 71 : 5.497186053145796 Change is -0.000000000001424 Root 72 : 5.532203214115489 Change is -0.000000000000209 Root 73 : 5.620806990488854 Change is -0.000000000011958 Root 74 : 5.638023644605230 Change is -0.000000000001143 Root 75 : 5.638830711536809 Change is -0.000000000007011 Root 76 : 5.667133682465176 Change is -0.000000000002677 Root 77 : 5.673955397730323 Change is -0.000000000001647 Root 78 : 5.739325518524208 Change is -0.000000000002798 Root 79 : 5.751893481805117 Change is -0.000000000001819 Root 80 : 5.763152290833452 Change is -0.000000000002947 Root 81 : 5.785709452205499 Change is -0.000000000001458 Root 82 : 5.790985490531740 Change is -0.000000000003539 Root 83 : 5.877650989341919 Change is -0.000000000096295 Root 84 : 5.890179045101418 Change is -0.000000000004341 Root 85 : 5.942656796320815 Change is -0.000000000011169 Root 86 : 5.950936218608909 Change is -0.000000000001754 Root 87 : 6.024200952132785 Change is -0.000000000001883 Root 88 : 6.025133619011136 Change is -0.000000000000826 Root 89 : 6.033354976624333 Change is -0.000000000000227 Root 90 : 6.065643353725878 Change is -0.000000000269525 Root 91 : 6.071852350160126 Change is -0.000000000023214 Root 92 : 6.107183890155323 Change is -0.000000000059053 Root 93 : 6.127041535807367 Change is -0.000000000001433 Root 94 : 6.130417190932850 Change is -0.000000000004842 Root 95 : 6.157081603396192 Change is -0.000000000001696 Root 96 : 6.159465482985672 Change is -0.000000000001422 Root 97 : 6.199331619004564 Change is -0.000000000056389 Root 98 : 6.219584309720347 Change is -0.000000000001874 Root 99 : 6.278337792930065 Change is -0.000000000079258 Root 100 : 6.297193757878871 Change is -0.000000019755237 Iteration 7 Dimension 645 NMult 3801 Root 1 not converged, maximum delta is 0.000001001662227 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001002116837 Root 4 not converged, maximum delta is 0.000001000027215 Root 5 not converged, maximum delta is 0.000001006039372 Root 6 not converged, maximum delta is 0.000001000069474 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000209877 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000079527 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000137649 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000900076 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001010055119 Root 33 not converged, maximum delta is 0.000001001939309 Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000090675 Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000550065 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000061003 Root 50 not converged, maximum delta is 0.000001000685694 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000327410 Root 55 not converged, maximum delta is 0.000001000215999 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001001692601 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000771420 Root 67 not converged, maximum delta is 0.000001000197667 Root 68 not converged, maximum delta is 0.000001000119664 Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000008427 Root 71 not converged, maximum delta is 0.000001002506049 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001019802475 Root 74 not converged, maximum delta is 0.000001001324775 Root 75 not converged, maximum delta is 0.000001001695685 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000031850 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000495539 Root 83 not converged, maximum delta is 0.000001013792958 Root 84 not converged, maximum delta is 0.000001001553826 Root 85 not converged, maximum delta is 0.000001000587522 Root 86 not converged, maximum delta is 0.000001000475219 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001379028329 Root 91 not converged, maximum delta is 0.000001011647496 Root 92 not converged, maximum delta is 0.000001016360101 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001497592274 Root 98 not converged, maximum delta is 0.000001000134520 Root 99 not converged, maximum delta is 0.000004429774648 Root 100 not converged, maximum delta is 0.000093235955968 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439457 Change is -0.000000000000889 Root 2 : 0.879666641307799 Change is -0.000000000000539 Root 3 : 1.262067395220031 Change is -0.000000000000428 Root 4 : 1.278512338762180 Change is 0.000000000000142 Root 5 : 1.569823465759327 Change is -0.000000000000584 Root 6 : 2.397375241216261 Change is -0.000000000000689 Root 7 : 2.403170648689849 Change is -0.000000000000357 Root 8 : 2.459710147096500 Change is -0.000000000000011 Root 9 : 2.608493175103254 Change is -0.000000000000264 Root 10 : 2.623556267384785 Change is -0.000000000000545 Root 11 : 2.633418801104785 Change is -0.000000000000121 Root 12 : 2.633927845501093 Change is -0.000000000000532 Root 13 : 2.637215966224795 Change is -0.000000000000173 Root 14 : 2.958271941740719 Change is -0.000000000000258 Root 15 : 2.960623558002357 Change is -0.000000000000167 Root 16 : 3.073883791263858 Change is -0.000000000000202 Root 17 : 3.251797783351448 Change is 0.000000000000028 Root 18 : 3.252149561935665 Change is 0.000000000000038 Root 19 : 3.255018631371206 Change is -0.000000000000060 Root 20 : 3.273130179420382 Change is -0.000000000000326 Root 21 : 3.438756965082657 Change is -0.000000000000903 Root 22 : 3.589299491599606 Change is -0.000000000000496 Root 23 : 3.681235206646042 Change is -0.000000000000515 Root 24 : 3.710340585087378 Change is -0.000000000000452 Root 25 : 3.721139930637713 Change is -0.000000000000425 Root 26 : 3.766371687910554 Change is -0.000000000000140 Root 27 : 3.871945556367372 Change is -0.000000000000087 Root 28 : 4.032223870284005 Change is -0.000000000000135 Root 29 : 4.034585342274845 Change is -0.000000000000153 Root 30 : 4.070860264909393 Change is -0.000000000000523 Root 31 : 4.128345307862898 Change is -0.000000000000431 Root 32 : 4.232456782384234 Change is -0.000000000005838 Root 33 : 4.248704941939368 Change is -0.000000000000363 Root 34 : 4.263755326763910 Change is -0.000000000001813 Root 35 : 4.267283000053632 Change is -0.000000000000167 Root 36 : 4.289231550724934 Change is -0.000000000000103 Root 37 : 4.405490772639177 Change is -0.000000000000594 Root 38 : 4.410872263766806 Change is -0.000000000000049 Root 39 : 4.445526417296895 Change is -0.000000000000057 Root 40 : 4.452597458297748 Change is -0.000000000000094 Root 41 : 4.458655852157505 Change is -0.000000000000835 Root 42 : 4.460080490554555 Change is -0.000000000000082 Root 43 : 4.583445369504731 Change is -0.000000000000080 Root 44 : 4.584109276515445 Change is -0.000000000000057 Root 45 : 4.585808618686614 Change is -0.000000000000101 Root 46 : 4.665285003693213 Change is -0.000000000000064 Root 47 : 4.709828455422869 Change is -0.000000000000548 Root 48 : 4.740061714186862 Change is -0.000000000000040 Root 49 : 4.748756711334843 Change is -0.000000000000442 Root 50 : 4.753079741121419 Change is -0.000000000000523 Root 51 : 4.757651993866508 Change is -0.000000000001024 Root 52 : 4.769405186001996 Change is -0.000000000000127 Root 53 : 4.879728777636288 Change is -0.000000000000956 Root 54 : 4.902335537521854 Change is -0.000000000000757 Root 55 : 4.911685567174460 Change is -0.000000000000409 Root 56 : 4.934773813416881 Change is -0.000000000000115 Root 57 : 4.963679596060773 Change is -0.000000000000675 Root 58 : 5.013685934617437 Change is -0.000000000000919 Root 59 : 5.017720537890118 Change is -0.000000000000103 Root 60 : 5.027910550036115 Change is -0.000000000000042 Root 61 : 5.062451436021837 Change is -0.000000000000067 Root 62 : 5.068581364975072 Change is -0.000000000000084 Root 63 : 5.076537217244510 Change is -0.000000000000047 Root 64 : 5.189708356691548 Change is -0.000000000000141 Root 65 : 5.233433756847758 Change is -0.000000000000072 Root 66 : 5.263467944265929 Change is -0.000000000000122 Root 67 : 5.282734393275799 Change is -0.000000000000097 Root 68 : 5.325664035932679 Change is -0.000000000000730 Root 69 : 5.342385715614252 Change is -0.000000000000241 Root 70 : 5.483523702856251 Change is -0.000000000000585 Root 71 : 5.497186053144991 Change is -0.000000000000805 Root 72 : 5.532203214115355 Change is -0.000000000000134 Root 73 : 5.620806990480558 Change is -0.000000000008295 Root 74 : 5.638023644603964 Change is -0.000000000001267 Root 75 : 5.638830711535143 Change is -0.000000000001666 Root 76 : 5.667133682464061 Change is -0.000000000001114 Root 77 : 5.673955397729368 Change is -0.000000000000955 Root 78 : 5.739325518523900 Change is -0.000000000000307 Root 79 : 5.751893481804974 Change is -0.000000000000143 Root 80 : 5.763152290832065 Change is -0.000000000001387 Root 81 : 5.785709452205202 Change is -0.000000000000298 Root 82 : 5.790985490530083 Change is -0.000000000001656 Root 83 : 5.877650989256568 Change is -0.000000000085350 Root 84 : 5.890179045098512 Change is -0.000000000002906 Root 85 : 5.942656796317705 Change is -0.000000000003110 Root 86 : 5.950936218608137 Change is -0.000000000000772 Root 87 : 6.024200952132016 Change is -0.000000000000769 Root 88 : 6.025133619011060 Change is -0.000000000000077 Root 89 : 6.033354976624327 Change is -0.000000000000005 Root 90 : 6.065643353507793 Change is -0.000000000218085 Root 91 : 6.071852350140118 Change is -0.000000000020008 Root 92 : 6.107183890112715 Change is -0.000000000042608 Root 93 : 6.127041535806648 Change is -0.000000000000719 Root 94 : 6.130417190932321 Change is -0.000000000000529 Root 95 : 6.157081603396004 Change is -0.000000000000189 Root 96 : 6.159465482985428 Change is -0.000000000000244 Root 97 : 6.199331618973421 Change is -0.000000000031143 Root 98 : 6.219584309719025 Change is -0.000000000001322 Root 99 : 6.278337792881467 Change is -0.000000000048598 Root 100 : 6.297193744566722 Change is -0.000000013312148 Iteration 8 Dimension 684 NMult 3840 Root 1 not converged, maximum delta is 0.000001006940110 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000027216 Root 5 not converged, maximum delta is 0.000001000272023 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000008947 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000268519 Root 13 not converged, maximum delta is 0.000001000032484 Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000030888 Root 23 not converged, maximum delta is 0.000001000571725 Root 24 not converged, maximum delta is 0.000001000280321 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000103660 Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001002683131 Root 33 has converged. Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000004581 Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000009205 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000002484 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000016976 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000013278 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000417980 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001010570256 Root 74 not converged, maximum delta is 0.000001000165806 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001012022275 Root 84 not converged, maximum delta is 0.000001002100877 Root 85 not converged, maximum delta is 0.000001000587753 Root 86 has converged. Root 87 has converged. Root 88 not converged, maximum delta is 0.000001000458014 Root 89 has converged. Root 90 not converged, maximum delta is 0.000001023734195 Root 91 not converged, maximum delta is 0.000001002047320 Root 92 not converged, maximum delta is 0.000001009984411 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000030721 Root 96 not converged, maximum delta is 0.000001000006292 Root 97 not converged, maximum delta is 0.000001146569054 Root 98 has converged. Root 99 not converged, maximum delta is 0.000002888929497 Root 100 not converged, maximum delta is 0.000074288998510 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438629 Change is -0.000000000000828 Root 2 : 0.879666641308227 Change is 0.000000000000428 Root 3 : 1.262067395219280 Change is -0.000000000000751 Root 4 : 1.278512338761691 Change is -0.000000000000488 Root 5 : 1.569823465758978 Change is -0.000000000000350 Root 6 : 2.397375241215930 Change is -0.000000000000331 Root 7 : 2.403170648689840 Change is -0.000000000000009 Root 8 : 2.459710147096327 Change is -0.000000000000174 Root 9 : 2.608493175102634 Change is -0.000000000000620 Root 10 : 2.623556267384575 Change is -0.000000000000210 Root 11 : 2.633418801104725 Change is -0.000000000000060 Root 12 : 2.633927845501014 Change is -0.000000000000079 Root 13 : 2.637215966224795 Change is 0.000000000000000 Root 14 : 2.958271941740135 Change is -0.000000000000583 Root 15 : 2.960623558002319 Change is -0.000000000000037 Root 16 : 3.073883791263821 Change is -0.000000000000037 Root 17 : 3.251797783351274 Change is -0.000000000000174 Root 18 : 3.252149561935409 Change is -0.000000000000256 Root 19 : 3.255018631371054 Change is -0.000000000000152 Root 20 : 3.273130179420332 Change is -0.000000000000050 Root 21 : 3.438756965082554 Change is -0.000000000000103 Root 22 : 3.589299491599205 Change is -0.000000000000401 Root 23 : 3.681235206645868 Change is -0.000000000000174 Root 24 : 3.710340585087091 Change is -0.000000000000287 Root 25 : 3.721139930637529 Change is -0.000000000000184 Root 26 : 3.766371687910469 Change is -0.000000000000085 Root 27 : 3.871945556367233 Change is -0.000000000000139 Root 28 : 4.032223870283888 Change is -0.000000000000117 Root 29 : 4.034585342274668 Change is -0.000000000000176 Root 30 : 4.070860264908988 Change is -0.000000000000405 Root 31 : 4.128345307862716 Change is -0.000000000000182 Root 32 : 4.232456782382225 Change is -0.000000000002010 Root 33 : 4.248704941938637 Change is -0.000000000000730 Root 34 : 4.263755326763700 Change is -0.000000000000209 Root 35 : 4.267283000053346 Change is -0.000000000000285 Root 36 : 4.289231550724807 Change is -0.000000000000128 Root 37 : 4.405490772639014 Change is -0.000000000000162 Root 38 : 4.410872263766607 Change is -0.000000000000199 Root 39 : 4.445526417296692 Change is -0.000000000000203 Root 40 : 4.452597458297589 Change is -0.000000000000159 Root 41 : 4.458655852157365 Change is -0.000000000000140 Root 42 : 4.460080490553957 Change is -0.000000000000597 Root 43 : 4.583445369504594 Change is -0.000000000000137 Root 44 : 4.584109276515210 Change is -0.000000000000234 Root 45 : 4.585808618686480 Change is -0.000000000000134 Root 46 : 4.665285003692992 Change is -0.000000000000221 Root 47 : 4.709828455422667 Change is -0.000000000000202 Root 48 : 4.740061714186762 Change is -0.000000000000100 Root 49 : 4.748756711334466 Change is -0.000000000000376 Root 50 : 4.753079741121130 Change is -0.000000000000289 Root 51 : 4.757651993866344 Change is -0.000000000000165 Root 52 : 4.769405186001809 Change is -0.000000000000186 Root 53 : 4.879728777636200 Change is -0.000000000000088 Root 54 : 4.902335537521216 Change is -0.000000000000638 Root 55 : 4.911685567174043 Change is -0.000000000000417 Root 56 : 4.934773813416765 Change is -0.000000000000116 Root 57 : 4.963679596060391 Change is -0.000000000000382 Root 58 : 5.013685934617276 Change is -0.000000000000162 Root 59 : 5.017720537889873 Change is -0.000000000000245 Root 60 : 5.027910550035868 Change is -0.000000000000246 Root 61 : 5.062451436021589 Change is -0.000000000000248 Root 62 : 5.068581364974886 Change is -0.000000000000187 Root 63 : 5.076537217244428 Change is -0.000000000000082 Root 64 : 5.189708356691429 Change is -0.000000000000119 Root 65 : 5.233433756847636 Change is -0.000000000000122 Root 66 : 5.263467944264574 Change is -0.000000000001356 Root 67 : 5.282734393274491 Change is -0.000000000001308 Root 68 : 5.325664035932094 Change is -0.000000000000585 Root 69 : 5.342385715614039 Change is -0.000000000000212 Root 70 : 5.483523702855774 Change is -0.000000000000477 Root 71 : 5.497186053144577 Change is -0.000000000000414 Root 72 : 5.532203214115205 Change is -0.000000000000150 Root 73 : 5.620806990477587 Change is -0.000000000002971 Root 74 : 5.638023644603131 Change is -0.000000000000832 Root 75 : 5.638830711532446 Change is -0.000000000002697 Root 76 : 5.667133682463828 Change is -0.000000000000233 Root 77 : 5.673955397729170 Change is -0.000000000000199 Root 78 : 5.739325518523649 Change is -0.000000000000252 Root 79 : 5.751893481804812 Change is -0.000000000000162 Root 80 : 5.763152290831270 Change is -0.000000000000795 Root 81 : 5.785709452205035 Change is -0.000000000000167 Root 82 : 5.790985490529040 Change is -0.000000000001044 Root 83 : 5.877650989206017 Change is -0.000000000050552 Root 84 : 5.890179045096632 Change is -0.000000000001880 Root 85 : 5.942656796316968 Change is -0.000000000000737 Root 86 : 5.950936218607636 Change is -0.000000000000501 Root 87 : 6.024200952131910 Change is -0.000000000000106 Root 88 : 6.025133619010958 Change is -0.000000000000101 Root 89 : 6.033354976624055 Change is -0.000000000000273 Root 90 : 6.065643353436939 Change is -0.000000000070855 Root 91 : 6.071852350132076 Change is -0.000000000008043 Root 92 : 6.107183890086024 Change is -0.000000000026690 Root 93 : 6.127041535806537 Change is -0.000000000000110 Root 94 : 6.130417190931971 Change is -0.000000000000350 Root 95 : 6.157081603395847 Change is -0.000000000000157 Root 96 : 6.159465482985303 Change is -0.000000000000125 Root 97 : 6.199331618956233 Change is -0.000000000017188 Root 98 : 6.219584309718083 Change is -0.000000000000943 Root 99 : 6.278337792857244 Change is -0.000000000024222 Root 100 : 6.297193733742794 Change is -0.000000010823928 Iteration 9 Dimension 715 NMult 3871 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000215954 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000008951 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000233519 Root 12 not converged, maximum delta is 0.000001000024794 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000009718 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001001752128 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000253900 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000009198 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000082591 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001010805334 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000467572 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000049991 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001001149253 Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000095668 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000018908 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001008751785 Root 84 has converged. Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000003731 Root 87 not converged, maximum delta is 0.000001000166179 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001008870041 Root 91 not converged, maximum delta is 0.000001001001019 Root 92 not converged, maximum delta is 0.000001008347913 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000326526 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001009601401 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001485277284 Root 100 not converged, maximum delta is 0.000056942191792 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439018 Change is 0.000000000000388 Root 2 : 0.879666641307666 Change is -0.000000000000560 Root 3 : 1.262067395219150 Change is -0.000000000000130 Root 4 : 1.278512338761495 Change is -0.000000000000197 Root 5 : 1.569823465757891 Change is -0.000000000001087 Root 6 : 2.397375241215796 Change is -0.000000000000133 Root 7 : 2.403170648689238 Change is -0.000000000000602 Root 8 : 2.459710147096478 Change is 0.000000000000151 Root 9 : 2.608493175102442 Change is -0.000000000000191 Root 10 : 2.623556267384572 Change is -0.000000000000003 Root 11 : 2.633418801104777 Change is 0.000000000000051 Root 12 : 2.633927845500806 Change is -0.000000000000208 Root 13 : 2.637215966224030 Change is -0.000000000000765 Root 14 : 2.958271941739986 Change is -0.000000000000149 Root 15 : 2.960623558002218 Change is -0.000000000000101 Root 16 : 3.073883791263943 Change is 0.000000000000122 Root 17 : 3.251797783351343 Change is 0.000000000000069 Root 18 : 3.252149561935552 Change is 0.000000000000143 Root 19 : 3.255018631371096 Change is 0.000000000000042 Root 20 : 3.273130179420250 Change is -0.000000000000081 Root 21 : 3.438756965082569 Change is 0.000000000000014 Root 22 : 3.589299491599224 Change is 0.000000000000019 Root 23 : 3.681235206645577 Change is -0.000000000000292 Root 24 : 3.710340585086731 Change is -0.000000000000360 Root 25 : 3.721139930637576 Change is 0.000000000000047 Root 26 : 3.766371687910426 Change is -0.000000000000043 Root 27 : 3.871945556367253 Change is 0.000000000000020 Root 28 : 4.032223870283921 Change is 0.000000000000034 Root 29 : 4.034585342273830 Change is -0.000000000000838 Root 30 : 4.070860264908993 Change is 0.000000000000005 Root 31 : 4.128345307862733 Change is 0.000000000000017 Root 32 : 4.232456782381945 Change is -0.000000000000279 Root 33 : 4.248704941938424 Change is -0.000000000000213 Root 34 : 4.263755326763564 Change is -0.000000000000136 Root 35 : 4.267283000053200 Change is -0.000000000000146 Root 36 : 4.289231550724659 Change is -0.000000000000148 Root 37 : 4.405490772638854 Change is -0.000000000000161 Root 38 : 4.410872263766646 Change is 0.000000000000039 Root 39 : 4.445526417295588 Change is -0.000000000001103 Root 40 : 4.452597458297672 Change is 0.000000000000082 Root 41 : 4.458655852157451 Change is 0.000000000000085 Root 42 : 4.460080490554010 Change is 0.000000000000053 Root 43 : 4.583445369504667 Change is 0.000000000000073 Root 44 : 4.584109276515335 Change is 0.000000000000125 Root 45 : 4.585808618685788 Change is -0.000000000000692 Root 46 : 4.665285003693040 Change is 0.000000000000049 Root 47 : 4.709828455422780 Change is 0.000000000000113 Root 48 : 4.740061714186757 Change is -0.000000000000005 Root 49 : 4.748756711334487 Change is 0.000000000000020 Root 50 : 4.753079741121192 Change is 0.000000000000061 Root 51 : 4.757651993866376 Change is 0.000000000000032 Root 52 : 4.769405186001848 Change is 0.000000000000038 Root 53 : 4.879728777636139 Change is -0.000000000000061 Root 54 : 4.902335537521038 Change is -0.000000000000177 Root 55 : 4.911685567174065 Change is 0.000000000000022 Root 56 : 4.934773813416831 Change is 0.000000000000066 Root 57 : 4.963679596060456 Change is 0.000000000000065 Root 58 : 5.013685934617322 Change is 0.000000000000046 Root 59 : 5.017720537889943 Change is 0.000000000000070 Root 60 : 5.027910550035903 Change is 0.000000000000035 Root 61 : 5.062451436021684 Change is 0.000000000000094 Root 62 : 5.068581364974913 Change is 0.000000000000028 Root 63 : 5.076537217244499 Change is 0.000000000000071 Root 64 : 5.189708356691338 Change is -0.000000000000091 Root 65 : 5.233433756847614 Change is -0.000000000000023 Root 66 : 5.263467944264598 Change is 0.000000000000024 Root 67 : 5.282734393274523 Change is 0.000000000000032 Root 68 : 5.325664035932124 Change is 0.000000000000029 Root 69 : 5.342385715613318 Change is -0.000000000000721 Root 70 : 5.483523702855726 Change is -0.000000000000049 Root 71 : 5.497186053144642 Change is 0.000000000000065 Root 72 : 5.532203214115152 Change is -0.000000000000052 Root 73 : 5.620806990476170 Change is -0.000000000001416 Root 74 : 5.638023644602562 Change is -0.000000000000569 Root 75 : 5.638830711532229 Change is -0.000000000000217 Root 76 : 5.667133682463851 Change is 0.000000000000023 Root 77 : 5.673955397729165 Change is -0.000000000000005 Root 78 : 5.739325518523650 Change is 0.000000000000001 Root 79 : 5.751893481804788 Change is -0.000000000000023 Root 80 : 5.763152290831163 Change is -0.000000000000107 Root 81 : 5.785709452205102 Change is 0.000000000000068 Root 82 : 5.790985490529082 Change is 0.000000000000042 Root 83 : 5.877650989188016 Change is -0.000000000018001 Root 84 : 5.890179045095561 Change is -0.000000000001071 Root 85 : 5.942656796316913 Change is -0.000000000000054 Root 86 : 5.950936218607654 Change is 0.000000000000019 Root 87 : 6.024200952131911 Change is 0.000000000000001 Root 88 : 6.025133619010539 Change is -0.000000000000419 Root 89 : 6.033354976624056 Change is 0.000000000000002 Root 90 : 6.065643353426784 Change is -0.000000000010155 Root 91 : 6.071852350130230 Change is -0.000000000001845 Root 92 : 6.107183890066356 Change is -0.000000000019669 Root 93 : 6.127041535806548 Change is 0.000000000000011 Root 94 : 6.130417190931664 Change is -0.000000000000307 Root 95 : 6.157081603394746 Change is -0.000000000001100 Root 96 : 6.159465482984414 Change is -0.000000000000889 Root 97 : 6.199331618944092 Change is -0.000000000012140 Root 98 : 6.219584309718162 Change is 0.000000000000080 Root 99 : 6.278337792845946 Change is -0.000000000011299 Root 100 : 6.297193725616828 Change is -0.000000008125966 Iteration 10 Dimension 740 NMult 3896 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. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000024794 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000161306 Root 20 not converged, maximum delta is 0.000001000009717 Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000078689 Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 not converged, maximum delta is 0.000001001770519 Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000108484 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000623716 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000150535 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000163872 Root 78 not converged, maximum delta is 0.000001000039339 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001912001 Root 84 has converged. Root 85 not converged, maximum delta is 0.000001000292435 Root 86 not converged, maximum delta is 0.000001000003755 Root 87 has converged. Root 88 not converged, maximum delta is 0.000001000069073 Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000163601 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001003323166 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001009469716 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001760456862 Root 100 not converged, maximum delta is 0.000074807364442 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438566 Change is -0.000000000000452 Root 2 : 0.879666641307783 Change is 0.000000000000117 Root 3 : 1.262067395219566 Change is 0.000000000000416 Root 4 : 1.278512338761173 Change is -0.000000000000322 Root 5 : 1.569823465758472 Change is 0.000000000000581 Root 6 : 2.397375241216164 Change is 0.000000000000368 Root 7 : 2.403170648689231 Change is -0.000000000000008 Root 8 : 2.459710147096254 Change is -0.000000000000224 Root 9 : 2.608493175102473 Change is 0.000000000000031 Root 10 : 2.623556267384490 Change is -0.000000000000082 Root 11 : 2.633418801104220 Change is -0.000000000000557 Root 12 : 2.633927845500593 Change is -0.000000000000213 Root 13 : 2.637215966223806 Change is -0.000000000000223 Root 14 : 2.958271941739960 Change is -0.000000000000026 Root 15 : 2.960623558002009 Change is -0.000000000000210 Root 16 : 3.073883791263780 Change is -0.000000000000163 Root 17 : 3.251797783351259 Change is -0.000000000000084 Root 18 : 3.252149561935475 Change is -0.000000000000077 Root 19 : 3.255018631371014 Change is -0.000000000000082 Root 20 : 3.273130179419792 Change is -0.000000000000458 Root 21 : 3.438756965082496 Change is -0.000000000000073 Root 22 : 3.589299491599194 Change is -0.000000000000029 Root 23 : 3.681235206645372 Change is -0.000000000000204 Root 24 : 3.710340585086802 Change is 0.000000000000071 Root 25 : 3.721139930637527 Change is -0.000000000000048 Root 26 : 3.766371687909863 Change is -0.000000000000563 Root 27 : 3.871945556367119 Change is -0.000000000000134 Root 28 : 4.032223870283835 Change is -0.000000000000086 Root 29 : 4.034585342273737 Change is -0.000000000000093 Root 30 : 4.070860264908780 Change is -0.000000000000213 Root 31 : 4.128345307862687 Change is -0.000000000000046 Root 32 : 4.232456782381870 Change is -0.000000000000075 Root 33 : 4.248704941938398 Change is -0.000000000000027 Root 34 : 4.263755326763554 Change is -0.000000000000011 Root 35 : 4.267283000053093 Change is -0.000000000000106 Root 36 : 4.289231550724725 Change is 0.000000000000066 Root 37 : 4.405490772638610 Change is -0.000000000000243 Root 38 : 4.410872263766518 Change is -0.000000000000128 Root 39 : 4.445526417294936 Change is -0.000000000000652 Root 40 : 4.452597458297584 Change is -0.000000000000088 Root 41 : 4.458655852157268 Change is -0.000000000000183 Root 42 : 4.460080490553936 Change is -0.000000000000074 Root 43 : 4.583445369504534 Change is -0.000000000000134 Root 44 : 4.584109276515123 Change is -0.000000000000212 Root 45 : 4.585808618685415 Change is -0.000000000000372 Root 46 : 4.665285003692922 Change is -0.000000000000118 Root 47 : 4.709828455422662 Change is -0.000000000000119 Root 48 : 4.740061714186673 Change is -0.000000000000084 Root 49 : 4.748756711334404 Change is -0.000000000000083 Root 50 : 4.753079741121047 Change is -0.000000000000144 Root 51 : 4.757651993865890 Change is -0.000000000000486 Root 52 : 4.769405186001729 Change is -0.000000000000119 Root 53 : 4.879728777636053 Change is -0.000000000000085 Root 54 : 4.902335537520968 Change is -0.000000000000070 Root 55 : 4.911685567173970 Change is -0.000000000000095 Root 56 : 4.934773813416720 Change is -0.000000000000111 Root 57 : 4.963679596060055 Change is -0.000000000000401 Root 58 : 5.013685934617189 Change is -0.000000000000134 Root 59 : 5.017720537889852 Change is -0.000000000000092 Root 60 : 5.027910550035797 Change is -0.000000000000107 Root 61 : 5.062451436021533 Change is -0.000000000000151 Root 62 : 5.068581364974866 Change is -0.000000000000048 Root 63 : 5.076537217244323 Change is -0.000000000000175 Root 64 : 5.189708356691284 Change is -0.000000000000054 Root 65 : 5.233433756847522 Change is -0.000000000000091 Root 66 : 5.263467944264445 Change is -0.000000000000153 Root 67 : 5.282734393274401 Change is -0.000000000000122 Root 68 : 5.325664035932036 Change is -0.000000000000088 Root 69 : 5.342385715613173 Change is -0.000000000000144 Root 70 : 5.483523702855670 Change is -0.000000000000055 Root 71 : 5.497186053144516 Change is -0.000000000000127 Root 72 : 5.532203214115108 Change is -0.000000000000045 Root 73 : 5.620806990476069 Change is -0.000000000000102 Root 74 : 5.638023644601772 Change is -0.000000000000791 Root 75 : 5.638830711532059 Change is -0.000000000000171 Root 76 : 5.667133682463731 Change is -0.000000000000121 Root 77 : 5.673955397728550 Change is -0.000000000000615 Root 78 : 5.739325518523501 Change is -0.000000000000148 Root 79 : 5.751893481804662 Change is -0.000000000000126 Root 80 : 5.763152290830713 Change is -0.000000000000449 Root 81 : 5.785709452204953 Change is -0.000000000000150 Root 82 : 5.790985490528899 Change is -0.000000000000183 Root 83 : 5.877650989184879 Change is -0.000000000003137 Root 84 : 5.890179045094626 Change is -0.000000000000935 Root 85 : 5.942656796316630 Change is -0.000000000000283 Root 86 : 5.950936218607162 Change is -0.000000000000492 Root 87 : 6.024200952131304 Change is -0.000000000000607 Root 88 : 6.025133619010382 Change is -0.000000000000157 Root 89 : 6.033354976623882 Change is -0.000000000000174 Root 90 : 6.065643353424861 Change is -0.000000000001922 Root 91 : 6.071852350129751 Change is -0.000000000000480 Root 92 : 6.107183890049334 Change is -0.000000000017022 Root 93 : 6.127041535806378 Change is -0.000000000000170 Root 94 : 6.130417190930924 Change is -0.000000000000740 Root 95 : 6.157081603394253 Change is -0.000000000000493 Root 96 : 6.159465482983930 Change is -0.000000000000484 Root 97 : 6.199331618935483 Change is -0.000000000008609 Root 98 : 6.219584309717895 Change is -0.000000000000267 Root 99 : 6.278337792829759 Change is -0.000000000016187 Root 100 : 6.297193717759815 Change is -0.000000007857013 Iteration 11 Dimension 757 NMult 3913 Root 1 not converged, maximum delta is 0.000001000048744 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. Root 11 not converged, maximum delta is 0.000001000011344 Root 12 not converged, maximum delta is 0.000001000017336 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000046325 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000064555 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000442937 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000231117 Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000150862 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000043312 Root 69 not converged, maximum delta is 0.000001000076176 Root 70 not converged, maximum delta is 0.000001000053602 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000169042 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000088276 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000039267 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000044945 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001016789111 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000146341 Root 97 not converged, maximum delta is 0.000001012925353 Root 98 has converged. Root 99 not converged, maximum delta is 0.000002308751422 Root 100 not converged, maximum delta is 0.000118831529111 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439059 Change is 0.000000000000493 Root 2 : 0.879666641307673 Change is -0.000000000000111 Root 3 : 1.262067395219538 Change is -0.000000000000028 Root 4 : 1.278512338761402 Change is 0.000000000000229 Root 5 : 1.569823465757952 Change is -0.000000000000520 Root 6 : 2.397375241215757 Change is -0.000000000000407 Root 7 : 2.403170648689228 Change is -0.000000000000002 Root 8 : 2.459710147096299 Change is 0.000000000000045 Root 9 : 2.608493175102403 Change is -0.000000000000071 Root 10 : 2.623556267384342 Change is -0.000000000000148 Root 11 : 2.633418801104119 Change is -0.000000000000100 Root 12 : 2.633927845500517 Change is -0.000000000000076 Root 13 : 2.637215966223941 Change is 0.000000000000134 Root 14 : 2.958271941739872 Change is -0.000000000000089 Root 15 : 2.960623558002203 Change is 0.000000000000195 Root 16 : 3.073883791263850 Change is 0.000000000000070 Root 17 : 3.251797783351126 Change is -0.000000000000133 Root 18 : 3.252149561935336 Change is -0.000000000000139 Root 19 : 3.255018631370186 Change is -0.000000000000828 Root 20 : 3.273130179419684 Change is -0.000000000000109 Root 21 : 3.438756965082359 Change is -0.000000000000137 Root 22 : 3.589299491598863 Change is -0.000000000000332 Root 23 : 3.681235206645192 Change is -0.000000000000181 Root 24 : 3.710340585086739 Change is -0.000000000000063 Root 25 : 3.721139930637500 Change is -0.000000000000027 Root 26 : 3.766371687909902 Change is 0.000000000000039 Root 27 : 3.871945556367102 Change is -0.000000000000017 Root 28 : 4.032223870283742 Change is -0.000000000000094 Root 29 : 4.034585342273682 Change is -0.000000000000055 Root 30 : 4.070860264908781 Change is 0.000000000000001 Root 31 : 4.128345307862602 Change is -0.000000000000085 Root 32 : 4.232456782381709 Change is -0.000000000000162 Root 33 : 4.248704941938215 Change is -0.000000000000183 Root 34 : 4.263755326763437 Change is -0.000000000000116 Root 35 : 4.267283000053046 Change is -0.000000000000048 Root 36 : 4.289231550724671 Change is -0.000000000000054 Root 37 : 4.405490772638510 Change is -0.000000000000100 Root 38 : 4.410872263766489 Change is -0.000000000000029 Root 39 : 4.445526417294874 Change is -0.000000000000062 Root 40 : 4.452597458297491 Change is -0.000000000000092 Root 41 : 4.458655852156893 Change is -0.000000000000375 Root 42 : 4.460080490553802 Change is -0.000000000000134 Root 43 : 4.583445369504534 Change is 0.000000000000000 Root 44 : 4.584109276515131 Change is 0.000000000000008 Root 45 : 4.585808618685424 Change is 0.000000000000008 Root 46 : 4.665285003692854 Change is -0.000000000000069 Root 47 : 4.709828455422055 Change is -0.000000000000607 Root 48 : 4.740061714186616 Change is -0.000000000000057 Root 49 : 4.748756711334380 Change is -0.000000000000023 Root 50 : 4.753079741121027 Change is -0.000000000000020 Root 51 : 4.757651993865871 Change is -0.000000000000020 Root 52 : 4.769405186001686 Change is -0.000000000000042 Root 53 : 4.879728777636007 Change is -0.000000000000046 Root 54 : 4.902335537520927 Change is -0.000000000000041 Root 55 : 4.911685567173977 Change is 0.000000000000008 Root 56 : 4.934773813416683 Change is -0.000000000000037 Root 57 : 4.963679596060058 Change is 0.000000000000003 Root 58 : 5.013685934617159 Change is -0.000000000000029 Root 59 : 5.017720537889747 Change is -0.000000000000105 Root 60 : 5.027910550035744 Change is -0.000000000000052 Root 61 : 5.062451436021495 Change is -0.000000000000038 Root 62 : 5.068581364974790 Change is -0.000000000000076 Root 63 : 5.076537217243758 Change is -0.000000000000565 Root 64 : 5.189708356691238 Change is -0.000000000000047 Root 65 : 5.233433756847495 Change is -0.000000000000028 Root 66 : 5.263467944264496 Change is 0.000000000000051 Root 67 : 5.282734393274385 Change is -0.000000000000016 Root 68 : 5.325664035931978 Change is -0.000000000000057 Root 69 : 5.342385715613151 Change is -0.000000000000023 Root 70 : 5.483523702855612 Change is -0.000000000000059 Root 71 : 5.497186053144468 Change is -0.000000000000048 Root 72 : 5.532203214115053 Change is -0.000000000000055 Root 73 : 5.620806990476019 Change is -0.000000000000051 Root 74 : 5.638023644601589 Change is -0.000000000000183 Root 75 : 5.638830711532173 Change is 0.000000000000115 Root 76 : 5.667133682463639 Change is -0.000000000000091 Root 77 : 5.673955397728410 Change is -0.000000000000140 Root 78 : 5.739325518522428 Change is -0.000000000001073 Root 79 : 5.751893481804601 Change is -0.000000000000061 Root 80 : 5.763152290830639 Change is -0.000000000000073 Root 81 : 5.785709452204927 Change is -0.000000000000026 Root 82 : 5.790985490528795 Change is -0.000000000000104 Root 83 : 5.877650989183954 Change is -0.000000000000924 Root 84 : 5.890179045094257 Change is -0.000000000000369 Root 85 : 5.942656796316228 Change is -0.000000000000403 Root 86 : 5.950936218607158 Change is -0.000000000000004 Root 87 : 6.024200952131318 Change is 0.000000000000014 Root 88 : 6.025133619010290 Change is -0.000000000000092 Root 89 : 6.033354976623817 Change is -0.000000000000064 Root 90 : 6.065643353424774 Change is -0.000000000000088 Root 91 : 6.071852350129435 Change is -0.000000000000316 Root 92 : 6.107183890035119 Change is -0.000000000014215 Root 93 : 6.127041535806270 Change is -0.000000000000109 Root 94 : 6.130417190930637 Change is -0.000000000000287 Root 95 : 6.157081603394060 Change is -0.000000000000193 Root 96 : 6.159465482983761 Change is -0.000000000000168 Root 97 : 6.199331618930068 Change is -0.000000000005415 Root 98 : 6.219584309717928 Change is 0.000000000000032 Root 99 : 6.278337792810621 Change is -0.000000000019138 Root 100 : 6.297193708680864 Change is -0.000000009078951 Iteration 12 Dimension 773 NMult 3929 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001001040972 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000016581 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000049967 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000216231 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000603800 Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000019749 Root 64 not converged, maximum delta is 0.000001000084058 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000043304 Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000528937 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001003737630 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000146326 Root 97 not converged, maximum delta is 0.000001003674778 Root 98 has converged. Root 99 not converged, maximum delta is 0.000002443912221 Root 100 not converged, maximum delta is 0.000124111173381 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438083 Change is -0.000000000000976 Root 2 : 0.879666641307859 Change is 0.000000000000186 Root 3 : 1.262067395219437 Change is -0.000000000000101 Root 4 : 1.278512338761294 Change is -0.000000000000108 Root 5 : 1.569823465758131 Change is 0.000000000000180 Root 6 : 2.397375241216036 Change is 0.000000000000279 Root 7 : 2.403170648689136 Change is -0.000000000000092 Root 8 : 2.459710147096149 Change is -0.000000000000149 Root 9 : 2.608493175102448 Change is 0.000000000000046 Root 10 : 2.623556267384418 Change is 0.000000000000076 Root 11 : 2.633418801104269 Change is 0.000000000000150 Root 12 : 2.633927845500605 Change is 0.000000000000088 Root 13 : 2.637215966224060 Change is 0.000000000000119 Root 14 : 2.958271941739870 Change is -0.000000000000001 Root 15 : 2.960623558002018 Change is -0.000000000000185 Root 16 : 3.073883791263939 Change is 0.000000000000089 Root 17 : 3.251797783351130 Change is 0.000000000000005 Root 18 : 3.252149561935277 Change is -0.000000000000059 Root 19 : 3.255018631370178 Change is -0.000000000000008 Root 20 : 3.273130179419595 Change is -0.000000000000089 Root 21 : 3.438756965082011 Change is -0.000000000000348 Root 22 : 3.589299491598947 Change is 0.000000000000084 Root 23 : 3.681235206645172 Change is -0.000000000000020 Root 24 : 3.710340585086707 Change is -0.000000000000032 Root 25 : 3.721139930637412 Change is -0.000000000000088 Root 26 : 3.766371687909864 Change is -0.000000000000038 Root 27 : 3.871945556367031 Change is -0.000000000000071 Root 28 : 4.032223870283810 Change is 0.000000000000068 Root 29 : 4.034585342273719 Change is 0.000000000000037 Root 30 : 4.070860264908708 Change is -0.000000000000073 Root 31 : 4.128345307862581 Change is -0.000000000000021 Root 32 : 4.232456782381793 Change is 0.000000000000085 Root 33 : 4.248704941938279 Change is 0.000000000000064 Root 34 : 4.263755326763411 Change is -0.000000000000027 Root 35 : 4.267283000053077 Change is 0.000000000000030 Root 36 : 4.289231550724757 Change is 0.000000000000087 Root 37 : 4.405490772638519 Change is 0.000000000000009 Root 38 : 4.410872263766524 Change is 0.000000000000035 Root 39 : 4.445526417294905 Change is 0.000000000000031 Root 40 : 4.452597458297504 Change is 0.000000000000012 Root 41 : 4.458655852156740 Change is -0.000000000000153 Root 42 : 4.460080490553931 Change is 0.000000000000130 Root 43 : 4.583445369504528 Change is -0.000000000000006 Root 44 : 4.584109276515163 Change is 0.000000000000032 Root 45 : 4.585808618685432 Change is 0.000000000000008 Root 46 : 4.665285003692915 Change is 0.000000000000061 Root 47 : 4.709828455422127 Change is 0.000000000000073 Root 48 : 4.740061714186687 Change is 0.000000000000071 Root 49 : 4.748756711334402 Change is 0.000000000000022 Root 50 : 4.753079741121090 Change is 0.000000000000063 Root 51 : 4.757651993865911 Change is 0.000000000000042 Root 52 : 4.769405186001713 Change is 0.000000000000026 Root 53 : 4.879728777636029 Change is 0.000000000000022 Root 54 : 4.902335537520908 Change is -0.000000000000020 Root 55 : 4.911685567173993 Change is 0.000000000000015 Root 56 : 4.934773813415489 Change is -0.000000000001193 Root 57 : 4.963679596060015 Change is -0.000000000000043 Root 58 : 5.013685934617210 Change is 0.000000000000051 Root 59 : 5.017720537889781 Change is 0.000000000000035 Root 60 : 5.027910550035770 Change is 0.000000000000026 Root 61 : 5.062451436021385 Change is -0.000000000000110 Root 62 : 5.068581364974857 Change is 0.000000000000066 Root 63 : 5.076537217243785 Change is 0.000000000000026 Root 64 : 5.189708356691247 Change is 0.000000000000009 Root 65 : 5.233433756847563 Change is 0.000000000000069 Root 66 : 5.263467944264423 Change is -0.000000000000073 Root 67 : 5.282734393274374 Change is -0.000000000000011 Root 68 : 5.325664035931659 Change is -0.000000000000319 Root 69 : 5.342385715612794 Change is -0.000000000000357 Root 70 : 5.483523702855209 Change is -0.000000000000403 Root 71 : 5.497186053144421 Change is -0.000000000000046 Root 72 : 5.532203214115069 Change is 0.000000000000016 Root 73 : 5.620806990476003 Change is -0.000000000000015 Root 74 : 5.638023644601496 Change is -0.000000000000092 Root 75 : 5.638830711532139 Change is -0.000000000000035 Root 76 : 5.667133682463135 Change is -0.000000000000505 Root 77 : 5.673955397728343 Change is -0.000000000000067 Root 78 : 5.739325518522042 Change is -0.000000000000386 Root 79 : 5.751893481804630 Change is 0.000000000000029 Root 80 : 5.763152290830708 Change is 0.000000000000068 Root 81 : 5.785709452205016 Change is 0.000000000000089 Root 82 : 5.790985490528786 Change is -0.000000000000009 Root 83 : 5.877650989183203 Change is -0.000000000000751 Root 84 : 5.890179045094247 Change is -0.000000000000011 Root 85 : 5.942656796316126 Change is -0.000000000000101 Root 86 : 5.950936218607171 Change is 0.000000000000013 Root 87 : 6.024200952131264 Change is -0.000000000000054 Root 88 : 6.025133619010189 Change is -0.000000000000100 Root 89 : 6.033354976623793 Change is -0.000000000000025 Root 90 : 6.065643353424423 Change is -0.000000000000351 Root 91 : 6.071852350129434 Change is -0.000000000000001 Root 92 : 6.107183890028447 Change is -0.000000000006671 Root 93 : 6.127041535806270 Change is 0.000000000000001 Root 94 : 6.130417190930710 Change is 0.000000000000073 Root 95 : 6.157081603394158 Change is 0.000000000000099 Root 96 : 6.159465482983253 Change is -0.000000000000508 Root 97 : 6.199331618925426 Change is -0.000000000004643 Root 98 : 6.219584309717884 Change is -0.000000000000044 Root 99 : 6.278337792784757 Change is -0.000000000025863 Root 100 : 6.297193700882088 Change is -0.000000007798777 Iteration 13 Dimension 786 NMult 3942 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000015099 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000074251 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000649149 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000076297 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001006294117 Root 84 not converged, maximum delta is 0.000001000156942 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000016000 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001001727672 Root 98 has converged. Root 99 not converged, maximum delta is 0.000003555947580 Root 100 not converged, maximum delta is 0.000134403851144 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438960 Change is 0.000000000000878 Root 2 : 0.879666641307927 Change is 0.000000000000068 Root 3 : 1.262067395219619 Change is 0.000000000000182 Root 4 : 1.278512338761448 Change is 0.000000000000154 Root 5 : 1.569823465757809 Change is -0.000000000000323 Root 6 : 2.397375241215755 Change is -0.000000000000282 Root 7 : 2.403170648688814 Change is -0.000000000000322 Root 8 : 2.459710147096006 Change is -0.000000000000144 Root 9 : 2.608493175102307 Change is -0.000000000000141 Root 10 : 2.623556267384429 Change is 0.000000000000011 Root 11 : 2.633418801104106 Change is -0.000000000000163 Root 12 : 2.633927845500537 Change is -0.000000000000068 Root 13 : 2.637215966223879 Change is -0.000000000000180 Root 14 : 2.958271941739948 Change is 0.000000000000077 Root 15 : 2.960623558001858 Change is -0.000000000000160 Root 16 : 3.073883791263682 Change is -0.000000000000257 Root 17 : 3.251797783351078 Change is -0.000000000000052 Root 18 : 3.252149561935185 Change is -0.000000000000092 Root 19 : 3.255018631370245 Change is 0.000000000000067 Root 20 : 3.273130179419598 Change is 0.000000000000004 Root 21 : 3.438756965081846 Change is -0.000000000000165 Root 22 : 3.589299491599085 Change is 0.000000000000139 Root 23 : 3.681235206645259 Change is 0.000000000000088 Root 24 : 3.710340585086623 Change is -0.000000000000084 Root 25 : 3.721139930637468 Change is 0.000000000000057 Root 26 : 3.766371687909842 Change is -0.000000000000022 Root 27 : 3.871945556366487 Change is -0.000000000000545 Root 28 : 4.032223870283734 Change is -0.000000000000076 Root 29 : 4.034585342273719 Change is 0.000000000000000 Root 30 : 4.070860264908696 Change is -0.000000000000013 Root 31 : 4.128345307862690 Change is 0.000000000000109 Root 32 : 4.232456782381647 Change is -0.000000000000146 Root 33 : 4.248704941938157 Change is -0.000000000000122 Root 34 : 4.263755326763372 Change is -0.000000000000039 Root 35 : 4.267283000052916 Change is -0.000000000000161 Root 36 : 4.289231550724564 Change is -0.000000000000194 Root 37 : 4.405490772638522 Change is 0.000000000000002 Root 38 : 4.410872263766435 Change is -0.000000000000088 Root 39 : 4.445526417294853 Change is -0.000000000000053 Root 40 : 4.452597458297492 Change is -0.000000000000011 Root 41 : 4.458655852156578 Change is -0.000000000000162 Root 42 : 4.460080490553836 Change is -0.000000000000095 Root 43 : 4.583445369504518 Change is -0.000000000000010 Root 44 : 4.584109276514980 Change is -0.000000000000183 Root 45 : 4.585808618685408 Change is -0.000000000000024 Root 46 : 4.665285003692838 Change is -0.000000000000077 Root 47 : 4.709828455422032 Change is -0.000000000000094 Root 48 : 4.740061714186020 Change is -0.000000000000668 Root 49 : 4.748756711334283 Change is -0.000000000000119 Root 50 : 4.753079741120981 Change is -0.000000000000110 Root 51 : 4.757651993865809 Change is -0.000000000000103 Root 52 : 4.769405186000197 Change is -0.000000000001515 Root 53 : 4.879728777635973 Change is -0.000000000000056 Root 54 : 4.902335537520837 Change is -0.000000000000071 Root 55 : 4.911685567173850 Change is -0.000000000000142 Root 56 : 4.934773813414943 Change is -0.000000000000546 Root 57 : 4.963679596059994 Change is -0.000000000000020 Root 58 : 5.013685934617110 Change is -0.000000000000100 Root 59 : 5.017720537889714 Change is -0.000000000000067 Root 60 : 5.027910550035685 Change is -0.000000000000085 Root 61 : 5.062451436021393 Change is 0.000000000000008 Root 62 : 5.068581364974712 Change is -0.000000000000144 Root 63 : 5.076537217243467 Change is -0.000000000000318 Root 64 : 5.189708356689734 Change is -0.000000000001513 Root 65 : 5.233433756847429 Change is -0.000000000000134 Root 66 : 5.263467944264387 Change is -0.000000000000036 Root 67 : 5.282734393274318 Change is -0.000000000000057 Root 68 : 5.325664035931468 Change is -0.000000000000191 Root 69 : 5.342385715612732 Change is -0.000000000000062 Root 70 : 5.483523702855177 Change is -0.000000000000032 Root 71 : 5.497186053144379 Change is -0.000000000000042 Root 72 : 5.532203214114974 Change is -0.000000000000094 Root 73 : 5.620806990475898 Change is -0.000000000000105 Root 74 : 5.638023644601335 Change is -0.000000000000161 Root 75 : 5.638830711531996 Change is -0.000000000000142 Root 76 : 5.667133682463088 Change is -0.000000000000046 Root 77 : 5.673955397728256 Change is -0.000000000000087 Root 78 : 5.739325518521942 Change is -0.000000000000100 Root 79 : 5.751893481804499 Change is -0.000000000000131 Root 80 : 5.763152290830585 Change is -0.000000000000122 Root 81 : 5.785709452204837 Change is -0.000000000000179 Root 82 : 5.790985490528728 Change is -0.000000000000058 Root 83 : 5.877650989175635 Change is -0.000000000007569 Root 84 : 5.890179045093971 Change is -0.000000000000276 Root 85 : 5.942656796315976 Change is -0.000000000000150 Root 86 : 5.950936218607047 Change is -0.000000000000125 Root 87 : 6.024200952131180 Change is -0.000000000000084 Root 88 : 6.025133619010180 Change is -0.000000000000009 Root 89 : 6.033354976623695 Change is -0.000000000000098 Root 90 : 6.065643353424202 Change is -0.000000000000221 Root 91 : 6.071852350129311 Change is -0.000000000000123 Root 92 : 6.107183890026035 Change is -0.000000000002412 Root 93 : 6.127041535806064 Change is -0.000000000000206 Root 94 : 6.130417190930449 Change is -0.000000000000261 Root 95 : 6.157081603394007 Change is -0.000000000000151 Root 96 : 6.159465482982821 Change is -0.000000000000433 Root 97 : 6.199331618920644 Change is -0.000000000004781 Root 98 : 6.219584309717657 Change is -0.000000000000227 Root 99 : 6.278337792744835 Change is -0.000000000039923 Root 100 : 6.297193693565884 Change is -0.000000007316203 Iteration 14 Dimension 796 NMult 3952 Root 1 not converged, maximum delta is 0.000001000007392 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001001377410 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. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000018043 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000584020 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000061091 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000208776 Root 42 not converged, maximum delta is 0.000001000112107 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000032939 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001005603072 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001005502460 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000050007 Root 97 not converged, maximum delta is 0.000001008803125 Root 98 has converged. Root 99 not converged, maximum delta is 0.000004735882193 Root 100 not converged, maximum delta is 0.000108634911267 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438805 Change is -0.000000000000155 Root 2 : 0.879666641307835 Change is -0.000000000000092 Root 3 : 1.262067395219520 Change is -0.000000000000099 Root 4 : 1.278512338761302 Change is -0.000000000000146 Root 5 : 1.569823465757647 Change is -0.000000000000161 Root 6 : 2.397375241215687 Change is -0.000000000000068 Root 7 : 2.403170648688830 Change is 0.000000000000016 Root 8 : 2.459710147096122 Change is 0.000000000000116 Root 9 : 2.608493175102281 Change is -0.000000000000026 Root 10 : 2.623556267384312 Change is -0.000000000000117 Root 11 : 2.633418801104187 Change is 0.000000000000082 Root 12 : 2.633927845500481 Change is -0.000000000000056 Root 13 : 2.637215966223796 Change is -0.000000000000083 Root 14 : 2.958271941739761 Change is -0.000000000000186 Root 15 : 2.960623558001978 Change is 0.000000000000121 Root 16 : 3.073883791263483 Change is -0.000000000000199 Root 17 : 3.251797783351100 Change is 0.000000000000022 Root 18 : 3.252149561935290 Change is 0.000000000000104 Root 19 : 3.255018631370119 Change is -0.000000000000126 Root 20 : 3.273130179419502 Change is -0.000000000000097 Root 21 : 3.438756965081906 Change is 0.000000000000060 Root 22 : 3.589299491598963 Change is -0.000000000000122 Root 23 : 3.681235206645146 Change is -0.000000000000113 Root 24 : 3.710340585086616 Change is -0.000000000000008 Root 25 : 3.721139930637341 Change is -0.000000000000128 Root 26 : 3.766371687909818 Change is -0.000000000000024 Root 27 : 3.871945556366446 Change is -0.000000000000042 Root 28 : 4.032223870283792 Change is 0.000000000000058 Root 29 : 4.034585342273703 Change is -0.000000000000017 Root 30 : 4.070860264908621 Change is -0.000000000000075 Root 31 : 4.128345307862160 Change is -0.000000000000530 Root 32 : 4.232456782381620 Change is -0.000000000000028 Root 33 : 4.248704941938106 Change is -0.000000000000051 Root 34 : 4.263755326763291 Change is -0.000000000000080 Root 35 : 4.267283000052875 Change is -0.000000000000041 Root 36 : 4.289231550724516 Change is -0.000000000000048 Root 37 : 4.405490772638415 Change is -0.000000000000106 Root 38 : 4.410872263766373 Change is -0.000000000000063 Root 39 : 4.445526417294852 Change is -0.000000000000001 Root 40 : 4.452597458297455 Change is -0.000000000000037 Root 41 : 4.458655852156657 Change is 0.000000000000078 Root 42 : 4.460080490553729 Change is -0.000000000000107 Root 43 : 4.583445369504454 Change is -0.000000000000063 Root 44 : 4.584109276515053 Change is 0.000000000000073 Root 45 : 4.585808618685313 Change is -0.000000000000095 Root 46 : 4.665285003692782 Change is -0.000000000000056 Root 47 : 4.709828455422017 Change is -0.000000000000015 Root 48 : 4.740061714185877 Change is -0.000000000000142 Root 49 : 4.748756711334329 Change is 0.000000000000046 Root 50 : 4.753079741121078 Change is 0.000000000000097 Root 51 : 4.757651993865842 Change is 0.000000000000033 Root 52 : 4.769405186000229 Change is 0.000000000000032 Root 53 : 4.879728777635973 Change is 0.000000000000000 Root 54 : 4.902335537520794 Change is -0.000000000000042 Root 55 : 4.911685567173900 Change is 0.000000000000049 Root 56 : 4.934773813414973 Change is 0.000000000000030 Root 57 : 4.963679596059901 Change is -0.000000000000094 Root 58 : 5.013685934617109 Change is -0.000000000000001 Root 59 : 5.017720537889682 Change is -0.000000000000032 Root 60 : 5.027910550035676 Change is -0.000000000000008 Root 61 : 5.062451436021460 Change is 0.000000000000068 Root 62 : 5.068581364974778 Change is 0.000000000000066 Root 63 : 5.076537217243502 Change is 0.000000000000035 Root 64 : 5.189708356689748 Change is 0.000000000000014 Root 65 : 5.233433756847350 Change is -0.000000000000079 Root 66 : 5.263467944264398 Change is 0.000000000000011 Root 67 : 5.282734393274326 Change is 0.000000000000008 Root 68 : 5.325664035931498 Change is 0.000000000000031 Root 69 : 5.342385715612731 Change is -0.000000000000001 Root 70 : 5.483523702855106 Change is -0.000000000000071 Root 71 : 5.497186053144432 Change is 0.000000000000053 Root 72 : 5.532203214115023 Change is 0.000000000000050 Root 73 : 5.620806990475877 Change is -0.000000000000020 Root 74 : 5.638023644601239 Change is -0.000000000000097 Root 75 : 5.638830711532012 Change is 0.000000000000015 Root 76 : 5.667133682463088 Change is 0.000000000000000 Root 77 : 5.673955397728256 Change is 0.000000000000000 Root 78 : 5.739325518521938 Change is -0.000000000000003 Root 79 : 5.751893481804490 Change is -0.000000000000010 Root 80 : 5.763152290830558 Change is -0.000000000000028 Root 81 : 5.785709452204901 Change is 0.000000000000063 Root 82 : 5.790985490528753 Change is 0.000000000000025 Root 83 : 5.877650989172745 Change is -0.000000000002890 Root 84 : 5.890179045093301 Change is -0.000000000000670 Root 85 : 5.942656796315963 Change is -0.000000000000014 Root 86 : 5.950936218607022 Change is -0.000000000000025 Root 87 : 6.024200952131118 Change is -0.000000000000062 Root 88 : 6.025133619010125 Change is -0.000000000000055 Root 89 : 6.033354976623677 Change is -0.000000000000017 Root 90 : 6.065643353424205 Change is 0.000000000000003 Root 91 : 6.071852350129326 Change is 0.000000000000015 Root 92 : 6.107183890019704 Change is -0.000000000006331 Root 93 : 6.127041535806010 Change is -0.000000000000054 Root 94 : 6.130417190930364 Change is -0.000000000000085 Root 95 : 6.157081603393932 Change is -0.000000000000076 Root 96 : 6.159465482982498 Change is -0.000000000000322 Root 97 : 6.199331618917652 Change is -0.000000000002992 Root 98 : 6.219584309717599 Change is -0.000000000000057 Root 99 : 6.278337792694535 Change is -0.000000000050300 Root 100 : 6.297193688462158 Change is -0.000000005103725 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 114 NMult 4066 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195958071 Root 2 : 0.879666808241232 Root 3 : 1.262067549041288 Root 4 : 1.278512485248021 Root 5 : 1.569823626131467 Root 6 : 2.397375399248225 Root 7 : 2.403170790300518 Root 8 : 2.459710298126758 Root 9 : 2.608493339148732 Root 10 : 2.623556434613845 Root 11 : 2.633418945603913 Root 12 : 2.633927979839576 Root 13 : 2.637216111872644 Root 14 : 2.958272084125556 Root 15 : 2.960623698029501 Root 16 : 3.073883947932369 Root 17 : 3.251797911937760 Root 18 : 3.252149696368537 Root 19 : 3.255018761317134 Root 20 : 3.273130338436959 Root 21 : 3.438757117863610 Root 22 : 3.589299635853014 Root 23 : 3.681235363804249 Root 24 : 3.710340738577194 Root 25 : 3.721140076951480 Root 26 : 3.766371836783390 Root 27 : 3.871945716304527 Root 28 : 4.032224019980520 Root 29 : 4.034585482189253 Root 30 : 4.070860414810230 Root 31 : 4.128345454549442 Root 32 : 4.232456948231417 Root 33 : 4.248705099789584 Root 34 : 4.263755466432897 Root 35 : 4.267283140594140 Root 36 : 4.289231707898558 Root 37 : 4.405490949382727 Root 38 : 4.410872429828518 Root 39 : 4.445526562592473 Root 40 : 4.452597590549034 Root 41 : 4.458655969027303 Root 42 : 4.460080652807946 Root 43 : 4.583445507547603 Root 44 : 4.584109405069173 Root 45 : 4.585808732277199 Root 46 : 4.665285149463207 Root 47 : 4.709828610483170 Root 48 : 4.740061877557042 Root 49 : 4.748756859634758 Root 50 : 4.753079894073103 Root 51 : 4.757652153291284 Root 52 : 4.769405335021083 Root 53 : 4.879728907052167 Root 54 : 4.902335687752818 Root 55 : 4.911685713482010 Root 56 : 4.934773975753008 Root 57 : 4.963679752189065 Root 58 : 5.013686078640506 Root 59 : 5.017720686064671 Root 60 : 5.027910706770878 Root 61 : 5.062451582698364 Root 62 : 5.068581506983429 Root 63 : 5.076537375451796 Root 64 : 5.189708509074589 Root 65 : 5.233433903295337 Root 66 : 5.263468087213993 Root 67 : 5.282734532907591 Root 68 : 5.325664184186062 Root 69 : 5.342385868465036 Root 70 : 5.483523871350108 Root 71 : 5.497186214880597 Root 72 : 5.532203366724291 Root 73 : 5.620807137376809 Root 74 : 5.638023796802337 Root 75 : 5.638830879136060 Root 76 : 5.667133829573158 Root 77 : 5.673955564696871 Root 78 : 5.739325681547158 Root 79 : 5.751893640991987 Root 80 : 5.763152460259010 Root 81 : 5.785709604143235 Root 82 : 5.790985637730994 Root 83 : 5.877651145622167 Root 84 : 5.890179192656198 Root 85 : 5.942656961526123 Root 86 : 5.950936377799874 Root 87 : 6.024201098827832 Root 88 : 6.025133747122243 Root 89 : 6.033355123308337 Root 90 : 6.065643504012526 Root 91 : 6.071852507815169 Root 92 : 6.107184050166244 Root 93 : 6.127041668958982 Root 94 : 6.130417330237053 Root 95 : 6.157081742657671 Root 96 : 6.159465625578263 Root 97 : 6.199331770296294 Root 98 : 6.219584452960704 Root 99 : 6.278337949178317 Root 100 : 6.297193815927349 Iteration 2 Dimension 214 NMult 4166 Root 1 not converged, maximum delta is 0.000001063634800 Root 2 not converged, maximum delta is 0.000001095997225 Root 3 not converged, maximum delta is 0.000001036792545 Root 4 not converged, maximum delta is 0.000001083713575 Root 5 not converged, maximum delta is 0.000001102196153 Root 6 not converged, maximum delta is 0.000001096648313 Root 7 not converged, maximum delta is 0.000001162190321 Root 8 not converged, maximum delta is 0.000001125850922 Root 9 not converged, maximum delta is 0.000001075175269 Root 10 not converged, maximum delta is 0.000001035240972 Root 11 not converged, maximum delta is 0.000007714904568 Root 12 not converged, maximum delta is 0.000008058484848 Root 13 not converged, maximum delta is 0.000001026639563 Root 14 not converged, maximum delta is 0.000001069510041 Root 15 not converged, maximum delta is 0.000001095181492 Root 16 not converged, maximum delta is 0.000001059811160 Root 17 not converged, maximum delta is 0.000002618060139 Root 18 not converged, maximum delta is 0.000002677261484 Root 19 not converged, maximum delta is 0.000002299726918 Root 20 not converged, maximum delta is 0.000001036071854 Root 21 not converged, maximum delta is 0.000001057327166 Root 22 not converged, maximum delta is 0.000001098535264 Root 23 not converged, maximum delta is 0.000001121248975 Root 24 not converged, maximum delta is 0.000001035120596 Root 25 not converged, maximum delta is 0.000001055996152 Root 26 not converged, maximum delta is 0.000001035219608 Root 27 not converged, maximum delta is 0.000001053528823 Root 28 not converged, maximum delta is 0.000001055472358 Root 29 not converged, maximum delta is 0.000001137402520 Root 30 not converged, maximum delta is 0.000001091930404 Root 31 not converged, maximum delta is 0.000001069868932 Root 32 not converged, maximum delta is 0.000001094478811 Root 33 not converged, maximum delta is 0.000001088711136 Root 34 not converged, maximum delta is 0.000001042617580 Root 35 not converged, maximum delta is 0.000001045478973 Root 36 not converged, maximum delta is 0.000001107321977 Root 37 not converged, maximum delta is 0.000001460726461 Root 38 not converged, maximum delta is 0.000001440954224 Root 39 not converged, maximum delta is 0.000022696415629 Root 40 not converged, maximum delta is 0.000001045278760 Root 41 not converged, maximum delta is 0.000002684688647 Root 42 not converged, maximum delta is 0.000003325160827 Root 43 not converged, maximum delta is 0.000011542312634 Root 44 not converged, maximum delta is 0.000011886901923 Root 45 not converged, maximum delta is 0.000003400835032 Root 46 not converged, maximum delta is 0.000001048207960 Root 47 not converged, maximum delta is 0.000001133179752 Root 48 not converged, maximum delta is 0.000001047554571 Root 49 not converged, maximum delta is 0.000001085190216 Root 50 not converged, maximum delta is 0.000001083496094 Root 51 not converged, maximum delta is 0.000001134389806 Root 52 not converged, maximum delta is 0.000001045006283 Root 53 not converged, maximum delta is 0.000001136344670 Root 54 not converged, maximum delta is 0.000001114077415 Root 55 not converged, maximum delta is 0.000001036365571 Root 56 not converged, maximum delta is 0.000001059855024 Root 57 not converged, maximum delta is 0.000001083543971 Root 58 not converged, maximum delta is 0.000002876121034 Root 59 not converged, maximum delta is 0.000002508144902 Root 60 not converged, maximum delta is 0.000001067819017 Root 61 not converged, maximum delta is 0.000001128787534 Root 62 not converged, maximum delta is 0.000001031675952 Root 63 not converged, maximum delta is 0.000001041388565 Root 64 not converged, maximum delta is 0.000001038269670 Root 65 not converged, maximum delta is 0.000001127559240 Root 66 not converged, maximum delta is 0.000001091152431 Root 67 not converged, maximum delta is 0.000001159817262 Root 68 not converged, maximum delta is 0.000001214083884 Root 69 not converged, maximum delta is 0.000001100885833 Root 70 not converged, maximum delta is 0.000001073302005 Root 71 not converged, maximum delta is 0.000001171704495 Root 72 not converged, maximum delta is 0.000001078121513 Root 73 not converged, maximum delta is 0.000001081550498 Root 74 not converged, maximum delta is 0.000001514246531 Root 75 not converged, maximum delta is 0.000001957928092 Root 76 not converged, maximum delta is 0.000001311001694 Root 77 not converged, maximum delta is 0.000001074295023 Root 78 not converged, maximum delta is 0.000001357232720 Root 79 not converged, maximum delta is 0.000001022220285 Root 80 not converged, maximum delta is 0.000002918125599 Root 81 not converged, maximum delta is 0.000001096776374 Root 82 not converged, maximum delta is 0.000001627294589 Root 83 not converged, maximum delta is 0.000008387086904 Root 84 not converged, maximum delta is 0.000001403932582 Root 85 not converged, maximum delta is 0.000002098145997 Root 86 not converged, maximum delta is 0.000001067523173 Root 87 not converged, maximum delta is 0.000003617882180 Root 88 not converged, maximum delta is 0.000001312135328 Root 89 not converged, maximum delta is 0.000001687784202 Root 90 not converged, maximum delta is 0.000005244396383 Root 91 not converged, maximum delta is 0.000008641801078 Root 92 not converged, maximum delta is 0.000022575960632 Root 93 not converged, maximum delta is 0.000002820320733 Root 94 not converged, maximum delta is 0.000001057170145 Root 95 not converged, maximum delta is 0.000001040517575 Root 96 not converged, maximum delta is 0.000001076079664 Root 97 not converged, maximum delta is 0.000001589022973 Root 98 not converged, maximum delta is 0.000001057225624 Root 99 not converged, maximum delta is 0.000004472594525 Root 100 not converged, maximum delta is 0.000003324555513 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036782221 Change is -0.000000159175851 Root 2 : 0.879666641714301 Change is -0.000000166526931 Root 3 : 1.262067395618214 Change is -0.000000153423075 Root 4 : 1.278512339199213 Change is -0.000000146048808 Root 5 : 1.569823466205272 Change is -0.000000159926195 Root 6 : 2.397375241582175 Change is -0.000000157666050 Root 7 : 2.403170649052450 Change is -0.000000141248068 Root 8 : 2.459710147683890 Change is -0.000000150442868 Root 9 : 2.608493175445241 Change is -0.000000163703492 Root 10 : 2.623556267756380 Change is -0.000000166857464 Root 11 : 2.633418801381812 Change is -0.000000144222101 Root 12 : 2.633927845730668 Change is -0.000000134108909 Root 13 : 2.637215966497183 Change is -0.000000145375462 Root 14 : 2.958271942005846 Change is -0.000000142119711 Root 15 : 2.960623558354321 Change is -0.000000139675180 Root 16 : 3.073883791647945 Change is -0.000000156284424 Root 17 : 3.251797783511416 Change is -0.000000128426345 Root 18 : 3.252149562168145 Change is -0.000000134200392 Root 19 : 3.255018631635117 Change is -0.000000129682017 Root 20 : 3.273130179764966 Change is -0.000000158671994 Root 21 : 3.438756965406031 Change is -0.000000152457579 Root 22 : 3.589299492190217 Change is -0.000000143662797 Root 23 : 3.681235207134519 Change is -0.000000156669730 Root 24 : 3.710340585540043 Change is -0.000000153037151 Root 25 : 3.721139931003985 Change is -0.000000145947496 Root 26 : 3.766371688346760 Change is -0.000000148436630 Root 27 : 3.871945556769468 Change is -0.000000159535060 Root 28 : 4.032223870625120 Change is -0.000000149355400 Root 29 : 4.034585342591939 Change is -0.000000139597314 Root 30 : 4.070860265419194 Change is -0.000000149391036 Root 31 : 4.128345308369711 Change is -0.000000146179731 Root 32 : 4.232456783037287 Change is -0.000000165194130 Root 33 : 4.248704942349098 Change is -0.000000157440486 Root 34 : 4.263755327008345 Change is -0.000000139424553 Root 35 : 4.267283000317383 Change is -0.000000140276757 Root 36 : 4.289231551098017 Change is -0.000000156800541 Root 37 : 4.405490773151973 Change is -0.000000176230754 Root 38 : 4.410872264146992 Change is -0.000000165681527 Root 39 : 4.445526433549960 Change is -0.000000129042512 Root 40 : 4.452597458552288 Change is -0.000000131996746 Root 41 : 4.458655852368066 Change is -0.000000116659237 Root 42 : 4.460080490999992 Change is -0.000000161807954 Root 43 : 4.583445369683409 Change is -0.000000137864193 Root 44 : 4.584109276715495 Change is -0.000000128353678 Root 45 : 4.585808618873433 Change is -0.000000113403766 Root 46 : 4.665285004123139 Change is -0.000000145340068 Root 47 : 4.709828455848574 Change is -0.000000154634596 Root 48 : 4.740061714579825 Change is -0.000000162977218 Root 49 : 4.748756711729043 Change is -0.000000147905715 Root 50 : 4.753079741544628 Change is -0.000000152528475 Root 51 : 4.757651994228643 Change is -0.000000159062641 Root 52 : 4.769405186457505 Change is -0.000000148563577 Root 53 : 4.879728778213248 Change is -0.000000128838919 Root 54 : 4.902335538193347 Change is -0.000000149559471 Root 55 : 4.911685567563665 Change is -0.000000145918345 Root 56 : 4.934773813868579 Change is -0.000000161884430 Root 57 : 4.963679596492907 Change is -0.000000155696158 Root 58 : 5.013685935017508 Change is -0.000000143622998 Root 59 : 5.017720538303012 Change is -0.000000147761660 Root 60 : 5.027910550405618 Change is -0.000000156365259 Root 61 : 5.062451436318467 Change is -0.000000146379897 Root 62 : 5.068581365273979 Change is -0.000000141709450 Root 63 : 5.076537217668039 Change is -0.000000157783757 Root 64 : 5.189708357072227 Change is -0.000000152002362 Root 65 : 5.233433757449990 Change is -0.000000145845348 Root 66 : 5.263467944699400 Change is -0.000000142514594 Root 67 : 5.282734393771803 Change is -0.000000139135787 Root 68 : 5.325664036344643 Change is -0.000000147841419 Root 69 : 5.342385716078565 Change is -0.000000152386471 Root 70 : 5.483523703310427 Change is -0.000000168039681 Root 71 : 5.497186053693905 Change is -0.000000161186693 Root 72 : 5.532203214524239 Change is -0.000000152200052 Root 73 : 5.620806990829591 Change is -0.000000146547218 Root 74 : 5.638023644939341 Change is -0.000000151862995 Root 75 : 5.638830712066721 Change is -0.000000167069340 Root 76 : 5.667133682926488 Change is -0.000000146646670 Root 77 : 5.673955398137685 Change is -0.000000166559186 Root 78 : 5.739325519236813 Change is -0.000000162310346 Root 79 : 5.751893482198808 Change is -0.000000158793179 Root 80 : 5.763152292934221 Change is -0.000000167324789 Root 81 : 5.785709452601904 Change is -0.000000151541331 Root 82 : 5.790985491452261 Change is -0.000000146278733 Root 83 : 5.877651005423371 Change is -0.000000140198796 Root 84 : 5.890179045636770 Change is -0.000000147019429 Root 85 : 5.942656796917915 Change is -0.000000164608207 Root 86 : 5.950936219082128 Change is -0.000000158717745 Root 87 : 6.024200952666326 Change is -0.000000146161507 Root 88 : 6.025133619313227 Change is -0.000000127809017 Root 89 : 6.033354977014632 Change is -0.000000146293706 Root 90 : 6.065643354946543 Change is -0.000000149065982 Root 91 : 6.071852352607106 Change is -0.000000155208064 Root 92 : 6.107183987841134 Change is -0.000000062325109 Root 93 : 6.127041536306531 Change is -0.000000132652451 Root 94 : 6.130417191327047 Change is -0.000000138910006 Root 95 : 6.157081603704963 Change is -0.000000138952708 Root 96 : 6.159465483311011 Change is -0.000000142267253 Root 97 : 6.199331619477093 Change is -0.000000150819202 Root 98 : 6.219584310018386 Change is -0.000000142942317 Root 99 : 6.278337793697439 Change is -0.000000155480878 Root 100 : 6.297193686426933 Change is -0.000000129500416 Iteration 3 Dimension 314 NMult 4266 Root 1 not converged, maximum delta is 0.000001065499181 Root 2 not converged, maximum delta is 0.000001060388682 Root 3 not converged, maximum delta is 0.000001036792545 Root 4 not converged, maximum delta is 0.000001058642937 Root 5 not converged, maximum delta is 0.000001068797058 Root 6 not converged, maximum delta is 0.000001076455259 Root 7 not converged, maximum delta is 0.000001030417516 Root 8 not converged, maximum delta is 0.000001079883648 Root 9 not converged, maximum delta is 0.000001052321776 Root 10 not converged, maximum delta is 0.000001035241045 Root 11 not converged, maximum delta is 0.000001026751989 Root 12 not converged, maximum delta is 0.000001037173638 Root 13 not converged, maximum delta is 0.000001031150956 Root 14 not converged, maximum delta is 0.000001034342210 Root 15 not converged, maximum delta is 0.000001037141546 Root 16 not converged, maximum delta is 0.000001045733114 Root 17 not converged, maximum delta is 0.000001028454469 Root 18 not converged, maximum delta is 0.000001032401053 Root 19 not converged, maximum delta is 0.000001025917510 Root 20 not converged, maximum delta is 0.000001026747309 Root 21 not converged, maximum delta is 0.000001031115535 Root 22 not converged, maximum delta is 0.000001074798526 Root 23 not converged, maximum delta is 0.000001056437948 Root 24 not converged, maximum delta is 0.000001035686578 Root 25 not converged, maximum delta is 0.000001053435494 Root 26 not converged, maximum delta is 0.000001034177459 Root 27 not converged, maximum delta is 0.000001052015358 Root 28 not converged, maximum delta is 0.000001039096788 Root 29 not converged, maximum delta is 0.000001077024909 Root 30 not converged, maximum delta is 0.000001040175785 Root 31 not converged, maximum delta is 0.000001068759900 Root 32 not converged, maximum delta is 0.000001060311122 Root 33 not converged, maximum delta is 0.000001034993525 Root 34 not converged, maximum delta is 0.000001023833684 Root 35 not converged, maximum delta is 0.000001044122722 Root 36 not converged, maximum delta is 0.000001027894190 Root 37 not converged, maximum delta is 0.000001063316157 Root 38 not converged, maximum delta is 0.000001036245166 Root 39 not converged, maximum delta is 0.000022408768259 Root 40 not converged, maximum delta is 0.000001212965445 Root 41 not converged, maximum delta is 0.000001026609550 Root 42 not converged, maximum delta is 0.000001155515117 Root 43 not converged, maximum delta is 0.000001022434353 Root 44 not converged, maximum delta is 0.000001026461505 Root 45 not converged, maximum delta is 0.000001030438200 Root 46 not converged, maximum delta is 0.000001037367352 Root 47 not converged, maximum delta is 0.000001058570246 Root 48 not converged, maximum delta is 0.000001035611811 Root 49 not converged, maximum delta is 0.000001035907637 Root 50 not converged, maximum delta is 0.000001084500029 Root 51 not converged, maximum delta is 0.000001084718605 Root 52 not converged, maximum delta is 0.000001048120452 Root 53 not converged, maximum delta is 0.000001048609610 Root 54 not converged, maximum delta is 0.000001092728732 Root 55 not converged, maximum delta is 0.000001036363374 Root 56 not converged, maximum delta is 0.000001040378544 Root 57 not converged, maximum delta is 0.000001061959290 Root 58 not converged, maximum delta is 0.000001042514842 Root 59 not converged, maximum delta is 0.000001058346405 Root 60 not converged, maximum delta is 0.000001047053055 Root 61 not converged, maximum delta is 0.000001034706187 Root 62 not converged, maximum delta is 0.000001031102942 Root 63 not converged, maximum delta is 0.000001041386816 Root 64 not converged, maximum delta is 0.000001041302620 Root 65 not converged, maximum delta is 0.000001051147101 Root 66 not converged, maximum delta is 0.000001049754508 Root 67 not converged, maximum delta is 0.000001133608009 Root 68 not converged, maximum delta is 0.000001623960737 Root 69 not converged, maximum delta is 0.000001687477878 Root 70 not converged, maximum delta is 0.000001054158473 Root 71 not converged, maximum delta is 0.000001318596529 Root 72 not converged, maximum delta is 0.000001055665764 Root 73 not converged, maximum delta is 0.000001039934566 Root 74 not converged, maximum delta is 0.000001093120740 Root 75 not converged, maximum delta is 0.000001072588165 Root 76 not converged, maximum delta is 0.000001092964694 Root 77 not converged, maximum delta is 0.000001056176010 Root 78 not converged, maximum delta is 0.000001125373517 Root 79 not converged, maximum delta is 0.000001022220224 Root 80 not converged, maximum delta is 0.000002390509336 Root 81 not converged, maximum delta is 0.000001036659763 Root 82 not converged, maximum delta is 0.000001836627606 Root 83 not converged, maximum delta is 0.000008491319782 Root 84 not converged, maximum delta is 0.000001029492501 Root 85 not converged, maximum delta is 0.000001057802267 Root 86 not converged, maximum delta is 0.000001046905174 Root 87 not converged, maximum delta is 0.000003366043535 Root 88 not converged, maximum delta is 0.000001042818888 Root 89 not converged, maximum delta is 0.000001848496627 Root 90 not converged, maximum delta is 0.000004707631651 Root 91 not converged, maximum delta is 0.000007826683010 Root 92 not converged, maximum delta is 0.000023648871256 Root 93 not converged, maximum delta is 0.000001499376892 Root 94 not converged, maximum delta is 0.000001054062615 Root 95 not converged, maximum delta is 0.000001037236837 Root 96 not converged, maximum delta is 0.000001021279606 Root 97 not converged, maximum delta is 0.000001370424138 Root 98 not converged, maximum delta is 0.000001050792046 Root 99 not converged, maximum delta is 0.000002461885045 Root 100 not converged, maximum delta is 0.000004530939562 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036449335 Change is -0.000000000332885 Root 2 : 0.879666641321146 Change is -0.000000000393155 Root 3 : 1.262067395232528 Change is -0.000000000385686 Root 4 : 1.278512338778253 Change is -0.000000000420960 Root 5 : 1.569823465773121 Change is -0.000000000432151 Root 6 : 2.397375241228548 Change is -0.000000000353627 Root 7 : 2.403170648704648 Change is -0.000000000347801 Root 8 : 2.459710147118330 Change is -0.000000000565561 Root 9 : 2.608493175114561 Change is -0.000000000330680 Root 10 : 2.623556267396950 Change is -0.000000000359431 Root 11 : 2.633418801113411 Change is -0.000000000268401 Root 12 : 2.633927845509608 Change is -0.000000000221060 Root 13 : 2.637215966235293 Change is -0.000000000261889 Root 14 : 2.958271941749559 Change is -0.000000000256286 Root 15 : 2.960623558017848 Change is -0.000000000336473 Root 16 : 3.073883791279548 Change is -0.000000000368397 Root 17 : 3.251797783356030 Change is -0.000000000155386 Root 18 : 3.252149561941192 Change is -0.000000000226953 Root 19 : 3.255018631378697 Change is -0.000000000256420 Root 20 : 3.273130179434181 Change is -0.000000000330784 Root 21 : 3.438756965094218 Change is -0.000000000311812 Root 22 : 3.589299491630759 Change is -0.000000000559458 Root 23 : 3.681235206665058 Change is -0.000000000469461 Root 24 : 3.710340585103323 Change is -0.000000000436720 Root 25 : 3.721139930650767 Change is -0.000000000353218 Root 26 : 3.766371687927756 Change is -0.000000000419004 Root 27 : 3.871945556384847 Change is -0.000000000384621 Root 28 : 4.032223870297815 Change is -0.000000000327304 Root 29 : 4.034585342288568 Change is -0.000000000303371 Root 30 : 4.070860264933970 Change is -0.000000000485223 Root 31 : 4.128345307895523 Change is -0.000000000474188 Root 32 : 4.232456782742116 Change is -0.000000000295171 Root 33 : 4.248704941996253 Change is -0.000000000352846 Root 34 : 4.263755326777716 Change is -0.000000000230629 Root 35 : 4.267283000066651 Change is -0.000000000250732 Root 36 : 4.289231550740979 Change is -0.000000000357038 Root 37 : 4.405490772659044 Change is -0.000000000492929 Root 38 : 4.410872263781206 Change is -0.000000000365786 Root 39 : 4.445526417534843 Change is -0.000000016015117 Root 40 : 4.452597458429229 Change is -0.000000000123060 Root 41 : 4.458655852173200 Change is -0.000000000194866 Root 42 : 4.460080490571039 Change is -0.000000000428953 Root 43 : 4.583445369511142 Change is -0.000000000172267 Root 44 : 4.584109276522147 Change is -0.000000000193348 Root 45 : 4.585808618694849 Change is -0.000000000178584 Root 46 : 4.665285003713975 Change is -0.000000000409164 Root 47 : 4.709828455442038 Change is -0.000000000406536 Root 48 : 4.740061714203602 Change is -0.000000000376223 Root 49 : 4.748756711354766 Change is -0.000000000374277 Root 50 : 4.753079741138824 Change is -0.000000000405804 Root 51 : 4.757651993885135 Change is -0.000000000343507 Root 52 : 4.769405186023338 Change is -0.000000000434168 Root 53 : 4.879728777672261 Change is -0.000000000540987 Root 54 : 4.902335537560142 Change is -0.000000000633205 Root 55 : 4.911685567192863 Change is -0.000000000370802 Root 56 : 4.934773813437620 Change is -0.000000000430958 Root 57 : 4.963679596083741 Change is -0.000000000409165 Root 58 : 5.013685934638589 Change is -0.000000000378918 Root 59 : 5.017720537909549 Change is -0.000000000393463 Root 60 : 5.027910550049238 Change is -0.000000000356380 Root 61 : 5.062451436034490 Change is -0.000000000283978 Root 62 : 5.068581364987637 Change is -0.000000000286342 Root 63 : 5.076537217263542 Change is -0.000000000404496 Root 64 : 5.189708356709029 Change is -0.000000000363198 Root 65 : 5.233433756879507 Change is -0.000000000570482 Root 66 : 5.263467944285241 Change is -0.000000000414159 Root 67 : 5.282734393299187 Change is -0.000000000472617 Root 68 : 5.325664035960195 Change is -0.000000000384448 Root 69 : 5.342385715649605 Change is -0.000000000428960 Root 70 : 5.483523702881173 Change is -0.000000000429254 Root 71 : 5.497186053177707 Change is -0.000000000516197 Root 72 : 5.532203214138191 Change is -0.000000000386048 Root 73 : 5.620806990498960 Change is -0.000000000330630 Root 74 : 5.638023644619975 Change is -0.000000000319366 Root 75 : 5.638830711572017 Change is -0.000000000494704 Root 76 : 5.667133682495876 Change is -0.000000000430612 Root 77 : 5.673955397748970 Change is -0.000000000388715 Root 78 : 5.739325518572022 Change is -0.000000000664790 Root 79 : 5.751893481827207 Change is -0.000000000371600 Root 80 : 5.763152291019427 Change is -0.000000001914794 Root 81 : 5.785709452229506 Change is -0.000000000372398 Root 82 : 5.790985490728239 Change is -0.000000000724022 Root 83 : 5.877650989918260 Change is -0.000000015505112 Root 84 : 5.890179045300010 Change is -0.000000000336760 Root 85 : 5.942656796819417 Change is -0.000000000098498 Root 86 : 5.950936218642520 Change is -0.000000000439608 Root 87 : 6.024200952193371 Change is -0.000000000472955 Root 88 : 6.025133619031375 Change is -0.000000000281852 Root 89 : 6.033354976669552 Change is -0.000000000345080 Root 90 : 6.065643353923569 Change is -0.000000001022974 Root 91 : 6.071852350635704 Change is -0.000000001971402 Root 92 : 6.107183890690815 Change is -0.000000097150319 Root 93 : 6.127041536148075 Change is -0.000000000158455 Root 94 : 6.130417191011401 Change is -0.000000000315647 Root 95 : 6.157081603416135 Change is -0.000000000288829 Root 96 : 6.159465483026179 Change is -0.000000000284832 Root 97 : 6.199331619263136 Change is -0.000000000213957 Root 98 : 6.219584309733339 Change is -0.000000000285047 Root 99 : 6.278337793422431 Change is -0.000000000275008 Root 100 : 6.297193685830669 Change is -0.000000000596264 Iteration 4 Dimension 414 NMult 4366 Root 1 not converged, maximum delta is 0.000001006525267 Root 2 not converged, maximum delta is 0.000001000809636 Root 3 not converged, maximum delta is 0.000001009221973 Root 4 not converged, maximum delta is 0.000001031402650 Root 5 not converged, maximum delta is 0.000001016922981 Root 6 not converged, maximum delta is 0.000001006299405 Root 7 not converged, maximum delta is 0.000001023478350 Root 8 not converged, maximum delta is 0.000001030371157 Root 9 not converged, maximum delta is 0.000001017003608 Root 10 not converged, maximum delta is 0.000001010900510 Root 11 not converged, maximum delta is 0.000001000066467 Root 12 not converged, maximum delta is 0.000001000100505 Root 13 not converged, maximum delta is 0.000001000163061 Root 14 not converged, maximum delta is 0.000001006573091 Root 15 not converged, maximum delta is 0.000001010666190 Root 16 not converged, maximum delta is 0.000001014406487 Root 17 not converged, maximum delta is 0.000001000209836 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001004096838 Root 20 not converged, maximum delta is 0.000001009358246 Root 21 not converged, maximum delta is 0.000001000049908 Root 22 not converged, maximum delta is 0.000001004143690 Root 23 not converged, maximum delta is 0.000001010105187 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000244032 Root 26 has converged. Root 27 not converged, maximum delta is 0.000001005854695 Root 28 not converged, maximum delta is 0.000001011351364 Root 29 not converged, maximum delta is 0.000001014453404 Root 30 not converged, maximum delta is 0.000001025723634 Root 31 not converged, maximum delta is 0.000001009315723 Root 32 not converged, maximum delta is 0.000001669050626 Root 33 not converged, maximum delta is 0.000001032032477 Root 34 not converged, maximum delta is 0.000001008565462 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001007122413 Root 37 not converged, maximum delta is 0.000001000550555 Root 38 not converged, maximum delta is 0.000001015107834 Root 39 not converged, maximum delta is 0.000001024480688 Root 40 not converged, maximum delta is 0.000001834477931 Root 41 not converged, maximum delta is 0.000001009656159 Root 42 not converged, maximum delta is 0.000001012187109 Root 43 has converged. Root 44 not converged, maximum delta is 0.000001013495890 Root 45 not converged, maximum delta is 0.000001018269929 Root 46 not converged, maximum delta is 0.000001017282137 Root 47 not converged, maximum delta is 0.000001019688078 Root 48 not converged, maximum delta is 0.000001024392701 Root 49 not converged, maximum delta is 0.000001018803760 Root 50 not converged, maximum delta is 0.000001015837292 Root 51 not converged, maximum delta is 0.000001012063488 Root 52 not converged, maximum delta is 0.000001006772578 Root 53 not converged, maximum delta is 0.000001064591035 Root 54 not converged, maximum delta is 0.000001029191361 Root 55 not converged, maximum delta is 0.000001010038008 Root 56 not converged, maximum delta is 0.000001000659280 Root 57 not converged, maximum delta is 0.000001012314713 Root 58 not converged, maximum delta is 0.000001028177813 Root 59 not converged, maximum delta is 0.000001001821908 Root 60 not converged, maximum delta is 0.000001015119165 Root 61 not converged, maximum delta is 0.000001000195168 Root 62 not converged, maximum delta is 0.000001006638534 Root 63 not converged, maximum delta is 0.000001000188071 Root 64 not converged, maximum delta is 0.000001018160944 Root 65 not converged, maximum delta is 0.000001025461546 Root 66 not converged, maximum delta is 0.000001002280469 Root 67 not converged, maximum delta is 0.000001011603201 Root 68 not converged, maximum delta is 0.000001040058156 Root 69 not converged, maximum delta is 0.000001110946303 Root 70 not converged, maximum delta is 0.000001015548353 Root 71 not converged, maximum delta is 0.000001010837342 Root 72 not converged, maximum delta is 0.000001011295838 Root 73 not converged, maximum delta is 0.000001012828317 Root 74 not converged, maximum delta is 0.000001034789176 Root 75 not converged, maximum delta is 0.000001030926909 Root 76 not converged, maximum delta is 0.000001005760988 Root 77 not converged, maximum delta is 0.000001024655353 Root 78 not converged, maximum delta is 0.000001016901843 Root 79 not converged, maximum delta is 0.000001001000099 Root 80 not converged, maximum delta is 0.000001038670343 Root 81 not converged, maximum delta is 0.000001000797184 Root 82 not converged, maximum delta is 0.000001027366388 Root 83 not converged, maximum delta is 0.000001031629319 Root 84 not converged, maximum delta is 0.000001009618338 Root 85 not converged, maximum delta is 0.000001033083881 Root 86 not converged, maximum delta is 0.000001009597961 Root 87 not converged, maximum delta is 0.000001019678708 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001025744406 Root 90 not converged, maximum delta is 0.000001663669985 Root 91 not converged, maximum delta is 0.000001064494283 Root 92 not converged, maximum delta is 0.000001030020610 Root 93 not converged, maximum delta is 0.000001045464968 Root 94 not converged, maximum delta is 0.000001006287407 Root 95 not converged, maximum delta is 0.000001011718612 Root 96 not converged, maximum delta is 0.000001011881464 Root 97 not converged, maximum delta is 0.000002368374795 Root 98 not converged, maximum delta is 0.000001014850527 Root 99 not converged, maximum delta is 0.000003668901621 Root 100 not converged, maximum delta is 0.000008997676709 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441318 Change is -0.000000000008018 Root 2 : 0.879666641310202 Change is -0.000000000010944 Root 3 : 1.262067395222386 Change is -0.000000000010141 Root 4 : 1.278512338765482 Change is -0.000000000012771 Root 5 : 1.569823465762567 Change is -0.000000000010554 Root 6 : 2.397375241219196 Change is -0.000000000009352 Root 7 : 2.403170648693231 Change is -0.000000000011417 Root 8 : 2.459710147099857 Change is -0.000000000018472 Root 9 : 2.608493175104617 Change is -0.000000000009944 Root 10 : 2.623556267387074 Change is -0.000000000009876 Root 11 : 2.633418801106044 Change is -0.000000000007366 Root 12 : 2.633927845502779 Change is -0.000000000006828 Root 13 : 2.637215966226369 Change is -0.000000000008925 Root 14 : 2.958271941741737 Change is -0.000000000007822 Root 15 : 2.960623558004283 Change is -0.000000000013565 Root 16 : 3.073883791267628 Change is -0.000000000011920 Root 17 : 3.251797783351081 Change is -0.000000000004949 Root 18 : 3.252149561935633 Change is -0.000000000005559 Root 19 : 3.255018631371795 Change is -0.000000000006902 Root 20 : 3.273130179423835 Change is -0.000000000010346 Root 21 : 3.438756965084609 Change is -0.000000000009609 Root 22 : 3.589299491605247 Change is -0.000000000025512 Root 23 : 3.681235206649903 Change is -0.000000000015155 Root 24 : 3.710340585089808 Change is -0.000000000013515 Root 25 : 3.721139930640297 Change is -0.000000000010470 Root 26 : 3.766371687913975 Change is -0.000000000013782 Root 27 : 3.871945556371289 Change is -0.000000000013558 Root 28 : 4.032223870286557 Change is -0.000000000011259 Root 29 : 4.034585342276578 Change is -0.000000000011991 Root 30 : 4.070860264914479 Change is -0.000000000019491 Root 31 : 4.128345307869545 Change is -0.000000000025977 Root 32 : 4.232456782532526 Change is -0.000000000209590 Root 33 : 4.248704941953021 Change is -0.000000000043232 Root 34 : 4.263755326765423 Change is -0.000000000012293 Root 35 : 4.267283000055969 Change is -0.000000000010683 Root 36 : 4.289231550727922 Change is -0.000000000013056 Root 37 : 4.405490772643185 Change is -0.000000000015858 Root 38 : 4.410872263769154 Change is -0.000000000012052 Root 39 : 4.445526417333202 Change is -0.000000000201641 Root 40 : 4.452597458318822 Change is -0.000000000110407 Root 41 : 4.458655852159850 Change is -0.000000000013349 Root 42 : 4.460080490556783 Change is -0.000000000014256 Root 43 : 4.583445369505311 Change is -0.000000000005831 Root 44 : 4.584109276514914 Change is -0.000000000007233 Root 45 : 4.585808618688060 Change is -0.000000000006790 Root 46 : 4.665285003697806 Change is -0.000000000016169 Root 47 : 4.709828455427388 Change is -0.000000000014649 Root 48 : 4.740061714189833 Change is -0.000000000013769 Root 49 : 4.748756711338443 Change is -0.000000000016323 Root 50 : 4.753079741124769 Change is -0.000000000014055 Root 51 : 4.757651993870587 Change is -0.000000000014549 Root 52 : 4.769405186005418 Change is -0.000000000017919 Root 53 : 4.879728777643898 Change is -0.000000000028363 Root 54 : 4.902335537529544 Change is -0.000000000030597 Root 55 : 4.911685567178691 Change is -0.000000000014172 Root 56 : 4.934773813420730 Change is -0.000000000016891 Root 57 : 4.963679596066316 Change is -0.000000000017426 Root 58 : 5.013685934621456 Change is -0.000000000017134 Root 59 : 5.017720537894022 Change is -0.000000000015528 Root 60 : 5.027910550036146 Change is -0.000000000013093 Root 61 : 5.062451436024014 Change is -0.000000000010475 Root 62 : 5.068581364977375 Change is -0.000000000010263 Root 63 : 5.076537217247748 Change is -0.000000000015795 Root 64 : 5.189708356695037 Change is -0.000000000013992 Root 65 : 5.233433756855336 Change is -0.000000000024171 Root 66 : 5.263467944269380 Change is -0.000000000015860 Root 67 : 5.282734393279215 Change is -0.000000000019972 Root 68 : 5.325664035938050 Change is -0.000000000022146 Root 69 : 5.342385715622626 Change is -0.000000000026979 Root 70 : 5.483523702861436 Change is -0.000000000019737 Root 71 : 5.497186053151757 Change is -0.000000000025950 Root 72 : 5.532203214120092 Change is -0.000000000018098 Root 73 : 5.620806990488893 Change is -0.000000000010068 Root 74 : 5.638023644605064 Change is -0.000000000014911 Root 75 : 5.638830711546843 Change is -0.000000000025173 Root 76 : 5.667133682472808 Change is -0.000000000023069 Root 77 : 5.673955397734374 Change is -0.000000000014596 Root 78 : 5.739325518534045 Change is -0.000000000037977 Root 79 : 5.751893481809000 Change is -0.000000000018208 Root 80 : 5.763152290848200 Change is -0.000000000171227 Root 81 : 5.785709452209689 Change is -0.000000000019817 Root 82 : 5.790985490546940 Change is -0.000000000181299 Root 83 : 5.877650989574141 Change is -0.000000000344119 Root 84 : 5.890179045233426 Change is -0.000000000066584 Root 85 : 5.942656796780952 Change is -0.000000000038465 Root 86 : 5.950936218618597 Change is -0.000000000023922 Root 87 : 6.024200952139694 Change is -0.000000000053677 Root 88 : 6.025133619013377 Change is -0.000000000017998 Root 89 : 6.033354976626888 Change is -0.000000000042664 Root 90 : 6.065643353688662 Change is -0.000000000234908 Root 91 : 6.071852350215553 Change is -0.000000000420151 Root 92 : 6.107183890580489 Change is -0.000000000110326 Root 93 : 6.127041535861118 Change is -0.000000000286957 Root 94 : 6.130417190951900 Change is -0.000000000059500 Root 95 : 6.157081603399826 Change is -0.000000000016308 Root 96 : 6.159465482990162 Change is -0.000000000036017 Root 97 : 6.199331619145581 Change is -0.000000000117554 Root 98 : 6.219584309721182 Change is -0.000000000012157 Root 99 : 6.278337793135522 Change is -0.000000000286909 Root 100 : 6.297193685232994 Change is -0.000000000597675 Iteration 5 Dimension 508 NMult 4460 Root 1 not converged, maximum delta is 0.000001007231923 Root 2 not converged, maximum delta is 0.000001000026261 Root 3 not converged, maximum delta is 0.000001003981817 Root 4 not converged, maximum delta is 0.000001000012621 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000335052 Root 8 not converged, maximum delta is 0.000001010087557 Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000658219 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000355129 Root 16 not converged, maximum delta is 0.000001000905979 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000425177 Root 19 not converged, maximum delta is 0.000001000067880 Root 20 not converged, maximum delta is 0.000001000306763 Root 21 not converged, maximum delta is 0.000001000275255 Root 22 not converged, maximum delta is 0.000001006803733 Root 23 not converged, maximum delta is 0.000001001037758 Root 24 not converged, maximum delta is 0.000001000386618 Root 25 not converged, maximum delta is 0.000001000113026 Root 26 not converged, maximum delta is 0.000001000007490 Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000472214 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001873842 Root 31 not converged, maximum delta is 0.000001003536569 Root 32 not converged, maximum delta is 0.000001018722562 Root 33 not converged, maximum delta is 0.000001010406862 Root 34 not converged, maximum delta is 0.000001012216231 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000530665 Root 37 not converged, maximum delta is 0.000001006932533 Root 38 not converged, maximum delta is 0.000001005774720 Root 39 not converged, maximum delta is 0.000001013629379 Root 40 not converged, maximum delta is 0.000001012941853 Root 41 not converged, maximum delta is 0.000001008726963 Root 42 not converged, maximum delta is 0.000001000081574 Root 43 not converged, maximum delta is 0.000001000035943 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000286890 Root 46 not converged, maximum delta is 0.000001000378760 Root 47 not converged, maximum delta is 0.000001004878164 Root 48 not converged, maximum delta is 0.000001000174579 Root 49 not converged, maximum delta is 0.000001007226207 Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000103721 Root 53 not converged, maximum delta is 0.000001000119817 Root 54 not converged, maximum delta is 0.000001000298060 Root 55 not converged, maximum delta is 0.000001003366494 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001006550312 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000046544 Root 60 not converged, maximum delta is 0.000001000699265 Root 61 not converged, maximum delta is 0.000001005847933 Root 62 not converged, maximum delta is 0.000001000093545 Root 63 not converged, maximum delta is 0.000001000232074 Root 64 not converged, maximum delta is 0.000001006946084 Root 65 not converged, maximum delta is 0.000001000324437 Root 66 not converged, maximum delta is 0.000001000971103 Root 67 not converged, maximum delta is 0.000001000745745 Root 68 not converged, maximum delta is 0.000001000076374 Root 69 has converged. Root 70 not converged, maximum delta is 0.000001002574511 Root 71 not converged, maximum delta is 0.000001000463585 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001001674940 Root 74 not converged, maximum delta is 0.000001002316764 Root 75 not converged, maximum delta is 0.000001001285873 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000630321 Root 80 not converged, maximum delta is 0.000001002068896 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000356116 Root 83 not converged, maximum delta is 0.000001014772132 Root 84 not converged, maximum delta is 0.000001021259273 Root 85 not converged, maximum delta is 0.000001017076872 Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000314086 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001018866236 Root 91 not converged, maximum delta is 0.000001007737173 Root 92 not converged, maximum delta is 0.000001027683555 Root 93 not converged, maximum delta is 0.000001005022243 Root 94 not converged, maximum delta is 0.000001005155195 Root 95 has converged. Root 96 not converged, maximum delta is 0.000001001412475 Root 97 not converged, maximum delta is 0.000001908969327 Root 98 not converged, maximum delta is 0.000001000197205 Root 99 not converged, maximum delta is 0.000001249956450 Root 100 not converged, maximum delta is 0.000014546443983 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439714 Change is -0.000000000001604 Root 2 : 0.879666641308166 Change is -0.000000000002036 Root 3 : 1.262067395220645 Change is -0.000000000001741 Root 4 : 1.278512338763261 Change is -0.000000000002220 Root 5 : 1.569823465760342 Change is -0.000000000002225 Root 6 : 2.397375241217214 Change is -0.000000000001983 Root 7 : 2.403170648690625 Change is -0.000000000002606 Root 8 : 2.459710147097051 Change is -0.000000000002807 Root 9 : 2.608493175102903 Change is -0.000000000001714 Root 10 : 2.623556267385601 Change is -0.000000000001474 Root 11 : 2.633418801104677 Change is -0.000000000001368 Root 12 : 2.633927845501654 Change is -0.000000000001125 Root 13 : 2.637215966224740 Change is -0.000000000001629 Root 14 : 2.958271941740103 Change is -0.000000000001634 Root 15 : 2.960623558001855 Change is -0.000000000002428 Root 16 : 3.073883791265334 Change is -0.000000000002295 Root 17 : 3.251797783350081 Change is -0.000000000001000 Root 18 : 3.252149561935368 Change is -0.000000000000265 Root 19 : 3.255018631370544 Change is -0.000000000001251 Root 20 : 3.273130179421619 Change is -0.000000000002216 Root 21 : 3.438756965082970 Change is -0.000000000001639 Root 22 : 3.589299491601232 Change is -0.000000000004015 Root 23 : 3.681235206646892 Change is -0.000000000003011 Root 24 : 3.710340585089388 Change is -0.000000000000420 Root 25 : 3.721139930638190 Change is -0.000000000002107 Root 26 : 3.766371687913495 Change is -0.000000000000479 Root 27 : 3.871945556368499 Change is -0.000000000002790 Root 28 : 4.032223870284569 Change is -0.000000000001988 Root 29 : 4.034585342274542 Change is -0.000000000002035 Root 30 : 4.070860264910816 Change is -0.000000000003664 Root 31 : 4.128345307864850 Change is -0.000000000004695 Root 32 : 4.232456782417251 Change is -0.000000000115275 Root 33 : 4.248704941940822 Change is -0.000000000012199 Root 34 : 4.263755326762747 Change is -0.000000000002676 Root 35 : 4.267283000055293 Change is -0.000000000000676 Root 36 : 4.289231550725254 Change is -0.000000000002668 Root 37 : 4.405490772639869 Change is -0.000000000003317 Root 38 : 4.410872263766790 Change is -0.000000000002364 Root 39 : 4.445526417294508 Change is -0.000000000038694 Root 40 : 4.452597458299467 Change is -0.000000000019355 Root 41 : 4.458655852157112 Change is -0.000000000002739 Root 42 : 4.460080490554096 Change is -0.000000000002686 Root 43 : 4.583445369505019 Change is -0.000000000000292 Root 44 : 4.584109276513472 Change is -0.000000000001441 Root 45 : 4.585808618686403 Change is -0.000000000001657 Root 46 : 4.665285003694676 Change is -0.000000000003130 Root 47 : 4.709828455424524 Change is -0.000000000002865 Root 48 : 4.740061714187140 Change is -0.000000000002693 Root 49 : 4.748756711335491 Change is -0.000000000002952 Root 50 : 4.753079741122412 Change is -0.000000000002357 Root 51 : 4.757651993867473 Change is -0.000000000003114 Root 52 : 4.769405186001813 Change is -0.000000000003606 Root 53 : 4.879728777638605 Change is -0.000000000005293 Root 54 : 4.902335537524214 Change is -0.000000000005330 Root 55 : 4.911685567175573 Change is -0.000000000003118 Root 56 : 4.934773813417594 Change is -0.000000000003136 Root 57 : 4.963679596062628 Change is -0.000000000003689 Root 58 : 5.013685934618692 Change is -0.000000000002764 Root 59 : 5.017720537891182 Change is -0.000000000002839 Root 60 : 5.027910550033437 Change is -0.000000000002709 Root 61 : 5.062451436021798 Change is -0.000000000002216 Root 62 : 5.068581364974915 Change is -0.000000000002459 Root 63 : 5.076537217245394 Change is -0.000000000002353 Root 64 : 5.189708356691702 Change is -0.000000000003335 Root 65 : 5.233433756850138 Change is -0.000000000005199 Root 66 : 5.263467944266159 Change is -0.000000000003222 Root 67 : 5.282734393275483 Change is -0.000000000003732 Root 68 : 5.325664035933875 Change is -0.000000000004174 Root 69 : 5.342385715617230 Change is -0.000000000005396 Root 70 : 5.483523702856970 Change is -0.000000000004466 Root 71 : 5.497186053147542 Change is -0.000000000004214 Root 72 : 5.532203214114954 Change is -0.000000000005138 Root 73 : 5.620806990487562 Change is -0.000000000001330 Root 74 : 5.638023644597859 Change is -0.000000000007204 Root 75 : 5.638830711540114 Change is -0.000000000006729 Root 76 : 5.667133682467281 Change is -0.000000000005526 Root 77 : 5.673955397731117 Change is -0.000000000003257 Root 78 : 5.739325518527536 Change is -0.000000000006509 Root 79 : 5.751893481805400 Change is -0.000000000003600 Root 80 : 5.763152290837527 Change is -0.000000000010673 Root 81 : 5.785709452206665 Change is -0.000000000003024 Root 82 : 5.790985490536059 Change is -0.000000000010880 Root 83 : 5.877650989481958 Change is -0.000000000092183 Root 84 : 5.890179045152991 Change is -0.000000000080435 Root 85 : 5.942656796736551 Change is -0.000000000044401 Root 86 : 5.950936218614662 Change is -0.000000000003936 Root 87 : 6.024200952133212 Change is -0.000000000006482 Root 88 : 6.025133619012869 Change is -0.000000000000508 Root 89 : 6.033354976622666 Change is -0.000000000004222 Root 90 : 6.065643353652325 Change is -0.000000000036337 Root 91 : 6.071852350160375 Change is -0.000000000055178 Root 92 : 6.107183890279490 Change is -0.000000000300999 Root 93 : 6.127041535824509 Change is -0.000000000036609 Root 94 : 6.130417190935083 Change is -0.000000000016818 Root 95 : 6.157081603396562 Change is -0.000000000003264 Root 96 : 6.159465482982630 Change is -0.000000000007532 Root 97 : 6.199331619007105 Change is -0.000000000138476 Root 98 : 6.219584309718193 Change is -0.000000000002990 Root 99 : 6.278337792715990 Change is -0.000000000419532 Root 100 : 6.297193684517871 Change is -0.000000000715123 Iteration 6 Dimension 582 NMult 4534 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000962969 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000259517 Root 8 not converged, maximum delta is 0.000001000525714 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000356722 Root 11 not converged, maximum delta is 0.000001000244635 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000167869 Root 15 not converged, maximum delta is 0.000001000385571 Root 16 not converged, maximum delta is 0.000001000444322 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000326367 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000012380 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000460186 Root 31 not converged, maximum delta is 0.000001008596028 Root 32 not converged, maximum delta is 0.000001015196484 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000530615 Root 37 not converged, maximum delta is 0.000001000016855 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001003793474 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000040664 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001006463023 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000219228 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000153089 Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001006037216 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001005511006 Root 66 not converged, maximum delta is 0.000001008360043 Root 67 not converged, maximum delta is 0.000001000077941 Root 68 not converged, maximum delta is 0.000001000305284 Root 69 not converged, maximum delta is 0.000001000430353 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001009626154 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000480327 Root 74 not converged, maximum delta is 0.000001000356159 Root 75 not converged, maximum delta is 0.000001001204266 Root 76 not converged, maximum delta is 0.000001000150534 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000072389 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001001300584 Root 83 not converged, maximum delta is 0.000001011919310 Root 84 not converged, maximum delta is 0.000001022531811 Root 85 not converged, maximum delta is 0.000001007971293 Root 86 not converged, maximum delta is 0.000001000213631 Root 87 not converged, maximum delta is 0.000001000814043 Root 88 not converged, maximum delta is 0.000001000140698 Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002179612 Root 91 not converged, maximum delta is 0.000001004308644 Root 92 not converged, maximum delta is 0.000001014814816 Root 93 not converged, maximum delta is 0.000001001729897 Root 94 not converged, maximum delta is 0.000001000201589 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001020642126 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001536323394 Root 100 not converged, maximum delta is 0.000013073992410 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439075 Change is -0.000000000000639 Root 2 : 0.879666641307369 Change is -0.000000000000797 Root 3 : 1.262067395219867 Change is -0.000000000000778 Root 4 : 1.278512338762549 Change is -0.000000000000713 Root 5 : 1.569823465759956 Change is -0.000000000000386 Root 6 : 2.397375241217288 Change is 0.000000000000074 Root 7 : 2.403170648689485 Change is -0.000000000001140 Root 8 : 2.459710147096203 Change is -0.000000000000848 Root 9 : 2.608493175102790 Change is -0.000000000000114 Root 10 : 2.623556267385306 Change is -0.000000000000295 Root 11 : 2.633418801104121 Change is -0.000000000000556 Root 12 : 2.633927845501503 Change is -0.000000000000151 Root 13 : 2.637215966224429 Change is -0.000000000000311 Root 14 : 2.958271941740080 Change is -0.000000000000023 Root 15 : 2.960623558001094 Change is -0.000000000000761 Root 16 : 3.073883791264314 Change is -0.000000000001019 Root 17 : 3.251797783349854 Change is -0.000000000000227 Root 18 : 3.252149561934287 Change is -0.000000000001080 Root 19 : 3.255018631370015 Change is -0.000000000000529 Root 20 : 3.273130179420792 Change is -0.000000000000827 Root 21 : 3.438756965082225 Change is -0.000000000000745 Root 22 : 3.589299491599895 Change is -0.000000000001337 Root 23 : 3.681235206646005 Change is -0.000000000000887 Root 24 : 3.710340585087636 Change is -0.000000000001752 Root 25 : 3.721139930637342 Change is -0.000000000000848 Root 26 : 3.766371687911338 Change is -0.000000000002157 Root 27 : 3.871945556368281 Change is -0.000000000000218 Root 28 : 4.032223870283908 Change is -0.000000000000661 Root 29 : 4.034585342274353 Change is -0.000000000000190 Root 30 : 4.070860264909638 Change is -0.000000000001177 Root 31 : 4.128345307863535 Change is -0.000000000001314 Root 32 : 4.232456782394229 Change is -0.000000000023021 Root 33 : 4.248704941937733 Change is -0.000000000003089 Root 34 : 4.263755326762251 Change is -0.000000000000497 Root 35 : 4.267283000055042 Change is -0.000000000000250 Root 36 : 4.289231550724267 Change is -0.000000000000987 Root 37 : 4.405490772638657 Change is -0.000000000001211 Root 38 : 4.410872263766010 Change is -0.000000000000780 Root 39 : 4.445526417292451 Change is -0.000000000002057 Root 40 : 4.452597458298193 Change is -0.000000000001273 Root 41 : 4.458655852156425 Change is -0.000000000000687 Root 42 : 4.460080490552975 Change is -0.000000000001122 Root 43 : 4.583445369503832 Change is -0.000000000001187 Root 44 : 4.584109276513240 Change is -0.000000000000233 Root 45 : 4.585808618685614 Change is -0.000000000000788 Root 46 : 4.665285003693625 Change is -0.000000000001051 Root 47 : 4.709828455423327 Change is -0.000000000001197 Root 48 : 4.740061714186228 Change is -0.000000000000912 Root 49 : 4.748756711334518 Change is -0.000000000000974 Root 50 : 4.753079741122212 Change is -0.000000000000199 Root 51 : 4.757651993867275 Change is -0.000000000000198 Root 52 : 4.769405186000647 Change is -0.000000000001166 Root 53 : 4.879728777636934 Change is -0.000000000001671 Root 54 : 4.902335537522428 Change is -0.000000000001786 Root 55 : 4.911685567174458 Change is -0.000000000001116 Root 56 : 4.934773813417393 Change is -0.000000000000201 Root 57 : 4.963679596061377 Change is -0.000000000001251 Root 58 : 5.013685934618492 Change is -0.000000000000200 Root 59 : 5.017720537890063 Change is -0.000000000001119 Root 60 : 5.027910550032486 Change is -0.000000000000952 Root 61 : 5.062451436020997 Change is -0.000000000000801 Root 62 : 5.068581364974015 Change is -0.000000000000900 Root 63 : 5.076537217244498 Change is -0.000000000000897 Root 64 : 5.189708356690397 Change is -0.000000000001305 Root 65 : 5.233433756848474 Change is -0.000000000001664 Root 66 : 5.263467944264700 Change is -0.000000000001459 Root 67 : 5.282734393274066 Change is -0.000000000001417 Root 68 : 5.325664035932362 Change is -0.000000000001514 Root 69 : 5.342385715616963 Change is -0.000000000000266 Root 70 : 5.483523702855644 Change is -0.000000000001325 Root 71 : 5.497186053146077 Change is -0.000000000001465 Root 72 : 5.532203214114750 Change is -0.000000000000205 Root 73 : 5.620806990484778 Change is -0.000000000002785 Root 74 : 5.638023644595428 Change is -0.000000000002431 Root 75 : 5.638830711536480 Change is -0.000000000003635 Root 76 : 5.667133682466832 Change is -0.000000000000449 Root 77 : 5.673955397730924 Change is -0.000000000000193 Root 78 : 5.739325518526849 Change is -0.000000000000687 Root 79 : 5.751893481804130 Change is -0.000000000001270 Root 80 : 5.763152290834303 Change is -0.000000000003224 Root 81 : 5.785709452206504 Change is -0.000000000000161 Root 82 : 5.790985490532503 Change is -0.000000000003557 Root 83 : 5.877650989424923 Change is -0.000000000057035 Root 84 : 5.890179045116529 Change is -0.000000000036461 Root 85 : 5.942656796681690 Change is -0.000000000054861 Root 86 : 5.950936218613919 Change is -0.000000000000742 Root 87 : 6.024200952131527 Change is -0.000000000001685 Root 88 : 6.025133619012624 Change is -0.000000000000245 Root 89 : 6.033354976622354 Change is -0.000000000000312 Root 90 : 6.065643353636334 Change is -0.000000000015991 Root 91 : 6.071852350154245 Change is -0.000000000006130 Root 92 : 6.107183890117667 Change is -0.000000000161824 Root 93 : 6.127041535818155 Change is -0.000000000006354 Root 94 : 6.130417190931388 Change is -0.000000000003696 Root 95 : 6.157081603396318 Change is -0.000000000000244 Root 96 : 6.159465482980773 Change is -0.000000000001857 Root 97 : 6.199331618951035 Change is -0.000000000056070 Root 98 : 6.219584309716789 Change is -0.000000000001403 Root 99 : 6.278337792662410 Change is -0.000000000053581 Root 100 : 6.297193684038448 Change is -0.000000000479423 Iteration 7 Dimension 629 NMult 4581 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. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000022814 Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000167865 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000098425 Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000012213 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000887409 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001001048332 Root 33 not converged, maximum delta is 0.000001000626648 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000018156 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000160056 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000146826 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000225727 Root 53 not converged, maximum delta is 0.000001000215938 Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000304036 Root 56 not converged, maximum delta is 0.000001000063096 Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000053829 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000229041 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000311016 Root 77 not converged, maximum delta is 0.000001000106163 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001006286580 Root 84 not converged, maximum delta is 0.000001001566947 Root 85 not converged, maximum delta is 0.000001012387578 Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000569729 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001018052317 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001014861009 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001012681148 Root 98 not converged, maximum delta is 0.000001000108860 Root 99 not converged, maximum delta is 0.000001550040266 Root 100 not converged, maximum delta is 0.000021872466463 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439251 Change is 0.000000000000176 Root 2 : 0.879666641307489 Change is 0.000000000000120 Root 3 : 1.262067395219713 Change is -0.000000000000154 Root 4 : 1.278512338761602 Change is -0.000000000000947 Root 5 : 1.569823465759976 Change is 0.000000000000020 Root 6 : 2.397375241216818 Change is -0.000000000000469 Root 7 : 2.403170648689360 Change is -0.000000000000124 Root 8 : 2.459710147095789 Change is -0.000000000000414 Root 9 : 2.608493175102590 Change is -0.000000000000199 Root 10 : 2.623556267384637 Change is -0.000000000000669 Root 11 : 2.633418801103833 Change is -0.000000000000288 Root 12 : 2.633927845501415 Change is -0.000000000000089 Root 13 : 2.637215966224400 Change is -0.000000000000029 Root 14 : 2.958271941739338 Change is -0.000000000000742 Root 15 : 2.960623558000712 Change is -0.000000000000382 Root 16 : 3.073883791264095 Change is -0.000000000000219 Root 17 : 3.251797783349941 Change is 0.000000000000087 Root 18 : 3.252149561934335 Change is 0.000000000000048 Root 19 : 3.255018631369997 Change is -0.000000000000017 Root 20 : 3.273130179420748 Change is -0.000000000000044 Root 21 : 3.438756965082275 Change is 0.000000000000050 Root 22 : 3.589299491599280 Change is -0.000000000000615 Root 23 : 3.681235206645905 Change is -0.000000000000100 Root 24 : 3.710340585087581 Change is -0.000000000000055 Root 25 : 3.721139930637332 Change is -0.000000000000010 Root 26 : 3.766371687911215 Change is -0.000000000000123 Root 27 : 3.871945556368220 Change is -0.000000000000060 Root 28 : 4.032223870283494 Change is -0.000000000000414 Root 29 : 4.034585342274334 Change is -0.000000000000019 Root 30 : 4.070860264909089 Change is -0.000000000000549 Root 31 : 4.128345307862942 Change is -0.000000000000594 Root 32 : 4.232456782389281 Change is -0.000000000004948 Root 33 : 4.248704941937346 Change is -0.000000000000387 Root 34 : 4.263755326762190 Change is -0.000000000000060 Root 35 : 4.267283000054888 Change is -0.000000000000154 Root 36 : 4.289231550723844 Change is -0.000000000000423 Root 37 : 4.405490772638244 Change is -0.000000000000414 Root 38 : 4.410872263765979 Change is -0.000000000000031 Root 39 : 4.445526417292427 Change is -0.000000000000024 Root 40 : 4.452597458298138 Change is -0.000000000000055 Root 41 : 4.458655852156329 Change is -0.000000000000096 Root 42 : 4.460080490552600 Change is -0.000000000000375 Root 43 : 4.583445369503830 Change is -0.000000000000002 Root 44 : 4.584109276513189 Change is -0.000000000000051 Root 45 : 4.585808618685514 Change is -0.000000000000100 Root 46 : 4.665285003693489 Change is -0.000000000000136 Root 47 : 4.709828455423315 Change is -0.000000000000011 Root 48 : 4.740061714186158 Change is -0.000000000000070 Root 49 : 4.748756711334424 Change is -0.000000000000094 Root 50 : 4.753079741121424 Change is -0.000000000000788 Root 51 : 4.757651993867186 Change is -0.000000000000089 Root 52 : 4.769405186000140 Change is -0.000000000000507 Root 53 : 4.879728777636832 Change is -0.000000000000101 Root 54 : 4.902335537522347 Change is -0.000000000000081 Root 55 : 4.911685567173905 Change is -0.000000000000552 Root 56 : 4.934773813417329 Change is -0.000000000000063 Root 57 : 4.963679596061293 Change is -0.000000000000084 Root 58 : 5.013685934618469 Change is -0.000000000000023 Root 59 : 5.017720537889993 Change is -0.000000000000070 Root 60 : 5.027910550032117 Change is -0.000000000000369 Root 61 : 5.062451436020915 Change is -0.000000000000082 Root 62 : 5.068581364973985 Change is -0.000000000000030 Root 63 : 5.076537217244065 Change is -0.000000000000432 Root 64 : 5.189708356690295 Change is -0.000000000000103 Root 65 : 5.233433756847700 Change is -0.000000000000774 Root 66 : 5.263467944264095 Change is -0.000000000000604 Root 67 : 5.282734393273515 Change is -0.000000000000552 Root 68 : 5.325664035931642 Change is -0.000000000000719 Root 69 : 5.342385715615372 Change is -0.000000000001591 Root 70 : 5.483523702855535 Change is -0.000000000000110 Root 71 : 5.497186053145445 Change is -0.000000000000632 Root 72 : 5.532203214114716 Change is -0.000000000000034 Root 73 : 5.620806990483869 Change is -0.000000000000909 Root 74 : 5.638023644594395 Change is -0.000000000001032 Root 75 : 5.638830711534502 Change is -0.000000000001977 Root 76 : 5.667133682464656 Change is -0.000000000002177 Root 77 : 5.673955397730782 Change is -0.000000000000142 Root 78 : 5.739325518526424 Change is -0.000000000000425 Root 79 : 5.751893481804121 Change is -0.000000000000008 Root 80 : 5.763152290833037 Change is -0.000000000001265 Root 81 : 5.785709452206410 Change is -0.000000000000094 Root 82 : 5.790985490530867 Change is -0.000000000001636 Root 83 : 5.877650989382843 Change is -0.000000000042080 Root 84 : 5.890179045104017 Change is -0.000000000012512 Root 85 : 5.942656796588883 Change is -0.000000000092807 Root 86 : 5.950936218612565 Change is -0.000000000001354 Root 87 : 6.024200952130681 Change is -0.000000000000845 Root 88 : 6.025133619010361 Change is -0.000000000002262 Root 89 : 6.033354976622284 Change is -0.000000000000070 Root 90 : 6.065643353610117 Change is -0.000000000026218 Root 91 : 6.071852350153463 Change is -0.000000000000782 Root 92 : 6.107183890038248 Change is -0.000000000079419 Root 93 : 6.127041535816977 Change is -0.000000000001178 Root 94 : 6.130417190929926 Change is -0.000000000001462 Root 95 : 6.157081603396051 Change is -0.000000000000267 Root 96 : 6.159465482980628 Change is -0.000000000000145 Root 97 : 6.199331618929436 Change is -0.000000000021600 Root 98 : 6.219584309716687 Change is -0.000000000000102 Root 99 : 6.278337792656858 Change is -0.000000000005552 Root 100 : 6.297193683218782 Change is -0.000000000819666 Iteration 8 Dimension 657 NMult 4609 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000113030 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000053906 Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000009852 Root 25 not converged, maximum delta is 0.000001000418756 Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000201749 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000112747 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000084895 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000263142 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000096819 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000226296 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000532381 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000053184 Root 64 not converged, maximum delta is 0.000001000053809 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000267523 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000023648 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001011140633 Root 84 not converged, maximum delta is 0.000001002605163 Root 85 not converged, maximum delta is 0.000001011769276 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000514778 Root 90 not converged, maximum delta is 0.000001002213571 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001010779712 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000025867 Root 97 not converged, maximum delta is 0.000001000137467 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000521969 Root 100 not converged, maximum delta is 0.000039890364077 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439049 Change is -0.000000000000201 Root 2 : 0.879666641307038 Change is -0.000000000000451 Root 3 : 1.262067395219632 Change is -0.000000000000081 Root 4 : 1.278512338762132 Change is 0.000000000000530 Root 5 : 1.569823465759890 Change is -0.000000000000086 Root 6 : 2.397375241216636 Change is -0.000000000000182 Root 7 : 2.403170648689647 Change is 0.000000000000287 Root 8 : 2.459710147095790 Change is 0.000000000000002 Root 9 : 2.608493175102571 Change is -0.000000000000019 Root 10 : 2.623556267384580 Change is -0.000000000000056 Root 11 : 2.633418801103796 Change is -0.000000000000037 Root 12 : 2.633927845500825 Change is -0.000000000000590 Root 13 : 2.637215966224321 Change is -0.000000000000079 Root 14 : 2.958271941739114 Change is -0.000000000000224 Root 15 : 2.960623558000615 Change is -0.000000000000096 Root 16 : 3.073883791263998 Change is -0.000000000000097 Root 17 : 3.251797783349812 Change is -0.000000000000129 Root 18 : 3.252149561934237 Change is -0.000000000000098 Root 19 : 3.255018631369997 Change is 0.000000000000000 Root 20 : 3.273130179420758 Change is 0.000000000000011 Root 21 : 3.438756965082210 Change is -0.000000000000064 Root 22 : 3.589299491599221 Change is -0.000000000000060 Root 23 : 3.681235206645904 Change is -0.000000000000001 Root 24 : 3.710340585087525 Change is -0.000000000000056 Root 25 : 3.721139930636852 Change is -0.000000000000480 Root 26 : 3.766371687911138 Change is -0.000000000000078 Root 27 : 3.871945556368218 Change is -0.000000000000002 Root 28 : 4.032223870283245 Change is -0.000000000000250 Root 29 : 4.034585342274319 Change is -0.000000000000015 Root 30 : 4.070860264908760 Change is -0.000000000000329 Root 31 : 4.128345307862855 Change is -0.000000000000087 Root 32 : 4.232456782388092 Change is -0.000000000001190 Root 33 : 4.248704941937074 Change is -0.000000000000272 Root 34 : 4.263755326762189 Change is -0.000000000000002 Root 35 : 4.267283000054903 Change is 0.000000000000014 Root 36 : 4.289231550723789 Change is -0.000000000000054 Root 37 : 4.405490772638008 Change is -0.000000000000236 Root 38 : 4.410872263765900 Change is -0.000000000000079 Root 39 : 4.445526417291783 Change is -0.000000000000645 Root 40 : 4.452597458298048 Change is -0.000000000000090 Root 41 : 4.458655852156286 Change is -0.000000000000042 Root 42 : 4.460080490552534 Change is -0.000000000000066 Root 43 : 4.583445369503423 Change is -0.000000000000407 Root 44 : 4.584109276513174 Change is -0.000000000000015 Root 45 : 4.585808618685379 Change is -0.000000000000134 Root 46 : 4.665285003693455 Change is -0.000000000000034 Root 47 : 4.709828455423251 Change is -0.000000000000064 Root 48 : 4.740061714186123 Change is -0.000000000000034 Root 49 : 4.748756711334368 Change is -0.000000000000056 Root 50 : 4.753079741121335 Change is -0.000000000000088 Root 51 : 4.757651993867106 Change is -0.000000000000080 Root 52 : 4.769405185999876 Change is -0.000000000000264 Root 53 : 4.879728777635952 Change is -0.000000000000880 Root 54 : 4.902335537522291 Change is -0.000000000000057 Root 55 : 4.911685567173573 Change is -0.000000000000332 Root 56 : 4.934773813416136 Change is -0.000000000001193 Root 57 : 4.963679596061225 Change is -0.000000000000068 Root 58 : 5.013685934618388 Change is -0.000000000000082 Root 59 : 5.017720537889927 Change is -0.000000000000066 Root 60 : 5.027910550031978 Change is -0.000000000000139 Root 61 : 5.062451436020921 Change is 0.000000000000006 Root 62 : 5.068581364973998 Change is 0.000000000000012 Root 63 : 5.076537217244031 Change is -0.000000000000035 Root 64 : 5.189708356689745 Change is -0.000000000000549 Root 65 : 5.233433756847624 Change is -0.000000000000076 Root 66 : 5.263467944264043 Change is -0.000000000000052 Root 67 : 5.282734393273458 Change is -0.000000000000057 Root 68 : 5.325664035931628 Change is -0.000000000000014 Root 69 : 5.342385715614658 Change is -0.000000000000714 Root 70 : 5.483523702855521 Change is -0.000000000000013 Root 71 : 5.497186053145419 Change is -0.000000000000026 Root 72 : 5.532203214114660 Change is -0.000000000000056 Root 73 : 5.620806990483762 Change is -0.000000000000108 Root 74 : 5.638023644594218 Change is -0.000000000000177 Root 75 : 5.638830711534340 Change is -0.000000000000162 Root 76 : 5.667133682463702 Change is -0.000000000000954 Root 77 : 5.673955397729564 Change is -0.000000000001218 Root 78 : 5.739325518526250 Change is -0.000000000000174 Root 79 : 5.751893481804032 Change is -0.000000000000089 Root 80 : 5.763152290832950 Change is -0.000000000000087 Root 81 : 5.785709452206317 Change is -0.000000000000093 Root 82 : 5.790985490530734 Change is -0.000000000000132 Root 83 : 5.877650989346461 Change is -0.000000000036383 Root 84 : 5.890179045100222 Change is -0.000000000003795 Root 85 : 5.942656796489937 Change is -0.000000000098945 Root 86 : 5.950936218611558 Change is -0.000000000001008 Root 87 : 6.024200952130395 Change is -0.000000000000286 Root 88 : 6.025133619010393 Change is 0.000000000000031 Root 89 : 6.033354976622173 Change is -0.000000000000111 Root 90 : 6.065643353591269 Change is -0.000000000018848 Root 91 : 6.071852350152796 Change is -0.000000000000667 Root 92 : 6.107183890005630 Change is -0.000000000032617 Root 93 : 6.127041535816645 Change is -0.000000000000332 Root 94 : 6.130417190929880 Change is -0.000000000000045 Root 95 : 6.157081603395892 Change is -0.000000000000159 Root 96 : 6.159465482980417 Change is -0.000000000000211 Root 97 : 6.199331618925645 Change is -0.000000000003791 Root 98 : 6.219584309715859 Change is -0.000000000000829 Root 99 : 6.278337792655967 Change is -0.000000000000890 Root 100 : 6.297193681742271 Change is -0.000000001476511 Iteration 9 Dimension 681 NMult 4633 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 0.000001000052273 Root 7 not converged, maximum delta is 0.000001000290561 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000040611 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000122691 Root 25 not converged, maximum delta is 0.000001011614329 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000069861 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000022151 Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000008210 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000020490 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001001257812 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000008027 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000188881 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000251711 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000262131 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001011402009 Root 84 not converged, maximum delta is 0.000001000113718 Root 85 not converged, maximum delta is 0.000001008253462 Root 86 not converged, maximum delta is 0.000001000193545 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000165823 Root 90 not converged, maximum delta is 0.000001005919083 Root 91 not converged, maximum delta is 0.000001000452485 Root 92 not converged, maximum delta is 0.000001006484048 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000853701 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000399016 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001002505153 Root 100 not converged, maximum delta is 0.000027419110896 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439003 Change is -0.000000000000047 Root 2 : 0.879666641306628 Change is -0.000000000000410 Root 3 : 1.262067395219149 Change is -0.000000000000484 Root 4 : 1.278512338761721 Change is -0.000000000000411 Root 5 : 1.569823465760113 Change is 0.000000000000223 Root 6 : 2.397375241216687 Change is 0.000000000000051 Root 7 : 2.403170648689433 Change is -0.000000000000214 Root 8 : 2.459710147095778 Change is -0.000000000000012 Root 9 : 2.608493175102506 Change is -0.000000000000066 Root 10 : 2.623556267384500 Change is -0.000000000000081 Root 11 : 2.633418801103636 Change is -0.000000000000160 Root 12 : 2.633927845500655 Change is -0.000000000000170 Root 13 : 2.637215966224335 Change is 0.000000000000013 Root 14 : 2.958271941739127 Change is 0.000000000000012 Root 15 : 2.960623558000565 Change is -0.000000000000050 Root 16 : 3.073883791263921 Change is -0.000000000000077 Root 17 : 3.251797783349847 Change is 0.000000000000035 Root 18 : 3.252149561934223 Change is -0.000000000000014 Root 19 : 3.255018631369967 Change is -0.000000000000030 Root 20 : 3.273130179420630 Change is -0.000000000000128 Root 21 : 3.438756965081859 Change is -0.000000000000352 Root 22 : 3.589299491599330 Change is 0.000000000000109 Root 23 : 3.681235206645806 Change is -0.000000000000098 Root 24 : 3.710340585086871 Change is -0.000000000000653 Root 25 : 3.721139930636477 Change is -0.000000000000375 Root 26 : 3.766371687911091 Change is -0.000000000000047 Root 27 : 3.871945556368072 Change is -0.000000000000146 Root 28 : 4.032223870283006 Change is -0.000000000000239 Root 29 : 4.034585342274267 Change is -0.000000000000052 Root 30 : 4.070860264908481 Change is -0.000000000000279 Root 31 : 4.128345307862750 Change is -0.000000000000105 Root 32 : 4.232456782388001 Change is -0.000000000000091 Root 33 : 4.248704941937007 Change is -0.000000000000068 Root 34 : 4.263755326762115 Change is -0.000000000000073 Root 35 : 4.267283000054809 Change is -0.000000000000094 Root 36 : 4.289231550723750 Change is -0.000000000000039 Root 37 : 4.405490772637850 Change is -0.000000000000158 Root 38 : 4.410872263765404 Change is -0.000000000000497 Root 39 : 4.445526417291781 Change is -0.000000000000002 Root 40 : 4.452597458297960 Change is -0.000000000000088 Root 41 : 4.458655852156195 Change is -0.000000000000092 Root 42 : 4.460080490552516 Change is -0.000000000000017 Root 43 : 4.583445369503320 Change is -0.000000000000103 Root 44 : 4.584109276513179 Change is 0.000000000000005 Root 45 : 4.585808618685063 Change is -0.000000000000316 Root 46 : 4.665285003693453 Change is -0.000000000000003 Root 47 : 4.709828455423229 Change is -0.000000000000022 Root 48 : 4.740061714186093 Change is -0.000000000000030 Root 49 : 4.748756711334290 Change is -0.000000000000078 Root 50 : 4.753079741121305 Change is -0.000000000000030 Root 51 : 4.757651993867043 Change is -0.000000000000063 Root 52 : 4.769405185999845 Change is -0.000000000000032 Root 53 : 4.879728777635949 Change is -0.000000000000003 Root 54 : 4.902335537522238 Change is -0.000000000000052 Root 55 : 4.911685567173409 Change is -0.000000000000165 Root 56 : 4.934773813416149 Change is 0.000000000000012 Root 57 : 4.963679596061183 Change is -0.000000000000042 Root 58 : 5.013685934618372 Change is -0.000000000000016 Root 59 : 5.017720537889953 Change is 0.000000000000026 Root 60 : 5.027910550032022 Change is 0.000000000000045 Root 61 : 5.062451436020766 Change is -0.000000000000156 Root 62 : 5.068581364973856 Change is -0.000000000000142 Root 63 : 5.076537217243579 Change is -0.000000000000452 Root 64 : 5.189708356689458 Change is -0.000000000000287 Root 65 : 5.233433756847591 Change is -0.000000000000034 Root 66 : 5.263467944263981 Change is -0.000000000000062 Root 67 : 5.282734393273439 Change is -0.000000000000019 Root 68 : 5.325664035931559 Change is -0.000000000000069 Root 69 : 5.342385715614342 Change is -0.000000000000316 Root 70 : 5.483523702855493 Change is -0.000000000000029 Root 71 : 5.497186053145296 Change is -0.000000000000122 Root 72 : 5.532203214114610 Change is -0.000000000000050 Root 73 : 5.620806990483536 Change is -0.000000000000225 Root 74 : 5.638023644593891 Change is -0.000000000000328 Root 75 : 5.638830711534244 Change is -0.000000000000097 Root 76 : 5.667133682463608 Change is -0.000000000000094 Root 77 : 5.673955397729598 Change is 0.000000000000034 Root 78 : 5.739325518526157 Change is -0.000000000000093 Root 79 : 5.751893481803966 Change is -0.000000000000066 Root 80 : 5.763152290832839 Change is -0.000000000000111 Root 81 : 5.785709452206382 Change is 0.000000000000065 Root 82 : 5.790985490530751 Change is 0.000000000000017 Root 83 : 5.877650989307067 Change is -0.000000000039393 Root 84 : 5.890179045099554 Change is -0.000000000000668 Root 85 : 5.942656796414315 Change is -0.000000000075623 Root 86 : 5.950936218610739 Change is -0.000000000000819 Root 87 : 6.024200952130342 Change is -0.000000000000053 Root 88 : 6.025133619010344 Change is -0.000000000000048 Root 89 : 6.033354976621062 Change is -0.000000000001110 Root 90 : 6.065643353573789 Change is -0.000000000017481 Root 91 : 6.071852350152269 Change is -0.000000000000528 Root 92 : 6.107183889990755 Change is -0.000000000014875 Root 93 : 6.127041535816528 Change is -0.000000000000116 Root 94 : 6.130417190929765 Change is -0.000000000000115 Root 95 : 6.157081603395792 Change is -0.000000000000100 Root 96 : 6.159465482979833 Change is -0.000000000000585 Root 97 : 6.199331618925195 Change is -0.000000000000449 Root 98 : 6.219584309715734 Change is -0.000000000000125 Root 99 : 6.278337792638535 Change is -0.000000000017432 Root 100 : 6.297193680776940 Change is -0.000000000965331 Iteration 10 Dimension 705 NMult 4657 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000021215 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001008470522 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000030153 Root 11 not converged, maximum delta is 0.000001000009692 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000183763 Root 15 not converged, maximum delta is 0.000001000126784 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000082029 Root 20 not converged, maximum delta is 0.000001000040615 Root 21 not converged, maximum delta is 0.000001000027639 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000067428 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000069803 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000076691 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000091640 Root 56 not converged, maximum delta is 0.000001000055733 Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000008015 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000117119 Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000005880 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000252103 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001013720473 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001005528940 Root 84 not converged, maximum delta is 0.000001000525763 Root 85 not converged, maximum delta is 0.000001009006264 Root 86 not converged, maximum delta is 0.000001000200172 Root 87 not converged, maximum delta is 0.000001001092386 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000165420 Root 90 not converged, maximum delta is 0.000001007222697 Root 91 not converged, maximum delta is 0.000001000692337 Root 92 not converged, maximum delta is 0.000001000401488 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001453315730 Root 100 not converged, maximum delta is 0.000020958699386 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438806 Change is -0.000000000000197 Root 2 : 0.879666641306587 Change is -0.000000000000041 Root 3 : 1.262067395219463 Change is 0.000000000000314 Root 4 : 1.278512338761779 Change is 0.000000000000058 Root 5 : 1.569823465759591 Change is -0.000000000000522 Root 6 : 2.397375241216277 Change is -0.000000000000411 Root 7 : 2.403170648689048 Change is -0.000000000000385 Root 8 : 2.459710147095579 Change is -0.000000000000199 Root 9 : 2.608493175102625 Change is 0.000000000000119 Root 10 : 2.623556267384485 Change is -0.000000000000015 Root 11 : 2.633418801103723 Change is 0.000000000000086 Root 12 : 2.633927845500721 Change is 0.000000000000066 Root 13 : 2.637215966224278 Change is -0.000000000000057 Root 14 : 2.958271941739059 Change is -0.000000000000068 Root 15 : 2.960623558000641 Change is 0.000000000000075 Root 16 : 3.073883791263980 Change is 0.000000000000060 Root 17 : 3.251797783349745 Change is -0.000000000000102 Root 18 : 3.252149561934066 Change is -0.000000000000157 Root 19 : 3.255018631369921 Change is -0.000000000000046 Root 20 : 3.273130179419789 Change is -0.000000000000841 Root 21 : 3.438756965081778 Change is -0.000000000000081 Root 22 : 3.589299491599273 Change is -0.000000000000057 Root 23 : 3.681235206645931 Change is 0.000000000000125 Root 24 : 3.710340585086895 Change is 0.000000000000023 Root 25 : 3.721139930636400 Change is -0.000000000000077 Root 26 : 3.766371687911172 Change is 0.000000000000082 Root 27 : 3.871945556368111 Change is 0.000000000000039 Root 28 : 4.032223870282961 Change is -0.000000000000045 Root 29 : 4.034585342274228 Change is -0.000000000000039 Root 30 : 4.070860264908500 Change is 0.000000000000019 Root 31 : 4.128345307862824 Change is 0.000000000000075 Root 32 : 4.232456782388025 Change is 0.000000000000023 Root 33 : 4.248704941936960 Change is -0.000000000000046 Root 34 : 4.263755326761746 Change is -0.000000000000369 Root 35 : 4.267283000054813 Change is 0.000000000000004 Root 36 : 4.289231550723847 Change is 0.000000000000097 Root 37 : 4.405490772637676 Change is -0.000000000000174 Root 38 : 4.410872263765248 Change is -0.000000000000156 Root 39 : 4.445526417291750 Change is -0.000000000000031 Root 40 : 4.452597458297980 Change is 0.000000000000020 Root 41 : 4.458655852156189 Change is -0.000000000000005 Root 42 : 4.460080490552468 Change is -0.000000000000048 Root 43 : 4.583445369503360 Change is 0.000000000000040 Root 44 : 4.584109276513050 Change is -0.000000000000129 Root 45 : 4.585808618684879 Change is -0.000000000000184 Root 46 : 4.665285003693372 Change is -0.000000000000080 Root 47 : 4.709828455423116 Change is -0.000000000000113 Root 48 : 4.740061714186041 Change is -0.000000000000053 Root 49 : 4.748756711334282 Change is -0.000000000000008 Root 50 : 4.753079741120839 Change is -0.000000000000467 Root 51 : 4.757651993867003 Change is -0.000000000000040 Root 52 : 4.769405185999860 Change is 0.000000000000015 Root 53 : 4.879728777635870 Change is -0.000000000000079 Root 54 : 4.902335537522220 Change is -0.000000000000019 Root 55 : 4.911685567173395 Change is -0.000000000000014 Root 56 : 4.934773813416067 Change is -0.000000000000082 Root 57 : 4.963679596061185 Change is 0.000000000000002 Root 58 : 5.013685934618261 Change is -0.000000000000111 Root 59 : 5.017720537889393 Change is -0.000000000000559 Root 60 : 5.027910550032012 Change is -0.000000000000010 Root 61 : 5.062451436020808 Change is 0.000000000000043 Root 62 : 5.068581364973776 Change is -0.000000000000080 Root 63 : 5.076537217243628 Change is 0.000000000000049 Root 64 : 5.189708356689376 Change is -0.000000000000082 Root 65 : 5.233433756847510 Change is -0.000000000000080 Root 66 : 5.263467944263950 Change is -0.000000000000031 Root 67 : 5.282734393273389 Change is -0.000000000000050 Root 68 : 5.325664035931553 Change is -0.000000000000005 Root 69 : 5.342385715614141 Change is -0.000000000000201 Root 70 : 5.483523702855413 Change is -0.000000000000080 Root 71 : 5.497186053145251 Change is -0.000000000000045 Root 72 : 5.532203214114528 Change is -0.000000000000082 Root 73 : 5.620806990483297 Change is -0.000000000000239 Root 74 : 5.638023644593727 Change is -0.000000000000164 Root 75 : 5.638830711534033 Change is -0.000000000000211 Root 76 : 5.667133682463228 Change is -0.000000000000380 Root 77 : 5.673955397729548 Change is -0.000000000000050 Root 78 : 5.739325518526034 Change is -0.000000000000123 Root 79 : 5.751893481803967 Change is 0.000000000000002 Root 80 : 5.763152290832131 Change is -0.000000000000709 Root 81 : 5.785709452206195 Change is -0.000000000000187 Root 82 : 5.790985490530610 Change is -0.000000000000141 Root 83 : 5.877650989258506 Change is -0.000000000048561 Root 84 : 5.890179045098344 Change is -0.000000000001210 Root 85 : 5.942656796370146 Change is -0.000000000044169 Root 86 : 5.950936218609661 Change is -0.000000000001078 Root 87 : 6.024200952130228 Change is -0.000000000000114 Root 88 : 6.025133619010318 Change is -0.000000000000026 Root 89 : 6.033354976620769 Change is -0.000000000000294 Root 90 : 6.065643353537207 Change is -0.000000000036581 Root 91 : 6.071852350150599 Change is -0.000000000001670 Root 92 : 6.107183889984549 Change is -0.000000000006206 Root 93 : 6.127041535816254 Change is -0.000000000000274 Root 94 : 6.130417190929206 Change is -0.000000000000559 Root 95 : 6.157081603395747 Change is -0.000000000000045 Root 96 : 6.159465482979754 Change is -0.000000000000079 Root 97 : 6.199331618924349 Change is -0.000000000000847 Root 98 : 6.219584309715634 Change is -0.000000000000100 Root 99 : 6.278337792617551 Change is -0.000000000020984 Root 100 : 6.297193680122295 Change is -0.000000000654645 Iteration 11 Dimension 735 NMult 4687 Root 1 not converged, maximum delta is 0.000001001426978 Root 2 not converged, maximum delta is 0.000001000038435 Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000126266 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000030035 Root 11 not converged, maximum delta is 0.000001000041323 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000048357 Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000079663 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000113250 Root 31 not converged, maximum delta is 0.000001000516636 Root 32 has converged. Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000054754 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000034215 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000232675 Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000064919 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000053966 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001011298156 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001014660163 Root 84 not converged, maximum delta is 0.000001005137327 Root 85 not converged, maximum delta is 0.000001002954419 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000035127 Root 90 not converged, maximum delta is 0.000001185143810 Root 91 not converged, maximum delta is 0.000001004549967 Root 92 not converged, maximum delta is 0.000001003071315 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000032335 Root 98 has converged. Root 99 not converged, maximum delta is 0.000003314098109 Root 100 not converged, maximum delta is 0.000039023083778 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438774 Change is -0.000000000000032 Root 2 : 0.879666641306528 Change is -0.000000000000059 Root 3 : 1.262067395219731 Change is 0.000000000000268 Root 4 : 1.278512338761420 Change is -0.000000000000359 Root 5 : 1.569823465759618 Change is 0.000000000000027 Root 6 : 2.397375241215657 Change is -0.000000000000620 Root 7 : 2.403170648689123 Change is 0.000000000000076 Root 8 : 2.459710147095496 Change is -0.000000000000083 Root 9 : 2.608493175102500 Change is -0.000000000000125 Root 10 : 2.623556267384100 Change is -0.000000000000384 Root 11 : 2.633418801103364 Change is -0.000000000000358 Root 12 : 2.633927845500609 Change is -0.000000000000112 Root 13 : 2.637215966224131 Change is -0.000000000000147 Root 14 : 2.958271941738521 Change is -0.000000000000538 Root 15 : 2.960623558000067 Change is -0.000000000000574 Root 16 : 3.073883791263622 Change is -0.000000000000358 Root 17 : 3.251797783349780 Change is 0.000000000000034 Root 18 : 3.252149561933944 Change is -0.000000000000122 Root 19 : 3.255018631369377 Change is -0.000000000000544 Root 20 : 3.273130179419381 Change is -0.000000000000407 Root 21 : 3.438756965081561 Change is -0.000000000000217 Root 22 : 3.589299491599037 Change is -0.000000000000236 Root 23 : 3.681235206645731 Change is -0.000000000000199 Root 24 : 3.710340585086721 Change is -0.000000000000174 Root 25 : 3.721139930636018 Change is -0.000000000000381 Root 26 : 3.766371687911020 Change is -0.000000000000153 Root 27 : 3.871945556368111 Change is -0.000000000000001 Root 28 : 4.032223870282805 Change is -0.000000000000156 Root 29 : 4.034585342274095 Change is -0.000000000000133 Root 30 : 4.070860264908375 Change is -0.000000000000125 Root 31 : 4.128345307862742 Change is -0.000000000000083 Root 32 : 4.232456782387891 Change is -0.000000000000133 Root 33 : 4.248704941936799 Change is -0.000000000000162 Root 34 : 4.263755326761765 Change is 0.000000000000019 Root 35 : 4.267283000054749 Change is -0.000000000000063 Root 36 : 4.289231550723606 Change is -0.000000000000241 Root 37 : 4.405490772637588 Change is -0.000000000000088 Root 38 : 4.410872263765214 Change is -0.000000000000033 Root 39 : 4.445526417291696 Change is -0.000000000000054 Root 40 : 4.452597458297966 Change is -0.000000000000014 Root 41 : 4.458655852156214 Change is 0.000000000000024 Root 42 : 4.460080490552430 Change is -0.000000000000039 Root 43 : 4.583445369503262 Change is -0.000000000000097 Root 44 : 4.584109276512898 Change is -0.000000000000152 Root 45 : 4.585808618684790 Change is -0.000000000000089 Root 46 : 4.665285003693245 Change is -0.000000000000128 Root 47 : 4.709828455423053 Change is -0.000000000000063 Root 48 : 4.740061714185909 Change is -0.000000000000131 Root 49 : 4.748756711334199 Change is -0.000000000000083 Root 50 : 4.753079741120714 Change is -0.000000000000125 Root 51 : 4.757651993865895 Change is -0.000000000001108 Root 52 : 4.769405185999760 Change is -0.000000000000099 Root 53 : 4.879728777635794 Change is -0.000000000000077 Root 54 : 4.902335537522191 Change is -0.000000000000028 Root 55 : 4.911685567173103 Change is -0.000000000000292 Root 56 : 4.934773813415464 Change is -0.000000000000603 Root 57 : 4.963679596061120 Change is -0.000000000000066 Root 58 : 5.013685934618163 Change is -0.000000000000097 Root 59 : 5.017720537889146 Change is -0.000000000000247 Root 60 : 5.027910550031908 Change is -0.000000000000104 Root 61 : 5.062451436020728 Change is -0.000000000000080 Root 62 : 5.068581364973741 Change is -0.000000000000035 Root 63 : 5.076537217243548 Change is -0.000000000000080 Root 64 : 5.189708356689335 Change is -0.000000000000042 Root 65 : 5.233433756847391 Change is -0.000000000000119 Root 66 : 5.263467944263822 Change is -0.000000000000128 Root 67 : 5.282734393273016 Change is -0.000000000000373 Root 68 : 5.325664035931365 Change is -0.000000000000188 Root 69 : 5.342385715614000 Change is -0.000000000000141 Root 70 : 5.483523702854713 Change is -0.000000000000700 Root 71 : 5.497186053145217 Change is -0.000000000000033 Root 72 : 5.532203214114457 Change is -0.000000000000071 Root 73 : 5.620806990482855 Change is -0.000000000000443 Root 74 : 5.638023644593664 Change is -0.000000000000063 Root 75 : 5.638830711533876 Change is -0.000000000000157 Root 76 : 5.667133682462970 Change is -0.000000000000258 Root 77 : 5.673955397729432 Change is -0.000000000000116 Root 78 : 5.739325518525867 Change is -0.000000000000167 Root 79 : 5.751893481803839 Change is -0.000000000000128 Root 80 : 5.763152290831694 Change is -0.000000000000437 Root 81 : 5.785709452206132 Change is -0.000000000000063 Root 82 : 5.790985490530481 Change is -0.000000000000128 Root 83 : 5.877650989188766 Change is -0.000000000069740 Root 84 : 5.890179045087558 Change is -0.000000000010786 Root 85 : 5.942656796354766 Change is -0.000000000015381 Root 86 : 5.950936218609114 Change is -0.000000000000547 Root 87 : 6.024200952129877 Change is -0.000000000000351 Root 88 : 6.025133619010243 Change is -0.000000000000075 Root 89 : 6.033354976620329 Change is -0.000000000000440 Root 90 : 6.065643353492104 Change is -0.000000000045103 Root 91 : 6.071852350141407 Change is -0.000000000009192 Root 92 : 6.107183889982064 Change is -0.000000000002485 Root 93 : 6.127041535815888 Change is -0.000000000000366 Root 94 : 6.130417190928998 Change is -0.000000000000208 Root 95 : 6.157081603395572 Change is -0.000000000000174 Root 96 : 6.159465482979547 Change is -0.000000000000207 Root 97 : 6.199331618924226 Change is -0.000000000000124 Root 98 : 6.219584309715382 Change is -0.000000000000251 Root 99 : 6.278337792584121 Change is -0.000000000033430 Root 100 : 6.297193679109566 Change is -0.000000001012729 Iteration 12 Dimension 757 NMult 4709 Root 1 not converged, maximum delta is 0.000001000059606 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000021435 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000182401 Root 31 not converged, maximum delta is 0.000001000188480 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000023327 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000025625 Root 68 not converged, maximum delta is 0.000001000818948 Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000071877 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000397841 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001008553017 Root 84 not converged, maximum delta is 0.000001014071552 Root 85 not converged, maximum delta is 0.000001000705996 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001064122189 Root 91 not converged, maximum delta is 0.000001012060691 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000775897 Root 98 has converged. Root 99 not converged, maximum delta is 0.000003719219566 Root 100 not converged, maximum delta is 0.000049223648824 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438533 Change is -0.000000000000241 Root 2 : 0.879666641306467 Change is -0.000000000000061 Root 3 : 1.262067395219300 Change is -0.000000000000431 Root 4 : 1.278512338761601 Change is 0.000000000000181 Root 5 : 1.569823465759474 Change is -0.000000000000144 Root 6 : 2.397375241215478 Change is -0.000000000000179 Root 7 : 2.403170648689125 Change is 0.000000000000002 Root 8 : 2.459710147095338 Change is -0.000000000000157 Root 9 : 2.608493175102473 Change is -0.000000000000027 Root 10 : 2.623556267384008 Change is -0.000000000000093 Root 11 : 2.633418801103208 Change is -0.000000000000156 Root 12 : 2.633927845500568 Change is -0.000000000000041 Root 13 : 2.637215966224070 Change is -0.000000000000062 Root 14 : 2.958271941738608 Change is 0.000000000000087 Root 15 : 2.960623558000447 Change is 0.000000000000380 Root 16 : 3.073883791263654 Change is 0.000000000000032 Root 17 : 3.251797783349731 Change is -0.000000000000049 Root 18 : 3.252149561933960 Change is 0.000000000000015 Root 19 : 3.255018631369363 Change is -0.000000000000014 Root 20 : 3.273130179419421 Change is 0.000000000000040 Root 21 : 3.438756965081624 Change is 0.000000000000063 Root 22 : 3.589299491599088 Change is 0.000000000000051 Root 23 : 3.681235206645725 Change is -0.000000000000007 Root 24 : 3.710340585086656 Change is -0.000000000000065 Root 25 : 3.721139930635966 Change is -0.000000000000052 Root 26 : 3.766371687910936 Change is -0.000000000000084 Root 27 : 3.871945556368000 Change is -0.000000000000111 Root 28 : 4.032223870282912 Change is 0.000000000000107 Root 29 : 4.034585342274148 Change is 0.000000000000053 Root 30 : 4.070860264908123 Change is -0.000000000000252 Root 31 : 4.128345307862126 Change is -0.000000000000616 Root 32 : 4.232456782387797 Change is -0.000000000000094 Root 33 : 4.248704941936513 Change is -0.000000000000285 Root 34 : 4.263755326761711 Change is -0.000000000000054 Root 35 : 4.267283000054670 Change is -0.000000000000079 Root 36 : 4.289231550723527 Change is -0.000000000000079 Root 37 : 4.405490772637551 Change is -0.000000000000038 Root 38 : 4.410872263765147 Change is -0.000000000000068 Root 39 : 4.445526417291734 Change is 0.000000000000037 Root 40 : 4.452597458297907 Change is -0.000000000000059 Root 41 : 4.458655852156139 Change is -0.000000000000076 Root 42 : 4.460080490552421 Change is -0.000000000000009 Root 43 : 4.583445369503055 Change is -0.000000000000207 Root 44 : 4.584109276513007 Change is 0.000000000000109 Root 45 : 4.585808618684789 Change is -0.000000000000002 Root 46 : 4.665285003693209 Change is -0.000000000000035 Root 47 : 4.709828455423013 Change is -0.000000000000040 Root 48 : 4.740061714185929 Change is 0.000000000000020 Root 49 : 4.748756711334075 Change is -0.000000000000124 Root 50 : 4.753079741120714 Change is -0.000000000000001 Root 51 : 4.757651993865421 Change is -0.000000000000474 Root 52 : 4.769405185999720 Change is -0.000000000000041 Root 53 : 4.879728777635811 Change is 0.000000000000017 Root 54 : 4.902335537521287 Change is -0.000000000000904 Root 55 : 4.911685567173025 Change is -0.000000000000077 Root 56 : 4.934773813415437 Change is -0.000000000000026 Root 57 : 4.963679596060989 Change is -0.000000000000130 Root 58 : 5.013685934618163 Change is 0.000000000000000 Root 59 : 5.017720537889127 Change is -0.000000000000020 Root 60 : 5.027910550031916 Change is 0.000000000000008 Root 61 : 5.062451436020709 Change is -0.000000000000020 Root 62 : 5.068581364973719 Change is -0.000000000000022 Root 63 : 5.076537217243535 Change is -0.000000000000013 Root 64 : 5.189708356689295 Change is -0.000000000000039 Root 65 : 5.233433756846777 Change is -0.000000000000614 Root 66 : 5.263467944263821 Change is -0.000000000000001 Root 67 : 5.282734393272763 Change is -0.000000000000252 Root 68 : 5.325664035931366 Change is 0.000000000000001 Root 69 : 5.342385715613980 Change is -0.000000000000020 Root 70 : 5.483523702854652 Change is -0.000000000000061 Root 71 : 5.497186053145103 Change is -0.000000000000115 Root 72 : 5.532203214114432 Change is -0.000000000000025 Root 73 : 5.620806990482808 Change is -0.000000000000047 Root 74 : 5.638023644593410 Change is -0.000000000000254 Root 75 : 5.638830711533823 Change is -0.000000000000052 Root 76 : 5.667133682462942 Change is -0.000000000000029 Root 77 : 5.673955397729388 Change is -0.000000000000043 Root 78 : 5.739325518525780 Change is -0.000000000000087 Root 79 : 5.751893481803773 Change is -0.000000000000066 Root 80 : 5.763152290831582 Change is -0.000000000000113 Root 81 : 5.785709452206029 Change is -0.000000000000103 Root 82 : 5.790985490530446 Change is -0.000000000000036 Root 83 : 5.877650989112879 Change is -0.000000000075888 Root 84 : 5.890179045079075 Change is -0.000000000008483 Root 85 : 5.942656796352878 Change is -0.000000000001887 Root 86 : 5.950936218609025 Change is -0.000000000000090 Root 87 : 6.024200952129855 Change is -0.000000000000022 Root 88 : 6.025133619010205 Change is -0.000000000000039 Root 89 : 6.033354976620221 Change is -0.000000000000107 Root 90 : 6.065643353452067 Change is -0.000000000040037 Root 91 : 6.071852350133745 Change is -0.000000000007662 Root 92 : 6.107183889981640 Change is -0.000000000000424 Root 93 : 6.127041535815597 Change is -0.000000000000291 Root 94 : 6.130417190928847 Change is -0.000000000000150 Root 95 : 6.157081603395488 Change is -0.000000000000084 Root 96 : 6.159465482979353 Change is -0.000000000000193 Root 97 : 6.199331618916367 Change is -0.000000000007858 Root 98 : 6.219584309715274 Change is -0.000000000000109 Root 99 : 6.278337792551380 Change is -0.000000000032742 Root 100 : 6.297193678022882 Change is -0.000000001086684 Iteration 13 Dimension 772 NMult 4724 Root 1 not converged, maximum delta is 0.000001000059606 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000065809 Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000004024 Root 20 not converged, maximum delta is 0.000001000013202 Root 21 not converged, maximum delta is 0.000001000664491 Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000024009 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000021436 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000800892 Root 31 not converged, maximum delta is 0.000001000018109 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000005115 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000011373 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000409721 Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000058661 Root 69 has converged. Root 70 not converged, maximum delta is 0.000001003529657 Root 71 not converged, maximum delta is 0.000001000046544 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000127575 Root 82 not converged, maximum delta is 0.000001000073302 Root 83 not converged, maximum delta is 0.000001008543665 Root 84 not converged, maximum delta is 0.000001007492717 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001012546440 Root 91 not converged, maximum delta is 0.000001004246758 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001001664777 Root 98 has converged. Root 99 not converged, maximum delta is 0.000003228886342 Root 100 not converged, maximum delta is 0.000052219122974 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437810 Change is -0.000000000000723 Root 2 : 0.879666641306554 Change is 0.000000000000087 Root 3 : 1.262067395219359 Change is 0.000000000000059 Root 4 : 1.278512338761620 Change is 0.000000000000018 Root 5 : 1.569823465759457 Change is -0.000000000000017 Root 6 : 2.397375241215378 Change is -0.000000000000100 Root 7 : 2.403170648688713 Change is -0.000000000000412 Root 8 : 2.459710147095369 Change is 0.000000000000030 Root 9 : 2.608493175102335 Change is -0.000000000000137 Root 10 : 2.623556267383858 Change is -0.000000000000150 Root 11 : 2.633418801103096 Change is -0.000000000000112 Root 12 : 2.633927845500493 Change is -0.000000000000076 Root 13 : 2.637215966224017 Change is -0.000000000000052 Root 14 : 2.958271941738625 Change is 0.000000000000017 Root 15 : 2.960623558000134 Change is -0.000000000000313 Root 16 : 3.073883791263619 Change is -0.000000000000034 Root 17 : 3.251797783349581 Change is -0.000000000000150 Root 18 : 3.252149561933942 Change is -0.000000000000017 Root 19 : 3.255018631369079 Change is -0.000000000000285 Root 20 : 3.273130179419236 Change is -0.000000000000185 Root 21 : 3.438756965081365 Change is -0.000000000000258 Root 22 : 3.589299491598939 Change is -0.000000000000149 Root 23 : 3.681235206645579 Change is -0.000000000000145 Root 24 : 3.710340585086528 Change is -0.000000000000128 Root 25 : 3.721139930635785 Change is -0.000000000000181 Root 26 : 3.766371687910807 Change is -0.000000000000128 Root 27 : 3.871945556366796 Change is -0.000000000001204 Root 28 : 4.032223870282724 Change is -0.000000000000188 Root 29 : 4.034585342273940 Change is -0.000000000000208 Root 30 : 4.070860264907861 Change is -0.000000000000262 Root 31 : 4.128345307861950 Change is -0.000000000000176 Root 32 : 4.232456782387636 Change is -0.000000000000162 Root 33 : 4.248704941936537 Change is 0.000000000000023 Root 34 : 4.263755326761554 Change is -0.000000000000156 Root 35 : 4.267283000054420 Change is -0.000000000000249 Root 36 : 4.289231550723369 Change is -0.000000000000159 Root 37 : 4.405490772637376 Change is -0.000000000000174 Root 38 : 4.410872263764994 Change is -0.000000000000153 Root 39 : 4.445526417291573 Change is -0.000000000000161 Root 40 : 4.452597458297748 Change is -0.000000000000159 Root 41 : 4.458655852155966 Change is -0.000000000000172 Root 42 : 4.460080490552239 Change is -0.000000000000181 Root 43 : 4.583445369502826 Change is -0.000000000000230 Root 44 : 4.584109276512804 Change is -0.000000000000203 Root 45 : 4.585808618684592 Change is -0.000000000000197 Root 46 : 4.665285003693040 Change is -0.000000000000168 Root 47 : 4.709828455422826 Change is -0.000000000000187 Root 48 : 4.740061714185719 Change is -0.000000000000210 Root 49 : 4.748756711334002 Change is -0.000000000000073 Root 50 : 4.753079741120644 Change is -0.000000000000069 Root 51 : 4.757651993865298 Change is -0.000000000000123 Root 52 : 4.769405185999603 Change is -0.000000000000116 Root 53 : 4.879728777635576 Change is -0.000000000000236 Root 54 : 4.902335537521099 Change is -0.000000000000189 Root 55 : 4.911685567172875 Change is -0.000000000000150 Root 56 : 4.934773813415300 Change is -0.000000000000137 Root 57 : 4.963679596060015 Change is -0.000000000000975 Root 58 : 5.013685934617964 Change is -0.000000000000199 Root 59 : 5.017720537888974 Change is -0.000000000000153 Root 60 : 5.027910550031769 Change is -0.000000000000148 Root 61 : 5.062451436020542 Change is -0.000000000000167 Root 62 : 5.068581364973539 Change is -0.000000000000181 Root 63 : 5.076537217243398 Change is -0.000000000000137 Root 64 : 5.189708356689088 Change is -0.000000000000208 Root 65 : 5.233433756846582 Change is -0.000000000000195 Root 66 : 5.263467944263565 Change is -0.000000000000256 Root 67 : 5.282734393272635 Change is -0.000000000000128 Root 68 : 5.325664035930640 Change is -0.000000000000726 Root 69 : 5.342385715613844 Change is -0.000000000000135 Root 70 : 5.483523702854249 Change is -0.000000000000403 Root 71 : 5.497186053144960 Change is -0.000000000000143 Root 72 : 5.532203214114260 Change is -0.000000000000172 Root 73 : 5.620806990482466 Change is -0.000000000000342 Root 74 : 5.638023644592820 Change is -0.000000000000591 Root 75 : 5.638830711533531 Change is -0.000000000000292 Root 76 : 5.667133682462815 Change is -0.000000000000127 Root 77 : 5.673955397729346 Change is -0.000000000000043 Root 78 : 5.739325518525614 Change is -0.000000000000166 Root 79 : 5.751893481803616 Change is -0.000000000000157 Root 80 : 5.763152290831461 Change is -0.000000000000121 Root 81 : 5.785709452206060 Change is 0.000000000000031 Root 82 : 5.790985490530277 Change is -0.000000000000168 Root 83 : 5.877650989058743 Change is -0.000000000054135 Root 84 : 5.890179045075771 Change is -0.000000000003304 Root 85 : 5.942656796349235 Change is -0.000000000003643 Root 86 : 5.950936218608589 Change is -0.000000000000435 Root 87 : 6.024200952129682 Change is -0.000000000000173 Root 88 : 6.025133619010023 Change is -0.000000000000182 Root 89 : 6.033354976620107 Change is -0.000000000000115 Root 90 : 6.065643353432505 Change is -0.000000000019562 Root 91 : 6.071852350129014 Change is -0.000000000004731 Root 92 : 6.107183889981012 Change is -0.000000000000628 Root 93 : 6.127041535815430 Change is -0.000000000000167 Root 94 : 6.130417190928468 Change is -0.000000000000379 Root 95 : 6.157081603395336 Change is -0.000000000000152 Root 96 : 6.159465482979217 Change is -0.000000000000137 Root 97 : 6.199331618906644 Change is -0.000000000009723 Root 98 : 6.219584309715014 Change is -0.000000000000260 Root 99 : 6.278337792525503 Change is -0.000000000025877 Root 100 : 6.297193677033158 Change is -0.000000000989724 Iteration 14 Dimension 792 NMult 4744 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000005675 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000057135 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000035591 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000034211 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000558246 Root 51 not converged, maximum delta is 0.000001001360818 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000167078 Root 69 not converged, maximum delta is 0.000001000061411 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000046536 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000100665 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000033604 Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000124192 Root 83 not converged, maximum delta is 0.000001007135155 Root 84 has converged. Root 85 not converged, maximum delta is 0.000001000000006 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001009168733 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 not converged, maximum delta is 0.000001000475468 Root 99 not converged, maximum delta is 0.000002472494818 Root 100 not converged, maximum delta is 0.000053099764397 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438231 Change is 0.000000000000421 Root 2 : 0.879666641306047 Change is -0.000000000000507 Root 3 : 1.262067395219369 Change is 0.000000000000010 Root 4 : 1.278512338761298 Change is -0.000000000000321 Root 5 : 1.569823465759650 Change is 0.000000000000193 Root 6 : 2.397375241215724 Change is 0.000000000000346 Root 7 : 2.403170648689025 Change is 0.000000000000312 Root 8 : 2.459710147095424 Change is 0.000000000000056 Root 9 : 2.608493175102307 Change is -0.000000000000028 Root 10 : 2.623556267383909 Change is 0.000000000000051 Root 11 : 2.633418801103216 Change is 0.000000000000120 Root 12 : 2.633927845500468 Change is -0.000000000000024 Root 13 : 2.637215966224103 Change is 0.000000000000086 Root 14 : 2.958271941738680 Change is 0.000000000000055 Root 15 : 2.960623558000145 Change is 0.000000000000011 Root 16 : 3.073883791263372 Change is -0.000000000000247 Root 17 : 3.251797783349526 Change is -0.000000000000056 Root 18 : 3.252149561933848 Change is -0.000000000000094 Root 19 : 3.255018631368893 Change is -0.000000000000185 Root 20 : 3.273130179419069 Change is -0.000000000000167 Root 21 : 3.438756965081316 Change is -0.000000000000049 Root 22 : 3.589299491599066 Change is 0.000000000000127 Root 23 : 3.681235206645687 Change is 0.000000000000107 Root 24 : 3.710340585086193 Change is -0.000000000000335 Root 25 : 3.721139930635987 Change is 0.000000000000202 Root 26 : 3.766371687910927 Change is 0.000000000000119 Root 27 : 3.871945556366422 Change is -0.000000000000374 Root 28 : 4.032223870282881 Change is 0.000000000000158 Root 29 : 4.034585342274187 Change is 0.000000000000247 Root 30 : 4.070860264907951 Change is 0.000000000000091 Root 31 : 4.128345307861978 Change is 0.000000000000029 Root 32 : 4.232456782387816 Change is 0.000000000000181 Root 33 : 4.248704941936609 Change is 0.000000000000073 Root 34 : 4.263755326761720 Change is 0.000000000000165 Root 35 : 4.267283000054642 Change is 0.000000000000221 Root 36 : 4.289231550723478 Change is 0.000000000000110 Root 37 : 4.405490772637557 Change is 0.000000000000181 Root 38 : 4.410872263765115 Change is 0.000000000000121 Root 39 : 4.445526417291554 Change is -0.000000000000018 Root 40 : 4.452597458297840 Change is 0.000000000000091 Root 41 : 4.458655852156094 Change is 0.000000000000127 Root 42 : 4.460080490552299 Change is 0.000000000000060 Root 43 : 4.583445369502853 Change is 0.000000000000026 Root 44 : 4.584109276512922 Change is 0.000000000000118 Root 45 : 4.585808618684675 Change is 0.000000000000084 Root 46 : 4.665285003693162 Change is 0.000000000000122 Root 47 : 4.709828455422987 Change is 0.000000000000161 Root 48 : 4.740061714185828 Change is 0.000000000000109 Root 49 : 4.748756711334051 Change is 0.000000000000049 Root 50 : 4.753079741120653 Change is 0.000000000000010 Root 51 : 4.757651993865315 Change is 0.000000000000018 Root 52 : 4.769405185999664 Change is 0.000000000000060 Root 53 : 4.879728777635719 Change is 0.000000000000144 Root 54 : 4.902335537521197 Change is 0.000000000000099 Root 55 : 4.911685567172931 Change is 0.000000000000056 Root 56 : 4.934773813415375 Change is 0.000000000000074 Root 57 : 4.963679596059868 Change is -0.000000000000147 Root 58 : 5.013685934617967 Change is 0.000000000000002 Root 59 : 5.017720537889101 Change is 0.000000000000128 Root 60 : 5.027910550031851 Change is 0.000000000000082 Root 61 : 5.062451436020617 Change is 0.000000000000076 Root 62 : 5.068581364973100 Change is -0.000000000000439 Root 63 : 5.076537217243493 Change is 0.000000000000095 Root 64 : 5.189708356689278 Change is 0.000000000000190 Root 65 : 5.233433756846630 Change is 0.000000000000048 Root 66 : 5.263467944263705 Change is 0.000000000000140 Root 67 : 5.282734393272712 Change is 0.000000000000076 Root 68 : 5.325664035930425 Change is -0.000000000000214 Root 69 : 5.342385715613861 Change is 0.000000000000017 Root 70 : 5.483523702854268 Change is 0.000000000000020 Root 71 : 5.497186053144449 Change is -0.000000000000511 Root 72 : 5.532203214114257 Change is -0.000000000000003 Root 73 : 5.620806990482331 Change is -0.000000000000135 Root 74 : 5.638023644592874 Change is 0.000000000000054 Root 75 : 5.638830711533485 Change is -0.000000000000046 Root 76 : 5.667133682462833 Change is 0.000000000000017 Root 77 : 5.673955397729191 Change is -0.000000000000154 Root 78 : 5.739325518525662 Change is 0.000000000000048 Root 79 : 5.751893481803637 Change is 0.000000000000021 Root 80 : 5.763152290831415 Change is -0.000000000000046 Root 81 : 5.785709452204789 Change is -0.000000000001270 Root 82 : 5.790985490529248 Change is -0.000000000001029 Root 83 : 5.877650989036523 Change is -0.000000000022221 Root 84 : 5.890179045074720 Change is -0.000000000001052 Root 85 : 5.942656796349083 Change is -0.000000000000153 Root 86 : 5.950936218608572 Change is -0.000000000000018 Root 87 : 6.024200952129634 Change is -0.000000000000048 Root 88 : 6.025133619009890 Change is -0.000000000000133 Root 89 : 6.033354976620096 Change is -0.000000000000011 Root 90 : 6.065643353425980 Change is -0.000000000006526 Root 91 : 6.071852350127621 Change is -0.000000000001393 Root 92 : 6.107183889980640 Change is -0.000000000000372 Root 93 : 6.127041535815446 Change is 0.000000000000017 Root 94 : 6.130417190928423 Change is -0.000000000000045 Root 95 : 6.157081603395274 Change is -0.000000000000062 Root 96 : 6.159465482979152 Change is -0.000000000000065 Root 97 : 6.199331618902114 Change is -0.000000000004530 Root 98 : 6.219584309714980 Change is -0.000000000000034 Root 99 : 6.278337792508993 Change is -0.000000000016509 Root 100 : 6.297193676136761 Change is -0.000000000896398 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 118 NMult 4862 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195972461 Root 2 : 0.879666808441034 Root 3 : 1.262067549236349 Root 4 : 1.278512484617732 Root 5 : 1.569823625674593 Root 6 : 2.397375399159285 Root 7 : 2.403170790156681 Root 8 : 2.459710297799548 Root 9 : 2.608493339373354 Root 10 : 2.623556434631222 Root 11 : 2.633418945313386 Root 12 : 2.633927979001188 Root 13 : 2.637216111802602 Root 14 : 2.958272083386607 Root 15 : 2.960623697692881 Root 16 : 3.073883947636043 Root 17 : 3.251797911528646 Root 18 : 3.252149696349413 Root 19 : 3.255018761350567 Root 20 : 3.273130338371895 Root 21 : 3.438757117646206 Root 22 : 3.589299635811232 Root 23 : 3.681235363939161 Root 24 : 3.710340738873037 Root 25 : 3.721140076920618 Root 26 : 3.766371836731234 Root 27 : 3.871945715588199 Root 28 : 4.032224019667880 Root 29 : 4.034585481968436 Root 30 : 4.070860414470073 Root 31 : 4.128345454510916 Root 32 : 4.232456947864208 Root 33 : 4.248705099501637 Root 34 : 4.263755466776753 Root 35 : 4.267283140566661 Root 36 : 4.289231708184352 Root 37 : 4.405490948983286 Root 38 : 4.410872429501468 Root 39 : 4.445526562327409 Root 40 : 4.452597590167776 Root 41 : 4.458655969174547 Root 42 : 4.460080652741972 Root 43 : 4.583445507506520 Root 44 : 4.584109405124492 Root 45 : 4.585808731656829 Root 46 : 4.665285149196180 Root 47 : 4.709828610250494 Root 48 : 4.740061877206206 Root 49 : 4.748756859903130 Root 50 : 4.753079894081623 Root 51 : 4.757652153378209 Root 52 : 4.769405335073262 Root 53 : 4.879728906989411 Root 54 : 4.902335688117008 Root 55 : 4.911685713942155 Root 56 : 4.934773976168448 Root 57 : 4.963679752093112 Root 58 : 5.013686078659293 Root 59 : 5.017720686093468 Root 60 : 5.027910706335956 Root 61 : 5.062451582203911 Root 62 : 5.068581506329693 Root 63 : 5.076537375824548 Root 64 : 5.189708508806800 Root 65 : 5.233433903034379 Root 66 : 5.263468086998366 Root 67 : 5.282734533076270 Root 68 : 5.325664184158032 Root 69 : 5.342385868871276 Root 70 : 5.483523871729478 Root 71 : 5.497186215605838 Root 72 : 5.532203366926394 Root 73 : 5.620807137725302 Root 74 : 5.638023797107902 Root 75 : 5.638830879453281 Root 76 : 5.667133829671561 Root 77 : 5.673955564543537 Root 78 : 5.739325682022368 Root 79 : 5.751893640792467 Root 80 : 5.763152460658056 Root 81 : 5.785709604338979 Root 82 : 5.790985637882280 Root 83 : 5.877651145880624 Root 84 : 5.890179192418463 Root 85 : 5.942656961625606 Root 86 : 5.950936377774558 Root 87 : 6.024201098564969 Root 88 : 6.025133747325821 Root 89 : 6.033355123097756 Root 90 : 6.065643504849541 Root 91 : 6.071852507835910 Root 92 : 6.107184050957109 Root 93 : 6.127041669493565 Root 94 : 6.130417329595862 Root 95 : 6.157081742736088 Root 96 : 6.159465625637446 Root 97 : 6.199331771210820 Root 98 : 6.219584452800063 Root 99 : 6.278337948713148 Root 100 : 6.297193805133475 Iteration 2 Dimension 218 NMult 4962 Root 1 not converged, maximum delta is 0.000001061673745 Root 2 not converged, maximum delta is 0.000001059677966 Root 3 not converged, maximum delta is 0.000001036104610 Root 4 not converged, maximum delta is 0.000001081665163 Root 5 not converged, maximum delta is 0.000001083071227 Root 6 not converged, maximum delta is 0.000001098240688 Root 7 not converged, maximum delta is 0.000001068304482 Root 8 not converged, maximum delta is 0.000001130712737 Root 9 not converged, maximum delta is 0.000001082449794 Root 10 not converged, maximum delta is 0.000001034517181 Root 11 not converged, maximum delta is 0.000007876595593 Root 12 not converged, maximum delta is 0.000008172555982 Root 13 not converged, maximum delta is 0.000001048764478 Root 14 not converged, maximum delta is 0.000001037696360 Root 15 not converged, maximum delta is 0.000001066524933 Root 16 not converged, maximum delta is 0.000001049083386 Root 17 not converged, maximum delta is 0.000002722978833 Root 18 not converged, maximum delta is 0.000002788595918 Root 19 not converged, maximum delta is 0.000002304892468 Root 20 not converged, maximum delta is 0.000001065356521 Root 21 not converged, maximum delta is 0.000001047080773 Root 22 not converged, maximum delta is 0.000001122528531 Root 23 not converged, maximum delta is 0.000001110112345 Root 24 not converged, maximum delta is 0.000001038432681 Root 25 not converged, maximum delta is 0.000001049897352 Root 26 not converged, maximum delta is 0.000001047881361 Root 27 not converged, maximum delta is 0.000001052460447 Root 28 not converged, maximum delta is 0.000001049026446 Root 29 not converged, maximum delta is 0.000001176295585 Root 30 not converged, maximum delta is 0.000001116191561 Root 31 not converged, maximum delta is 0.000001055561743 Root 32 not converged, maximum delta is 0.000001120356372 Root 33 not converged, maximum delta is 0.000001045684291 Root 34 not converged, maximum delta is 0.000001112007731 Root 35 not converged, maximum delta is 0.000001058997537 Root 36 not converged, maximum delta is 0.000001031968609 Root 37 not converged, maximum delta is 0.000001430574020 Root 38 not converged, maximum delta is 0.000001433436835 Root 39 not converged, maximum delta is 0.000015359941726 Root 40 not converged, maximum delta is 0.000001658226316 Root 41 not converged, maximum delta is 0.000002696678311 Root 42 not converged, maximum delta is 0.000003319278817 Root 43 not converged, maximum delta is 0.000011613240841 Root 44 not converged, maximum delta is 0.000011953095080 Root 45 not converged, maximum delta is 0.000003504047218 Root 46 not converged, maximum delta is 0.000001169510429 Root 47 not converged, maximum delta is 0.000001085610018 Root 48 not converged, maximum delta is 0.000001043214735 Root 49 not converged, maximum delta is 0.000001259428604 Root 50 not converged, maximum delta is 0.000001083889295 Root 51 not converged, maximum delta is 0.000001141779154 Root 52 not converged, maximum delta is 0.000001077800958 Root 53 not converged, maximum delta is 0.000001147446983 Root 54 not converged, maximum delta is 0.000001115990408 Root 55 not converged, maximum delta is 0.000001036246328 Root 56 not converged, maximum delta is 0.000001051262317 Root 57 not converged, maximum delta is 0.000001066787510 Root 58 not converged, maximum delta is 0.000002876664406 Root 59 not converged, maximum delta is 0.000002479584086 Root 60 not converged, maximum delta is 0.000001088605459 Root 61 not converged, maximum delta is 0.000001031013071 Root 62 not converged, maximum delta is 0.000001031394383 Root 63 not converged, maximum delta is 0.000001041358210 Root 64 not converged, maximum delta is 0.000001040469060 Root 65 not converged, maximum delta is 0.000001089758413 Root 66 not converged, maximum delta is 0.000001097401141 Root 67 not converged, maximum delta is 0.000001158703495 Root 68 not converged, maximum delta is 0.000001386361807 Root 69 not converged, maximum delta is 0.000001439017236 Root 70 not converged, maximum delta is 0.000001074279977 Root 71 not converged, maximum delta is 0.000001072061567 Root 72 not converged, maximum delta is 0.000001085083922 Root 73 not converged, maximum delta is 0.000001044053278 Root 74 not converged, maximum delta is 0.000001455199457 Root 75 not converged, maximum delta is 0.000001871435743 Root 76 not converged, maximum delta is 0.000001296088177 Root 77 not converged, maximum delta is 0.000001088472593 Root 78 not converged, maximum delta is 0.000001496631699 Root 79 not converged, maximum delta is 0.000001112183011 Root 80 not converged, maximum delta is 0.000001233531973 Root 81 not converged, maximum delta is 0.000001281771436 Root 82 not converged, maximum delta is 0.000001094387533 Root 83 not converged, maximum delta is 0.000007382847627 Root 84 not converged, maximum delta is 0.000001108136053 Root 85 not converged, maximum delta is 0.000001431355645 Root 86 not converged, maximum delta is 0.000001063055155 Root 87 not converged, maximum delta is 0.000003629909250 Root 88 not converged, maximum delta is 0.000001767836742 Root 89 not converged, maximum delta is 0.000001714894122 Root 90 not converged, maximum delta is 0.000005011327464 Root 91 not converged, maximum delta is 0.000008961595647 Root 92 not converged, maximum delta is 0.000018103370947 Root 93 not converged, maximum delta is 0.000001267637789 Root 94 not converged, maximum delta is 0.000003476905573 Root 95 not converged, maximum delta is 0.000001044430326 Root 96 not converged, maximum delta is 0.000001026074748 Root 97 not converged, maximum delta is 0.000001051867161 Root 98 not converged, maximum delta is 0.000001051674575 Root 99 not converged, maximum delta is 0.000003696994056 Root 100 not converged, maximum delta is 0.000001546408943 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036781017 Change is -0.000000159191444 Root 2 : 0.879666641715058 Change is -0.000000166725977 Root 3 : 1.262067395616368 Change is -0.000000153619981 Root 4 : 1.278512339200088 Change is -0.000000145417644 Root 5 : 1.569823466207459 Change is -0.000000159467134 Root 6 : 2.397375241582119 Change is -0.000000157577166 Root 7 : 2.403170649051289 Change is -0.000000141105392 Root 8 : 2.459710147681120 Change is -0.000000150118428 Root 9 : 2.608493175447058 Change is -0.000000163926295 Root 10 : 2.623556267757229 Change is -0.000000166873993 Root 11 : 2.633418801380715 Change is -0.000000143932670 Root 12 : 2.633927845730151 Change is -0.000000133271038 Root 13 : 2.637215966499995 Change is -0.000000145302607 Root 14 : 2.958271941999449 Change is -0.000000141387158 Root 15 : 2.960623558347997 Change is -0.000000139344884 Root 16 : 3.073883791646570 Change is -0.000000155989473 Root 17 : 3.251797783510599 Change is -0.000000128018047 Root 18 : 3.252149562165251 Change is -0.000000134184162 Root 19 : 3.255018631635501 Change is -0.000000129715066 Root 20 : 3.273130179763493 Change is -0.000000158608403 Root 21 : 3.438756965407293 Change is -0.000000152238913 Root 22 : 3.589299492189163 Change is -0.000000143622070 Root 23 : 3.681235207133587 Change is -0.000000156805573 Root 24 : 3.710340585540874 Change is -0.000000153332162 Root 25 : 3.721139931003109 Change is -0.000000145917509 Root 26 : 3.766371688347134 Change is -0.000000148384101 Root 27 : 3.871945556771351 Change is -0.000000158816849 Root 28 : 4.032223870619314 Change is -0.000000149048566 Root 29 : 4.034585342593080 Change is -0.000000139375355 Root 30 : 4.070860265428186 Change is -0.000000149041887 Root 31 : 4.128345308373911 Change is -0.000000146137005 Root 32 : 4.232456783057073 Change is -0.000000164807135 Root 33 : 4.248704942363928 Change is -0.000000157137710 Root 34 : 4.263755327008468 Change is -0.000000139768284 Root 35 : 4.267283000319461 Change is -0.000000140247200 Root 36 : 4.289231551098009 Change is -0.000000157086343 Root 37 : 4.405490773148813 Change is -0.000000175834473 Root 38 : 4.410872264141497 Change is -0.000000165359971 Root 39 : 4.445526422228873 Change is -0.000000140098536 Root 40 : 4.452597458584816 Change is -0.000000131582960 Root 41 : 4.458655852368167 Change is -0.000000116806379 Root 42 : 4.460080491002582 Change is -0.000000161739390 Root 43 : 4.583445369681826 Change is -0.000000137824694 Root 44 : 4.584109276713988 Change is -0.000000128410503 Root 45 : 4.585808618872894 Change is -0.000000112783934 Root 46 : 4.665285004123530 Change is -0.000000145072650 Root 47 : 4.709828455851005 Change is -0.000000154399489 Root 48 : 4.740061714580300 Change is -0.000000162625907 Root 49 : 4.748756711731000 Change is -0.000000148172131 Root 50 : 4.753079741541800 Change is -0.000000152539823 Root 51 : 4.757651994228334 Change is -0.000000159149875 Root 52 : 4.769405186460906 Change is -0.000000148612356 Root 53 : 4.879728778219900 Change is -0.000000128769510 Root 54 : 4.902335538175061 Change is -0.000000149941947 Root 55 : 4.911685567561627 Change is -0.000000146380527 Root 56 : 4.934773813868364 Change is -0.000000162300084 Root 57 : 4.963679596496080 Change is -0.000000155597033 Root 58 : 5.013685935014895 Change is -0.000000143644398 Root 59 : 5.017720538296873 Change is -0.000000147796595 Root 60 : 5.027910550400101 Change is -0.000000155935855 Root 61 : 5.062451436317700 Change is -0.000000145886212 Root 62 : 5.068581365271120 Change is -0.000000141058573 Root 63 : 5.076537217664677 Change is -0.000000158159870 Root 64 : 5.189708357070296 Change is -0.000000151736503 Root 65 : 5.233433757439197 Change is -0.000000145595181 Root 66 : 5.263467944701388 Change is -0.000000142296979 Root 67 : 5.282734393763131 Change is -0.000000139313139 Root 68 : 5.325664036348313 Change is -0.000000147809718 Root 69 : 5.342385716090543 Change is -0.000000152780732 Root 70 : 5.483523703305716 Change is -0.000000168423763 Root 71 : 5.497186053670019 Change is -0.000000161935819 Root 72 : 5.532203214528966 Change is -0.000000152397428 Root 73 : 5.620806990837896 Change is -0.000000146887406 Root 74 : 5.638023644936583 Change is -0.000000152171319 Root 75 : 5.638830712077170 Change is -0.000000167376111 Root 76 : 5.667133682913209 Change is -0.000000146758351 Root 77 : 5.673955398138988 Change is -0.000000166404549 Root 78 : 5.739325519003835 Change is -0.000000163018533 Root 79 : 5.751893482185775 Change is -0.000000158606692 Root 80 : 5.763152291415893 Change is -0.000000169242164 Root 81 : 5.785709452633262 Change is -0.000000151705717 Root 82 : 5.790985491041607 Change is -0.000000146840673 Root 83 : 5.877650994269088 Change is -0.000000151611537 Root 84 : 5.890179045489366 Change is -0.000000146929097 Root 85 : 5.942656797305957 Change is -0.000000164319649 Root 86 : 5.950936219048319 Change is -0.000000158726239 Root 87 : 6.024200952686393 Change is -0.000000145878575 Root 88 : 6.025133619375969 Change is -0.000000127949851 Root 89 : 6.033354977056885 Change is -0.000000146040871 Root 90 : 6.065643354806375 Change is -0.000000150043167 Root 91 : 6.071852352179998 Change is -0.000000155655912 Root 92 : 6.107183999853622 Change is -0.000000051103487 Root 93 : 6.127041536314225 Change is -0.000000133179339 Root 94 : 6.130417191811990 Change is -0.000000137783872 Root 95 : 6.157081603706920 Change is -0.000000139029169 Root 96 : 6.159465483292480 Change is -0.000000142344966 Root 97 : 6.199331619272480 Change is -0.000000151938339 Root 98 : 6.219584310036762 Change is -0.000000142763301 Root 99 : 6.278337793919564 Change is -0.000000154793583 Root 100 : 6.297193675918880 Change is -0.000000129214595 Iteration 3 Dimension 318 NMult 5062 Root 1 not converged, maximum delta is 0.000001065724634 Root 2 not converged, maximum delta is 0.000001059934340 Root 3 not converged, maximum delta is 0.000001036104610 Root 4 not converged, maximum delta is 0.000001058983128 Root 5 not converged, maximum delta is 0.000001069130599 Root 6 not converged, maximum delta is 0.000001074682600 Root 7 not converged, maximum delta is 0.000001027007308 Root 8 not converged, maximum delta is 0.000001078444186 Root 9 not converged, maximum delta is 0.000001051809325 Root 10 not converged, maximum delta is 0.000001034517122 Root 11 not converged, maximum delta is 0.000001026439620 Root 12 not converged, maximum delta is 0.000001037131777 Root 13 not converged, maximum delta is 0.000001030997918 Root 14 not converged, maximum delta is 0.000001032647864 Root 15 not converged, maximum delta is 0.000001036344289 Root 16 not converged, maximum delta is 0.000001044811698 Root 17 not converged, maximum delta is 0.000001027688942 Root 18 not converged, maximum delta is 0.000001032558977 Root 19 not converged, maximum delta is 0.000001026799059 Root 20 not converged, maximum delta is 0.000001026862609 Root 21 not converged, maximum delta is 0.000001049309335 Root 22 not converged, maximum delta is 0.000001077214205 Root 23 not converged, maximum delta is 0.000001056315034 Root 24 not converged, maximum delta is 0.000001035769158 Root 25 not converged, maximum delta is 0.000001053170680 Root 26 not converged, maximum delta is 0.000001034469661 Root 27 not converged, maximum delta is 0.000001051532003 Root 28 not converged, maximum delta is 0.000001037977777 Root 29 not converged, maximum delta is 0.000001076912464 Root 30 not converged, maximum delta is 0.000001061142238 Root 31 not converged, maximum delta is 0.000001077901882 Root 32 not converged, maximum delta is 0.000001067555460 Root 33 not converged, maximum delta is 0.000001033146519 Root 34 not converged, maximum delta is 0.000001023900628 Root 35 not converged, maximum delta is 0.000001043505960 Root 36 not converged, maximum delta is 0.000001031967975 Root 37 not converged, maximum delta is 0.000001064384693 Root 38 not converged, maximum delta is 0.000001036454533 Root 39 not converged, maximum delta is 0.000014857099489 Root 40 not converged, maximum delta is 0.000001030515352 Root 41 not converged, maximum delta is 0.000001027230229 Root 42 not converged, maximum delta is 0.000001148222555 Root 43 not converged, maximum delta is 0.000001022879195 Root 44 not converged, maximum delta is 0.000001026403794 Root 45 not converged, maximum delta is 0.000001029916113 Root 46 not converged, maximum delta is 0.000001038405651 Root 47 not converged, maximum delta is 0.000001058301884 Root 48 not converged, maximum delta is 0.000001034644183 Root 49 not converged, maximum delta is 0.000001055469566 Root 50 not converged, maximum delta is 0.000001086538697 Root 51 not converged, maximum delta is 0.000001086707528 Root 52 not converged, maximum delta is 0.000001047346169 Root 53 not converged, maximum delta is 0.000001042269318 Root 54 not converged, maximum delta is 0.000001092358455 Root 55 not converged, maximum delta is 0.000001036243747 Root 56 not converged, maximum delta is 0.000001039546435 Root 57 not converged, maximum delta is 0.000001034220663 Root 58 not converged, maximum delta is 0.000001043685123 Root 59 not converged, maximum delta is 0.000001060254454 Root 60 not converged, maximum delta is 0.000001047305515 Root 61 not converged, maximum delta is 0.000001034480344 Root 62 not converged, maximum delta is 0.000001031393157 Root 63 not converged, maximum delta is 0.000001041356691 Root 64 not converged, maximum delta is 0.000001041206095 Root 65 not converged, maximum delta is 0.000001046052752 Root 66 not converged, maximum delta is 0.000001045636227 Root 67 not converged, maximum delta is 0.000001136976741 Root 68 not converged, maximum delta is 0.000001537908456 Root 69 not converged, maximum delta is 0.000002504561168 Root 70 not converged, maximum delta is 0.000001053433365 Root 71 not converged, maximum delta is 0.000001069630926 Root 72 not converged, maximum delta is 0.000001067832752 Root 73 not converged, maximum delta is 0.000001038500454 Root 74 not converged, maximum delta is 0.000001090479035 Root 75 not converged, maximum delta is 0.000001072897336 Root 76 not converged, maximum delta is 0.000001092878509 Root 77 not converged, maximum delta is 0.000001053873234 Root 78 not converged, maximum delta is 0.000001057522941 Root 79 not converged, maximum delta is 0.000001022836552 Root 80 not converged, maximum delta is 0.000001054190857 Root 81 not converged, maximum delta is 0.000001039186404 Root 82 not converged, maximum delta is 0.000001193313961 Root 83 not converged, maximum delta is 0.000007090848669 Root 84 not converged, maximum delta is 0.000001038559483 Root 85 not converged, maximum delta is 0.000001060568184 Root 86 not converged, maximum delta is 0.000001043957517 Root 87 not converged, maximum delta is 0.000003178119971 Root 88 not converged, maximum delta is 0.000001412902042 Root 89 not converged, maximum delta is 0.000001122780842 Root 90 not converged, maximum delta is 0.000004683854091 Root 91 not converged, maximum delta is 0.000008855678138 Root 92 not converged, maximum delta is 0.000019095864706 Root 93 not converged, maximum delta is 0.000001500861063 Root 94 not converged, maximum delta is 0.000002084743065 Root 95 not converged, maximum delta is 0.000001037508932 Root 96 not converged, maximum delta is 0.000001024289978 Root 97 not converged, maximum delta is 0.000001042583632 Root 98 not converged, maximum delta is 0.000001044784326 Root 99 not converged, maximum delta is 0.000002806427694 Root 100 not converged, maximum delta is 0.000001842464182 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448955 Change is -0.000000000332062 Root 2 : 0.879666641320850 Change is -0.000000000394207 Root 3 : 1.262067395232391 Change is -0.000000000383977 Root 4 : 1.278512338778424 Change is -0.000000000421664 Root 5 : 1.569823465772517 Change is -0.000000000434943 Root 6 : 2.397375241228402 Change is -0.000000000353717 Root 7 : 2.403170648703436 Change is -0.000000000347853 Root 8 : 2.459710147118552 Change is -0.000000000562568 Root 9 : 2.608493175113969 Change is -0.000000000333090 Root 10 : 2.623556267396967 Change is -0.000000000360262 Root 11 : 2.633418801113149 Change is -0.000000000267566 Root 12 : 2.633927845509240 Change is -0.000000000220910 Root 13 : 2.637215966234295 Change is -0.000000000265700 Root 14 : 2.958271941749281 Change is -0.000000000250168 Root 15 : 2.960623558016800 Change is -0.000000000331197 Root 16 : 3.073883791278791 Change is -0.000000000367779 Root 17 : 3.251797783355512 Change is -0.000000000155086 Root 18 : 3.252149561940379 Change is -0.000000000224872 Root 19 : 3.255018631378181 Change is -0.000000000257320 Root 20 : 3.273130179433218 Change is -0.000000000330275 Root 21 : 3.438756965094188 Change is -0.000000000313104 Root 22 : 3.589299491629664 Change is -0.000000000559498 Root 23 : 3.681235206664815 Change is -0.000000000468773 Root 24 : 3.710340585103352 Change is -0.000000000437523 Root 25 : 3.721139930650245 Change is -0.000000000352864 Root 26 : 3.766371687927836 Change is -0.000000000419298 Root 27 : 3.871945556384520 Change is -0.000000000386830 Root 28 : 4.032223870297008 Change is -0.000000000322305 Root 29 : 4.034585342289127 Change is -0.000000000303954 Root 30 : 4.070860264935691 Change is -0.000000000492495 Root 31 : 4.128345307900455 Change is -0.000000000473455 Root 32 : 4.232456782742704 Change is -0.000000000314368 Root 33 : 4.248704942014711 Change is -0.000000000349218 Root 34 : 4.263755326778291 Change is -0.000000000230177 Root 35 : 4.267283000066437 Change is -0.000000000253023 Root 36 : 4.289231550741478 Change is -0.000000000356530 Root 37 : 4.405490772658013 Change is -0.000000000490800 Root 38 : 4.410872263780472 Change is -0.000000000361024 Root 39 : 4.445526417529685 Change is -0.000000004699189 Root 40 : 4.452597458530141 Change is -0.000000000054676 Root 41 : 4.458655852167702 Change is -0.000000000200466 Root 42 : 4.460080490574761 Change is -0.000000000427821 Root 43 : 4.583445369510324 Change is -0.000000000171502 Root 44 : 4.584109276520878 Change is -0.000000000193111 Root 45 : 4.585808618694186 Change is -0.000000000178709 Root 46 : 4.665285003714067 Change is -0.000000000409462 Root 47 : 4.709828455441881 Change is -0.000000000409125 Root 48 : 4.740061714203279 Change is -0.000000000377021 Root 49 : 4.748756711354999 Change is -0.000000000376000 Root 50 : 4.753079741138952 Change is -0.000000000402848 Root 51 : 4.757651993884605 Change is -0.000000000343730 Root 52 : 4.769405186022784 Change is -0.000000000438122 Root 53 : 4.879728777672702 Change is -0.000000000547198 Root 54 : 4.902335537558447 Change is -0.000000000616613 Root 55 : 4.911685567191504 Change is -0.000000000370123 Root 56 : 4.934773813436770 Change is -0.000000000431593 Root 57 : 4.963679596083403 Change is -0.000000000412677 Root 58 : 5.013685934637953 Change is -0.000000000376942 Root 59 : 5.017720537908104 Change is -0.000000000388768 Root 60 : 5.027910550047745 Change is -0.000000000352355 Root 61 : 5.062451436034462 Change is -0.000000000283237 Root 62 : 5.068581364986790 Change is -0.000000000284330 Root 63 : 5.076537217261973 Change is -0.000000000402704 Root 64 : 5.189708356708080 Change is -0.000000000362217 Root 65 : 5.233433756879122 Change is -0.000000000560075 Root 66 : 5.263467944285578 Change is -0.000000000415810 Root 67 : 5.282734393298635 Change is -0.000000000464496 Root 68 : 5.325664035959299 Change is -0.000000000389014 Root 69 : 5.342385715665499 Change is -0.000000000425045 Root 70 : 5.483523702879801 Change is -0.000000000425914 Root 71 : 5.497186053172284 Change is -0.000000000497734 Root 72 : 5.532203214143025 Change is -0.000000000385942 Root 73 : 5.620806990519054 Change is -0.000000000318842 Root 74 : 5.638023644612589 Change is -0.000000000323995 Root 75 : 5.638830711587522 Change is -0.000000000489648 Root 76 : 5.667133682497099 Change is -0.000000000416110 Root 77 : 5.673955397749097 Change is -0.000000000389890 Root 78 : 5.739325518556672 Change is -0.000000000447164 Root 79 : 5.751893481825720 Change is -0.000000000360055 Root 80 : 5.763152290866132 Change is -0.000000000549761 Root 81 : 5.785709452231998 Change is -0.000000000401264 Root 82 : 5.790985490623797 Change is -0.000000000417810 Root 83 : 5.877650989562489 Change is -0.000000004706599 Root 84 : 5.890179045205998 Change is -0.000000000283368 Root 85 : 5.942656797068757 Change is -0.000000000237199 Root 86 : 5.950936218632152 Change is -0.000000000416167 Root 87 : 6.024200952180021 Change is -0.000000000506372 Root 88 : 6.025133619060601 Change is -0.000000000315368 Root 89 : 6.033354976657399 Change is -0.000000000399487 Root 90 : 6.065643353984654 Change is -0.000000000821721 Root 91 : 6.071852350656207 Change is -0.000000001523791 Root 92 : 6.107183890482331 Change is -0.000000109371292 Root 93 : 6.127041536086171 Change is -0.000000000228055 Root 94 : 6.130417191233342 Change is -0.000000000578648 Root 95 : 6.157081603420573 Change is -0.000000000286347 Root 96 : 6.159465483011954 Change is -0.000000000280526 Root 97 : 6.199331618939821 Change is -0.000000000332659 Root 98 : 6.219584309734209 Change is -0.000000000302553 Root 99 : 6.278337793263349 Change is -0.000000000656216 Root 100 : 6.297193675765006 Change is -0.000000000153874 Iteration 4 Dimension 418 NMult 5162 Root 1 not converged, maximum delta is 0.000001006868791 Root 2 not converged, maximum delta is 0.000001016303276 Root 3 not converged, maximum delta is 0.000001009111602 Root 4 not converged, maximum delta is 0.000001030148412 Root 5 not converged, maximum delta is 0.000001014562413 Root 6 not converged, maximum delta is 0.000001005277556 Root 7 not converged, maximum delta is 0.000001022163388 Root 8 not converged, maximum delta is 0.000001031497555 Root 9 not converged, maximum delta is 0.000001014740557 Root 10 not converged, maximum delta is 0.000001011555737 Root 11 not converged, maximum delta is 0.000001000696699 Root 12 has converged. Root 13 not converged, maximum delta is 0.000001001131417 Root 14 has converged. Root 15 not converged, maximum delta is 0.000001014740702 Root 16 not converged, maximum delta is 0.000001000419712 Root 17 not converged, maximum delta is 0.000001007642580 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001003426993 Root 20 not converged, maximum delta is 0.000001001052465 Root 21 not converged, maximum delta is 0.000001003629924 Root 22 not converged, maximum delta is 0.000001001348426 Root 23 not converged, maximum delta is 0.000001010926931 Root 24 not converged, maximum delta is 0.000001000245353 Root 25 has converged. Root 26 not converged, maximum delta is 0.000001001081892 Root 27 has converged. Root 28 not converged, maximum delta is 0.000001002680581 Root 29 not converged, maximum delta is 0.000001013067529 Root 30 not converged, maximum delta is 0.000001012968830 Root 31 not converged, maximum delta is 0.000001023924409 Root 32 not converged, maximum delta is 0.000001552590759 Root 33 not converged, maximum delta is 0.000001038468827 Root 34 not converged, maximum delta is 0.000001010087501 Root 35 not converged, maximum delta is 0.000001001008996 Root 36 not converged, maximum delta is 0.000001006102086 Root 37 not converged, maximum delta is 0.000001001154987 Root 38 not converged, maximum delta is 0.000001005623001 Root 39 not converged, maximum delta is 0.000001030994024 Root 40 not converged, maximum delta is 0.000001030508800 Root 41 not converged, maximum delta is 0.000001012246681 Root 42 not converged, maximum delta is 0.000001013623069 Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001016003079 Root 46 not converged, maximum delta is 0.000001005265024 Root 47 not converged, maximum delta is 0.000001023038856 Root 48 not converged, maximum delta is 0.000001018950775 Root 49 not converged, maximum delta is 0.000001019968097 Root 50 not converged, maximum delta is 0.000001015380283 Root 51 not converged, maximum delta is 0.000001010791386 Root 52 not converged, maximum delta is 0.000001009483232 Root 53 not converged, maximum delta is 0.000001066375399 Root 54 not converged, maximum delta is 0.000001029487119 Root 55 not converged, maximum delta is 0.000001013119285 Root 56 not converged, maximum delta is 0.000001012416330 Root 57 not converged, maximum delta is 0.000001016493946 Root 58 not converged, maximum delta is 0.000001010894132 Root 59 not converged, maximum delta is 0.000001002044453 Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001006698709 Root 63 not converged, maximum delta is 0.000001002245994 Root 64 not converged, maximum delta is 0.000001018030137 Root 65 not converged, maximum delta is 0.000001028569790 Root 66 not converged, maximum delta is 0.000001001466161 Root 67 not converged, maximum delta is 0.000001011431614 Root 68 not converged, maximum delta is 0.000001033106191 Root 69 not converged, maximum delta is 0.000001325820572 Root 70 not converged, maximum delta is 0.000001013928940 Root 71 not converged, maximum delta is 0.000001007847992 Root 72 not converged, maximum delta is 0.000001015351774 Root 73 not converged, maximum delta is 0.000001003437103 Root 74 not converged, maximum delta is 0.000001042082592 Root 75 not converged, maximum delta is 0.000001032653295 Root 76 not converged, maximum delta is 0.000001007038579 Root 77 not converged, maximum delta is 0.000001012231147 Root 78 not converged, maximum delta is 0.000001011771540 Root 79 not converged, maximum delta is 0.000001003393462 Root 80 not converged, maximum delta is 0.000001012802111 Root 81 not converged, maximum delta is 0.000001012760688 Root 82 not converged, maximum delta is 0.000001025729165 Root 83 not converged, maximum delta is 0.000001034928811 Root 84 not converged, maximum delta is 0.000001011577316 Root 85 not converged, maximum delta is 0.000001414124088 Root 86 not converged, maximum delta is 0.000001010310164 Root 87 not converged, maximum delta is 0.000001019168466 Root 88 not converged, maximum delta is 0.000001044876575 Root 89 has converged. Root 90 not converged, maximum delta is 0.000002245196474 Root 91 not converged, maximum delta is 0.000002837997352 Root 92 not converged, maximum delta is 0.000001061171971 Root 93 not converged, maximum delta is 0.000001040046186 Root 94 not converged, maximum delta is 0.000001030388892 Root 95 not converged, maximum delta is 0.000001000169299 Root 96 not converged, maximum delta is 0.000001022698381 Root 97 not converged, maximum delta is 0.000001016746102 Root 98 not converged, maximum delta is 0.000001016315700 Root 99 not converged, maximum delta is 0.000001689992346 Root 100 not converged, maximum delta is 0.000001488218265 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440747 Change is -0.000000000008208 Root 2 : 0.879666641309422 Change is -0.000000000011429 Root 3 : 1.262067395222517 Change is -0.000000000009874 Root 4 : 1.278512338765289 Change is -0.000000000013136 Root 5 : 1.569823465762062 Change is -0.000000000010455 Root 6 : 2.397375241218934 Change is -0.000000000009468 Root 7 : 2.403170648692594 Change is -0.000000000010842 Root 8 : 2.459710147100007 Change is -0.000000000018546 Root 9 : 2.608493175104108 Change is -0.000000000009860 Root 10 : 2.623556267387165 Change is -0.000000000009802 Root 11 : 2.633418801105924 Change is -0.000000000007225 Root 12 : 2.633927845502342 Change is -0.000000000006898 Root 13 : 2.637215966225925 Change is -0.000000000008369 Root 14 : 2.958271941741515 Change is -0.000000000007766 Root 15 : 2.960623558003710 Change is -0.000000000013090 Root 16 : 3.073883791267238 Change is -0.000000000011553 Root 17 : 3.251797783350528 Change is -0.000000000004984 Root 18 : 3.252149561935076 Change is -0.000000000005303 Root 19 : 3.255018631371585 Change is -0.000000000006596 Root 20 : 3.273130179423042 Change is -0.000000000010176 Root 21 : 3.438756965084620 Change is -0.000000000009568 Root 22 : 3.589299491604510 Change is -0.000000000025154 Root 23 : 3.681235206650081 Change is -0.000000000014734 Root 24 : 3.710340585089958 Change is -0.000000000013393 Root 25 : 3.721139930639712 Change is -0.000000000010532 Root 26 : 3.766371687914228 Change is -0.000000000013608 Root 27 : 3.871945556370787 Change is -0.000000000013733 Root 28 : 4.032223870286199 Change is -0.000000000010809 Root 29 : 4.034585342276562 Change is -0.000000000012565 Root 30 : 4.070860264915483 Change is -0.000000000020208 Root 31 : 4.128345307868536 Change is -0.000000000031919 Root 32 : 4.232456782540171 Change is -0.000000000202533 Root 33 : 4.248704941958086 Change is -0.000000000056625 Root 34 : 4.263755326765756 Change is -0.000000000012535 Root 35 : 4.267283000055910 Change is -0.000000000010528 Root 36 : 4.289231550727961 Change is -0.000000000013518 Root 37 : 4.405490772643159 Change is -0.000000000014855 Root 38 : 4.410872263768435 Change is -0.000000000012037 Root 39 : 4.445526417308254 Change is -0.000000000221430 Root 40 : 4.452597458405967 Change is -0.000000000124174 Root 41 : 4.458655852159330 Change is -0.000000000008371 Root 42 : 4.460080490558476 Change is -0.000000000016285 Root 43 : 4.583445369504866 Change is -0.000000000005458 Root 44 : 4.584109276514110 Change is -0.000000000006768 Root 45 : 4.585808618687659 Change is -0.000000000006527 Root 46 : 4.665285003697800 Change is -0.000000000016267 Root 47 : 4.709828455427152 Change is -0.000000000014728 Root 48 : 4.740061714189361 Change is -0.000000000013917 Root 49 : 4.748756711338392 Change is -0.000000000016607 Root 50 : 4.753079741124751 Change is -0.000000000014202 Root 51 : 4.757651993870537 Change is -0.000000000014068 Root 52 : 4.769405186005251 Change is -0.000000000017533 Root 53 : 4.879728777644037 Change is -0.000000000028665 Root 54 : 4.902335537529642 Change is -0.000000000028806 Root 55 : 4.911685567177629 Change is -0.000000000013876 Root 56 : 4.934773813420293 Change is -0.000000000016478 Root 57 : 4.963679596065730 Change is -0.000000000017673 Root 58 : 5.013685934620608 Change is -0.000000000017345 Root 59 : 5.017720537893466 Change is -0.000000000014639 Root 60 : 5.027910550035390 Change is -0.000000000012355 Root 61 : 5.062451436023694 Change is -0.000000000010769 Root 62 : 5.068581364976342 Change is -0.000000000010449 Root 63 : 5.076537217247303 Change is -0.000000000014670 Root 64 : 5.189708356694118 Change is -0.000000000013961 Root 65 : 5.233433756855365 Change is -0.000000000023757 Root 66 : 5.263467944269556 Change is -0.000000000016021 Root 67 : 5.282734393279934 Change is -0.000000000018702 Root 68 : 5.325664035937534 Change is -0.000000000021766 Root 69 : 5.342385715620826 Change is -0.000000000044673 Root 70 : 5.483523702860908 Change is -0.000000000018893 Root 71 : 5.497186053150566 Change is -0.000000000021719 Root 72 : 5.532203214120996 Change is -0.000000000022029 Root 73 : 5.620806990510942 Change is -0.000000000008112 Root 74 : 5.638023644596756 Change is -0.000000000015833 Root 75 : 5.638830711557868 Change is -0.000000000029654 Root 76 : 5.667133682473504 Change is -0.000000000023595 Root 77 : 5.673955397734578 Change is -0.000000000014519 Root 78 : 5.739325518534627 Change is -0.000000000022046 Root 79 : 5.751893481807711 Change is -0.000000000018009 Root 80 : 5.763152290839576 Change is -0.000000000026556 Root 81 : 5.785709452209472 Change is -0.000000000022526 Root 82 : 5.790985490538067 Change is -0.000000000085730 Root 83 : 5.877650989120584 Change is -0.000000000441905 Root 84 : 5.890179045189849 Change is -0.000000000016148 Root 85 : 5.942656796771395 Change is -0.000000000297362 Root 86 : 5.950936218613805 Change is -0.000000000018347 Root 87 : 6.024200952139092 Change is -0.000000000040929 Root 88 : 6.025133619014074 Change is -0.000000000046528 Root 89 : 6.033354976627227 Change is -0.000000000030171 Root 90 : 6.065643353755929 Change is -0.000000000228724 Root 91 : 6.071852350215639 Change is -0.000000000440569 Root 92 : 6.107183890098752 Change is -0.000000000383578 Root 93 : 6.127041535886821 Change is -0.000000000199349 Root 94 : 6.130417191007194 Change is -0.000000000226149 Root 95 : 6.157081603403022 Change is -0.000000000017550 Root 96 : 6.159465482990210 Change is -0.000000000021743 Root 97 : 6.199331618926505 Change is -0.000000000013317 Root 98 : 6.219584309721059 Change is -0.000000000013151 Root 99 : 6.278337792598106 Change is -0.000000000665243 Root 100 : 6.297193675630048 Change is -0.000000000134958 Iteration 5 Dimension 508 NMult 5252 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000543155 Root 3 not converged, maximum delta is 0.000001000005031 Root 4 not converged, maximum delta is 0.000001011042748 Root 5 not converged, maximum delta is 0.000001011871838 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000397572 Root 8 not converged, maximum delta is 0.000001011245321 Root 9 not converged, maximum delta is 0.000001000265628 Root 10 not converged, maximum delta is 0.000001000220484 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001001137832 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000226364 Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001002152424 Root 24 not converged, maximum delta is 0.000001000245389 Root 25 not converged, maximum delta is 0.000001000013354 Root 26 not converged, maximum delta is 0.000001011851798 Root 27 not converged, maximum delta is 0.000001000060400 Root 28 not converged, maximum delta is 0.000001000134592 Root 29 not converged, maximum delta is 0.000001000783278 Root 30 not converged, maximum delta is 0.000001001237348 Root 31 not converged, maximum delta is 0.000001003794851 Root 32 not converged, maximum delta is 0.000001019479214 Root 33 not converged, maximum delta is 0.000001012002254 Root 34 not converged, maximum delta is 0.000001000283944 Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001007070953 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000829617 Root 40 not converged, maximum delta is 0.000001024790694 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001001103538 Root 43 not converged, maximum delta is 0.000001000307116 Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000573680 Root 47 not converged, maximum delta is 0.000001007203588 Root 48 not converged, maximum delta is 0.000001008964250 Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001013266832 Root 52 not converged, maximum delta is 0.000001000277977 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001004079216 Root 56 not converged, maximum delta is 0.000001000121219 Root 57 not converged, maximum delta is 0.000001001002797 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000124322 Root 64 not converged, maximum delta is 0.000001000167475 Root 65 not converged, maximum delta is 0.000001005085642 Root 66 not converged, maximum delta is 0.000001000489667 Root 67 not converged, maximum delta is 0.000001013003003 Root 68 not converged, maximum delta is 0.000001008067067 Root 69 not converged, maximum delta is 0.000001000277384 Root 70 not converged, maximum delta is 0.000001000785406 Root 71 not converged, maximum delta is 0.000001006358531 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001012032780 Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000171449 Root 78 not converged, maximum delta is 0.000001000549292 Root 79 not converged, maximum delta is 0.000001000098933 Root 80 not converged, maximum delta is 0.000001015215286 Root 81 not converged, maximum delta is 0.000001000165631 Root 82 not converged, maximum delta is 0.000001001755163 Root 83 not converged, maximum delta is 0.000001006202026 Root 84 not converged, maximum delta is 0.000001006937975 Root 85 not converged, maximum delta is 0.000001058452708 Root 86 not converged, maximum delta is 0.000001000899601 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000965321 Root 90 not converged, maximum delta is 0.000003189909787 Root 91 not converged, maximum delta is 0.000001011428158 Root 92 not converged, maximum delta is 0.000001017203097 Root 93 not converged, maximum delta is 0.000001009965471 Root 94 not converged, maximum delta is 0.000001007698322 Root 95 not converged, maximum delta is 0.000001000188025 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001001964638 Root 98 not converged, maximum delta is 0.000001000554619 Root 99 not converged, maximum delta is 0.000001007657373 Root 100 not converged, maximum delta is 0.000003492201905 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439456 Change is -0.000000000001292 Root 2 : 0.879666641308006 Change is -0.000000000001416 Root 3 : 1.262067395220305 Change is -0.000000000002212 Root 4 : 1.278512338763085 Change is -0.000000000002203 Root 5 : 1.569823465759974 Change is -0.000000000002088 Root 6 : 2.397375241217398 Change is -0.000000000001536 Root 7 : 2.403170648689937 Change is -0.000000000002658 Root 8 : 2.459710147097152 Change is -0.000000000002855 Root 9 : 2.608493175102375 Change is -0.000000000001734 Root 10 : 2.623556267385518 Change is -0.000000000001647 Root 11 : 2.633418801104835 Change is -0.000000000001089 Root 12 : 2.633927845502160 Change is -0.000000000000182 Root 13 : 2.637215966224469 Change is -0.000000000001457 Root 14 : 2.958271941741447 Change is -0.000000000000068 Root 15 : 2.960623558001713 Change is -0.000000000001997 Root 16 : 3.073883791265102 Change is -0.000000000002136 Root 17 : 3.251797783349701 Change is -0.000000000000827 Root 18 : 3.252149561935008 Change is -0.000000000000068 Root 19 : 3.255018631370388 Change is -0.000000000001197 Root 20 : 3.273130179421210 Change is -0.000000000001832 Root 21 : 3.438756965082914 Change is -0.000000000001706 Root 22 : 3.589299491600714 Change is -0.000000000003796 Root 23 : 3.681235206647175 Change is -0.000000000002906 Root 24 : 3.710340585088069 Change is -0.000000000001890 Root 25 : 3.721139930639547 Change is -0.000000000000165 Root 26 : 3.766371687911464 Change is -0.000000000002764 Root 27 : 3.871945556370593 Change is -0.000000000000194 Root 28 : 4.032223870284386 Change is -0.000000000001813 Root 29 : 4.034585342274526 Change is -0.000000000002036 Root 30 : 4.070860264911293 Change is -0.000000000004189 Root 31 : 4.128345307864249 Change is -0.000000000004287 Root 32 : 4.232456782416576 Change is -0.000000000123595 Root 33 : 4.248704941940958 Change is -0.000000000017127 Root 34 : 4.263755326763380 Change is -0.000000000002377 Root 35 : 4.267283000053666 Change is -0.000000000002243 Root 36 : 4.289231550725352 Change is -0.000000000002609 Root 37 : 4.405490772640349 Change is -0.000000000002809 Root 38 : 4.410872263766398 Change is -0.000000000002038 Root 39 : 4.445526417299510 Change is -0.000000000008744 Root 40 : 4.452597458314167 Change is -0.000000000091800 Root 41 : 4.458655852157513 Change is -0.000000000001817 Root 42 : 4.460080490554636 Change is -0.000000000003841 Root 43 : 4.583445369504700 Change is -0.000000000000166 Root 44 : 4.584109276513887 Change is -0.000000000000223 Root 45 : 4.585808618686198 Change is -0.000000000001460 Root 46 : 4.665285003694560 Change is -0.000000000003240 Root 47 : 4.709828455424106 Change is -0.000000000003045 Root 48 : 4.740061714186728 Change is -0.000000000002633 Root 49 : 4.748756711335517 Change is -0.000000000002875 Root 50 : 4.753079741122316 Change is -0.000000000002434 Root 51 : 4.757651993867855 Change is -0.000000000002682 Root 52 : 4.769405186001794 Change is -0.000000000003456 Root 53 : 4.879728777638950 Change is -0.000000000005087 Root 54 : 4.902335537524188 Change is -0.000000000005455 Root 55 : 4.911685567174990 Change is -0.000000000002638 Root 56 : 4.934773813417071 Change is -0.000000000003222 Root 57 : 4.963679596062311 Change is -0.000000000003419 Root 58 : 5.013685934618192 Change is -0.000000000002416 Root 59 : 5.017720537890924 Change is -0.000000000002541 Root 60 : 5.027910550035213 Change is -0.000000000000177 Root 61 : 5.062451436023459 Change is -0.000000000000234 Root 62 : 5.068581364974044 Change is -0.000000000002298 Root 63 : 5.076537217244995 Change is -0.000000000002308 Root 64 : 5.189708356690859 Change is -0.000000000003260 Root 65 : 5.233433756850092 Change is -0.000000000005273 Root 66 : 5.263467944266189 Change is -0.000000000003368 Root 67 : 5.282734393276098 Change is -0.000000000003834 Root 68 : 5.325664035934078 Change is -0.000000000003456 Root 69 : 5.342385715616188 Change is -0.000000000004638 Root 70 : 5.483523702857176 Change is -0.000000000003733 Root 71 : 5.497186053146898 Change is -0.000000000003668 Root 72 : 5.532203214114365 Change is -0.000000000006630 Root 73 : 5.620806990510099 Change is -0.000000000000843 Root 74 : 5.638023644592720 Change is -0.000000000004035 Root 75 : 5.638830711549125 Change is -0.000000000008743 Root 76 : 5.667133682467967 Change is -0.000000000005537 Root 77 : 5.673955397731466 Change is -0.000000000003112 Root 78 : 5.739325518528815 Change is -0.000000000005811 Root 79 : 5.751893481804620 Change is -0.000000000003091 Root 80 : 5.763152290834222 Change is -0.000000000005354 Root 81 : 5.785709452205992 Change is -0.000000000003480 Root 82 : 5.790985490531098 Change is -0.000000000006968 Root 83 : 5.877650989111343 Change is -0.000000000009241 Root 84 : 5.890179045168038 Change is -0.000000000021811 Root 85 : 5.942656796439899 Change is -0.000000000331496 Root 86 : 5.950936218609557 Change is -0.000000000004248 Root 87 : 6.024200952134360 Change is -0.000000000004732 Root 88 : 6.025133619009974 Change is -0.000000000004100 Root 89 : 6.033354976626147 Change is -0.000000000001080 Root 90 : 6.065643353640958 Change is -0.000000000114971 Root 91 : 6.071852350139732 Change is -0.000000000075907 Root 92 : 6.107183890015270 Change is -0.000000000083483 Root 93 : 6.127041535831660 Change is -0.000000000055162 Root 94 : 6.130417190960697 Change is -0.000000000046497 Root 95 : 6.157081603398761 Change is -0.000000000004261 Root 96 : 6.159465482985027 Change is -0.000000000005184 Root 97 : 6.199331618924474 Change is -0.000000000002030 Root 98 : 6.219584309717779 Change is -0.000000000003279 Root 99 : 6.278337792560248 Change is -0.000000000037857 Root 100 : 6.297193675452704 Change is -0.000000000177344 Iteration 6 Dimension 574 NMult 5318 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000543160 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000063087 Root 6 not converged, maximum delta is 0.000001000122478 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000447203 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000425293 Root 22 not converged, maximum delta is 0.000001000484571 Root 23 not converged, maximum delta is 0.000001000449488 Root 24 not converged, maximum delta is 0.000001000068622 Root 25 not converged, maximum delta is 0.000001011314548 Root 26 not converged, maximum delta is 0.000001000077765 Root 27 not converged, maximum delta is 0.000001000384488 Root 28 not converged, maximum delta is 0.000001000108776 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001669531 Root 31 not converged, maximum delta is 0.000001007749725 Root 32 not converged, maximum delta is 0.000001008044844 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000034853 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000829622 Root 40 not converged, maximum delta is 0.000001007957020 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001008427408 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001009309316 Root 48 not converged, maximum delta is 0.000001000102994 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000057241 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001002560195 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000204468 Root 65 not converged, maximum delta is 0.000001000102765 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000056907 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000826843 Root 76 not converged, maximum delta is 0.000001002161288 Root 77 not converged, maximum delta is 0.000001000087426 Root 78 not converged, maximum delta is 0.000001011841506 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001008946077 Root 81 not converged, maximum delta is 0.000001000312532 Root 82 not converged, maximum delta is 0.000001001153102 Root 83 not converged, maximum delta is 0.000001014069377 Root 84 not converged, maximum delta is 0.000001004642958 Root 85 not converged, maximum delta is 0.000001016260213 Root 86 not converged, maximum delta is 0.000001000096754 Root 87 not converged, maximum delta is 0.000001000658222 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000002111871765 Root 91 not converged, maximum delta is 0.000001009867365 Root 92 not converged, maximum delta is 0.000001005971244 Root 93 not converged, maximum delta is 0.000001003160831 Root 94 not converged, maximum delta is 0.000001002118697 Root 95 not converged, maximum delta is 0.000001001483999 Root 96 not converged, maximum delta is 0.000001000776225 Root 97 not converged, maximum delta is 0.000001003237921 Root 98 not converged, maximum delta is 0.000001000589291 Root 99 not converged, maximum delta is 0.000001010963682 Root 100 not converged, maximum delta is 0.000005420607125 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439435 Change is -0.000000000000021 Root 2 : 0.879666641307260 Change is -0.000000000000746 Root 3 : 1.262067395219967 Change is -0.000000000000338 Root 4 : 1.278512338761993 Change is -0.000000000001092 Root 5 : 1.569823465759148 Change is -0.000000000000826 Root 6 : 2.397375241217159 Change is -0.000000000000239 Root 7 : 2.403170648688887 Change is -0.000000000001049 Root 8 : 2.459710147096262 Change is -0.000000000000890 Root 9 : 2.608493175101839 Change is -0.000000000000535 Root 10 : 2.623556267384993 Change is -0.000000000000525 Root 11 : 2.633418801104712 Change is -0.000000000000123 Root 12 : 2.633927845501954 Change is -0.000000000000206 Root 13 : 2.637215966224221 Change is -0.000000000000248 Root 14 : 2.958271941741134 Change is -0.000000000000314 Root 15 : 2.960623558001530 Change is -0.000000000000184 Root 16 : 3.073883791264179 Change is -0.000000000000923 Root 17 : 3.251797783349523 Change is -0.000000000000179 Root 18 : 3.252149561934806 Change is -0.000000000000202 Root 19 : 3.255018631370149 Change is -0.000000000000239 Root 20 : 3.273130179420337 Change is -0.000000000000873 Root 21 : 3.438756965082863 Change is -0.000000000000051 Root 22 : 3.589299491600487 Change is -0.000000000000227 Root 23 : 3.681235206646055 Change is -0.000000000001120 Root 24 : 3.710340585087227 Change is -0.000000000000842 Root 25 : 3.721139930637601 Change is -0.000000000001946 Root 26 : 3.766371687910373 Change is -0.000000000001091 Root 27 : 3.871945556367703 Change is -0.000000000002890 Root 28 : 4.032223870283757 Change is -0.000000000000629 Root 29 : 4.034585342273834 Change is -0.000000000000692 Root 30 : 4.070860264909900 Change is -0.000000000001393 Root 31 : 4.128345307863156 Change is -0.000000000001093 Root 32 : 4.232456782393639 Change is -0.000000000022937 Root 33 : 4.248704941937799 Change is -0.000000000003160 Root 34 : 4.263755326762574 Change is -0.000000000000806 Root 35 : 4.267283000053521 Change is -0.000000000000146 Root 36 : 4.289231550725136 Change is -0.000000000000215 Root 37 : 4.405490772639289 Change is -0.000000000001060 Root 38 : 4.410872263766196 Change is -0.000000000000202 Root 39 : 4.445526417294154 Change is -0.000000000005356 Root 40 : 4.452597458296716 Change is -0.000000000017451 Root 41 : 4.458655852157183 Change is -0.000000000000330 Root 42 : 4.460080490553240 Change is -0.000000000001395 Root 43 : 4.583445369503555 Change is -0.000000000001144 Root 44 : 4.584109276513662 Change is -0.000000000000226 Root 45 : 4.585808618686052 Change is -0.000000000000147 Root 46 : 4.665285003693532 Change is -0.000000000001028 Root 47 : 4.709828455423128 Change is -0.000000000000978 Root 48 : 4.740061714185745 Change is -0.000000000000983 Root 49 : 4.748756711335299 Change is -0.000000000000218 Root 50 : 4.753079741122068 Change is -0.000000000000248 Root 51 : 4.757651993866508 Change is -0.000000000001347 Root 52 : 4.769405186000523 Change is -0.000000000001271 Root 53 : 4.879728777638665 Change is -0.000000000000285 Root 54 : 4.902335537523935 Change is -0.000000000000252 Root 55 : 4.911685567173850 Change is -0.000000000001140 Root 56 : 4.934773813415904 Change is -0.000000000001167 Root 57 : 4.963679596060932 Change is -0.000000000001379 Root 58 : 5.013685934617957 Change is -0.000000000000235 Root 59 : 5.017720537890737 Change is -0.000000000000187 Root 60 : 5.027910550034939 Change is -0.000000000000274 Root 61 : 5.062451436023178 Change is -0.000000000000282 Root 62 : 5.068581364973861 Change is -0.000000000000183 Root 63 : 5.076537217244049 Change is -0.000000000000946 Root 64 : 5.189708356689702 Change is -0.000000000001156 Root 65 : 5.233433756848221 Change is -0.000000000001870 Root 66 : 5.263467944264967 Change is -0.000000000001222 Root 67 : 5.282734393274691 Change is -0.000000000001408 Root 68 : 5.325664035932644 Change is -0.000000000001433 Root 69 : 5.342385715614490 Change is -0.000000000001699 Root 70 : 5.483523702855813 Change is -0.000000000001363 Root 71 : 5.497186053145449 Change is -0.000000000001449 Root 72 : 5.532203214114111 Change is -0.000000000000254 Root 73 : 5.620806990509173 Change is -0.000000000000925 Root 74 : 5.638023644592590 Change is -0.000000000000131 Root 75 : 5.638830711545162 Change is -0.000000000003964 Root 76 : 5.667133682467364 Change is -0.000000000000603 Root 77 : 5.673955397730039 Change is -0.000000000001427 Root 78 : 5.739325518526097 Change is -0.000000000002719 Root 79 : 5.751893481803535 Change is -0.000000000001085 Root 80 : 5.763152290832024 Change is -0.000000000002198 Root 81 : 5.785709452204750 Change is -0.000000000001242 Root 82 : 5.790985490528508 Change is -0.000000000002591 Root 83 : 5.877650989058166 Change is -0.000000000053177 Root 84 : 5.890179045150598 Change is -0.000000000017441 Root 85 : 5.942656796339788 Change is -0.000000000100111 Root 86 : 5.950936218608122 Change is -0.000000000001435 Root 87 : 6.024200952134040 Change is -0.000000000000320 Root 88 : 6.025133619009558 Change is -0.000000000000416 Root 89 : 6.033354976622571 Change is -0.000000000003575 Root 90 : 6.065643353474724 Change is -0.000000000166234 Root 91 : 6.071852350132112 Change is -0.000000000007620 Root 92 : 6.107183889998693 Change is -0.000000000016577 Root 93 : 6.127041535820604 Change is -0.000000000011056 Root 94 : 6.130417190940933 Change is -0.000000000019764 Root 95 : 6.157081603396254 Change is -0.000000000002507 Root 96 : 6.159465482983521 Change is -0.000000000001506 Root 97 : 6.199331618917288 Change is -0.000000000007186 Root 98 : 6.219584309716303 Change is -0.000000000001476 Root 99 : 6.278337792543701 Change is -0.000000000016548 Root 100 : 6.297193675270253 Change is -0.000000000182451 Iteration 7 Dimension 623 NMult 5367 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000001741 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000055207 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000337356 Root 10 not converged, maximum delta is 0.000001000077220 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000709735 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001003781081 Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000068641 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000585218 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000254273 Root 31 not converged, maximum delta is 0.000001000573410 Root 32 not converged, maximum delta is 0.000001000530055 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001002368709 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001012961648 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000086745 Root 65 not converged, maximum delta is 0.000001000321394 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000025184 Root 70 not converged, maximum delta is 0.000001000029568 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001004979710 Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000268429 Root 78 not converged, maximum delta is 0.000001000108944 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001006336714 Root 84 not converged, maximum delta is 0.000001001242832 Root 85 not converged, maximum delta is 0.000001000571679 Root 86 has converged. Root 87 not converged, maximum delta is 0.000001001075489 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001023239498 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001001674275 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001004560994 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001022229289 Root 100 not converged, maximum delta is 0.000008157774605 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439398 Change is -0.000000000000037 Root 2 : 0.879666641306762 Change is -0.000000000000498 Root 3 : 1.262067395219448 Change is -0.000000000000520 Root 4 : 1.278512338762059 Change is 0.000000000000066 Root 5 : 1.569823465758651 Change is -0.000000000000497 Root 6 : 2.397375241216492 Change is -0.000000000000667 Root 7 : 2.403170648689287 Change is 0.000000000000400 Root 8 : 2.459710147096079 Change is -0.000000000000183 Root 9 : 2.608493175101756 Change is -0.000000000000083 Root 10 : 2.623556267384870 Change is -0.000000000000123 Root 11 : 2.633418801104642 Change is -0.000000000000069 Root 12 : 2.633927845501981 Change is 0.000000000000027 Root 13 : 2.637215966224157 Change is -0.000000000000064 Root 14 : 2.958271941739742 Change is -0.000000000001392 Root 15 : 2.960623558001272 Change is -0.000000000000258 Root 16 : 3.073883791264084 Change is -0.000000000000095 Root 17 : 3.251797783349451 Change is -0.000000000000072 Root 18 : 3.252149561934655 Change is -0.000000000000150 Root 19 : 3.255018631370106 Change is -0.000000000000043 Root 20 : 3.273130179420178 Change is -0.000000000000158 Root 21 : 3.438756965082148 Change is -0.000000000000715 Root 22 : 3.589299491599263 Change is -0.000000000001224 Root 23 : 3.681235206645573 Change is -0.000000000000482 Root 24 : 3.710340585086856 Change is -0.000000000000370 Root 25 : 3.721139930636971 Change is -0.000000000000629 Root 26 : 3.766371687910028 Change is -0.000000000000345 Root 27 : 3.871945556366911 Change is -0.000000000000792 Root 28 : 4.032223870283320 Change is -0.000000000000437 Root 29 : 4.034585342273666 Change is -0.000000000000168 Root 30 : 4.070860264909263 Change is -0.000000000000637 Root 31 : 4.128345307862535 Change is -0.000000000000622 Root 32 : 4.232456782388765 Change is -0.000000000004874 Root 33 : 4.248704941937342 Change is -0.000000000000456 Root 34 : 4.263755326762319 Change is -0.000000000000255 Root 35 : 4.267283000053321 Change is -0.000000000000200 Root 36 : 4.289231550724936 Change is -0.000000000000200 Root 37 : 4.405490772639136 Change is -0.000000000000153 Root 38 : 4.410872263766061 Change is -0.000000000000135 Root 39 : 4.445526417293271 Change is -0.000000000000883 Root 40 : 4.452597458292845 Change is -0.000000000003871 Root 41 : 4.458655852157142 Change is -0.000000000000042 Root 42 : 4.460080490552698 Change is -0.000000000000542 Root 43 : 4.583445369503336 Change is -0.000000000000220 Root 44 : 4.584109276513519 Change is -0.000000000000143 Root 45 : 4.585808618685918 Change is -0.000000000000134 Root 46 : 4.665285003693437 Change is -0.000000000000094 Root 47 : 4.709828455422604 Change is -0.000000000000524 Root 48 : 4.740061714185267 Change is -0.000000000000478 Root 49 : 4.748756711335170 Change is -0.000000000000130 Root 50 : 4.753079741121925 Change is -0.000000000000143 Root 51 : 4.757651993866356 Change is -0.000000000000152 Root 52 : 4.769405186000413 Change is -0.000000000000110 Root 53 : 4.879728777638505 Change is -0.000000000000160 Root 54 : 4.902335537523771 Change is -0.000000000000165 Root 55 : 4.911685567173175 Change is -0.000000000000675 Root 56 : 4.934773813415815 Change is -0.000000000000090 Root 57 : 4.963679596060302 Change is -0.000000000000631 Root 58 : 5.013685934617830 Change is -0.000000000000127 Root 59 : 5.017720537890504 Change is -0.000000000000233 Root 60 : 5.027910550034863 Change is -0.000000000000076 Root 61 : 5.062451436023179 Change is 0.000000000000001 Root 62 : 5.068581364973683 Change is -0.000000000000177 Root 63 : 5.076537217243950 Change is -0.000000000000099 Root 64 : 5.189708356689080 Change is -0.000000000000622 Root 65 : 5.233433756847375 Change is -0.000000000000847 Root 66 : 5.263467944264787 Change is -0.000000000000180 Root 67 : 5.282734393274573 Change is -0.000000000000119 Root 68 : 5.325664035932522 Change is -0.000000000000122 Root 69 : 5.342385715614303 Change is -0.000000000000187 Root 70 : 5.483523702855693 Change is -0.000000000000119 Root 71 : 5.497186053145281 Change is -0.000000000000168 Root 72 : 5.532203214112151 Change is -0.000000000001961 Root 73 : 5.620806990507907 Change is -0.000000000001267 Root 74 : 5.638023644592352 Change is -0.000000000000238 Root 75 : 5.638830711542386 Change is -0.000000000002775 Root 76 : 5.667133682465137 Change is -0.000000000002227 Root 77 : 5.673955397729380 Change is -0.000000000000659 Root 78 : 5.739325518524619 Change is -0.000000000001478 Root 79 : 5.751893481803405 Change is -0.000000000000130 Root 80 : 5.763152290831032 Change is -0.000000000000992 Root 81 : 5.785709452204073 Change is -0.000000000000677 Root 82 : 5.790985490527571 Change is -0.000000000000936 Root 83 : 5.877650989029518 Change is -0.000000000028649 Root 84 : 5.890179045142455 Change is -0.000000000008143 Root 85 : 5.942656796321718 Change is -0.000000000018070 Root 86 : 5.950936218607398 Change is -0.000000000000724 Root 87 : 6.024200952132476 Change is -0.000000000001563 Root 88 : 6.025133619009420 Change is -0.000000000000137 Root 89 : 6.033354976622377 Change is -0.000000000000195 Root 90 : 6.065643353437875 Change is -0.000000000036849 Root 91 : 6.071852350129699 Change is -0.000000000002413 Root 92 : 6.107183889992824 Change is -0.000000000005869 Root 93 : 6.127041535818351 Change is -0.000000000002254 Root 94 : 6.130417190935098 Change is -0.000000000005834 Root 95 : 6.157081603395183 Change is -0.000000000001071 Root 96 : 6.159465482981595 Change is -0.000000000001925 Root 97 : 6.199331618914055 Change is -0.000000000003233 Root 98 : 6.219584309715554 Change is -0.000000000000749 Root 99 : 6.278337792505357 Change is -0.000000000038343 Root 100 : 6.297193675060204 Change is -0.000000000210049 Iteration 8 Dimension 652 NMult 5396 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000001741 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 not converged, maximum delta is 0.000001000050417 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000282194 Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000036987 Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000389545 Root 32 not converged, maximum delta is 0.000001001407056 Root 33 has converged. Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000078447 Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001002368751 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000294240 Root 50 not converged, maximum delta is 0.000001000329463 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000127256 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000044682 Root 57 not converged, maximum delta is 0.000001000774270 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000024674 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000015317 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000433557 Root 84 not converged, maximum delta is 0.000001000584949 Root 85 not converged, maximum delta is 0.000001003289610 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001009398257 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001001146244 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000251800 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001018380153 Root 100 not converged, maximum delta is 0.000011076454045 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438908 Change is -0.000000000000490 Root 2 : 0.879666641305862 Change is -0.000000000000900 Root 3 : 1.262067395218777 Change is -0.000000000000670 Root 4 : 1.278512338761896 Change is -0.000000000000164 Root 5 : 1.569823465758470 Change is -0.000000000000181 Root 6 : 2.397375241215837 Change is -0.000000000000655 Root 7 : 2.403170648689323 Change is 0.000000000000037 Root 8 : 2.459710147095757 Change is -0.000000000000321 Root 9 : 2.608493175101330 Change is -0.000000000000426 Root 10 : 2.623556267384465 Change is -0.000000000000405 Root 11 : 2.633418801104489 Change is -0.000000000000153 Root 12 : 2.633927845501717 Change is -0.000000000000263 Root 13 : 2.637215966224071 Change is -0.000000000000086 Root 14 : 2.958271941739366 Change is -0.000000000000375 Root 15 : 2.960623558001251 Change is -0.000000000000021 Root 16 : 3.073883791264019 Change is -0.000000000000065 Root 17 : 3.251797783349248 Change is -0.000000000000202 Root 18 : 3.252149561934723 Change is 0.000000000000068 Root 19 : 3.255018631370024 Change is -0.000000000000082 Root 20 : 3.273130179420040 Change is -0.000000000000138 Root 21 : 3.438756965082064 Change is -0.000000000000084 Root 22 : 3.589299491598707 Change is -0.000000000000556 Root 23 : 3.681235206645530 Change is -0.000000000000043 Root 24 : 3.710340585086401 Change is -0.000000000000455 Root 25 : 3.721139930636881 Change is -0.000000000000091 Root 26 : 3.766371687909861 Change is -0.000000000000168 Root 27 : 3.871945556366452 Change is -0.000000000000459 Root 28 : 4.032223870283328 Change is 0.000000000000008 Root 29 : 4.034585342273628 Change is -0.000000000000039 Root 30 : 4.070860264908935 Change is -0.000000000000328 Root 31 : 4.128345307862283 Change is -0.000000000000252 Root 32 : 4.232456782387833 Change is -0.000000000000933 Root 33 : 4.248704941937193 Change is -0.000000000000150 Root 34 : 4.263755326762196 Change is -0.000000000000123 Root 35 : 4.267283000053299 Change is -0.000000000000022 Root 36 : 4.289231550724898 Change is -0.000000000000039 Root 37 : 4.405490772639111 Change is -0.000000000000025 Root 38 : 4.410872263765999 Change is -0.000000000000062 Root 39 : 4.445526417293194 Change is -0.000000000000077 Root 40 : 4.452597458291985 Change is -0.000000000000860 Root 41 : 4.458655852157047 Change is -0.000000000000094 Root 42 : 4.460080490552438 Change is -0.000000000000260 Root 43 : 4.583445369503312 Change is -0.000000000000024 Root 44 : 4.584109276513471 Change is -0.000000000000048 Root 45 : 4.585808618685823 Change is -0.000000000000095 Root 46 : 4.665285003693410 Change is -0.000000000000028 Root 47 : 4.709828455422620 Change is 0.000000000000015 Root 48 : 4.740061714185256 Change is -0.000000000000012 Root 49 : 4.748756711335072 Change is -0.000000000000097 Root 50 : 4.753079741121864 Change is -0.000000000000061 Root 51 : 4.757651993866314 Change is -0.000000000000043 Root 52 : 4.769405186000315 Change is -0.000000000000098 Root 53 : 4.879728777638444 Change is -0.000000000000060 Root 54 : 4.902335537523729 Change is -0.000000000000042 Root 55 : 4.911685567173158 Change is -0.000000000000017 Root 56 : 4.934773813415759 Change is -0.000000000000055 Root 57 : 4.963679596060206 Change is -0.000000000000094 Root 58 : 5.013685934617820 Change is -0.000000000000010 Root 59 : 5.017720537890475 Change is -0.000000000000029 Root 60 : 5.027910550034791 Change is -0.000000000000072 Root 61 : 5.062451436023130 Change is -0.000000000000048 Root 62 : 5.068581364973737 Change is 0.000000000000054 Root 63 : 5.076537217243930 Change is -0.000000000000020 Root 64 : 5.189708356688804 Change is -0.000000000000276 Root 65 : 5.233433756846949 Change is -0.000000000000425 Root 66 : 5.263467944264757 Change is -0.000000000000030 Root 67 : 5.282734393274554 Change is -0.000000000000019 Root 68 : 5.325664035932432 Change is -0.000000000000090 Root 69 : 5.342385715613540 Change is -0.000000000000763 Root 70 : 5.483523702855182 Change is -0.000000000000511 Root 71 : 5.497186053145268 Change is -0.000000000000013 Root 72 : 5.532203214112150 Change is -0.000000000000001 Root 73 : 5.620806990507602 Change is -0.000000000000304 Root 74 : 5.638023644592285 Change is -0.000000000000066 Root 75 : 5.638830711541059 Change is -0.000000000001328 Root 76 : 5.667133682464993 Change is -0.000000000000144 Root 77 : 5.673955397729073 Change is -0.000000000000307 Root 78 : 5.739325518523867 Change is -0.000000000000751 Root 79 : 5.751893481803381 Change is -0.000000000000024 Root 80 : 5.763152290830906 Change is -0.000000000000126 Root 81 : 5.785709452204106 Change is 0.000000000000033 Root 82 : 5.790985490527437 Change is -0.000000000000134 Root 83 : 5.877650989020623 Change is -0.000000000008895 Root 84 : 5.890179045136540 Change is -0.000000000005915 Root 85 : 5.942656796317422 Change is -0.000000000004297 Root 86 : 5.950936218607434 Change is 0.000000000000036 Root 87 : 6.024200952131782 Change is -0.000000000000695 Root 88 : 6.025133619009395 Change is -0.000000000000025 Root 89 : 6.033354976622358 Change is -0.000000000000019 Root 90 : 6.065643353426582 Change is -0.000000000011294 Root 91 : 6.071852350129522 Change is -0.000000000000177 Root 92 : 6.107183889990280 Change is -0.000000000002544 Root 93 : 6.127041535818051 Change is -0.000000000000300 Root 94 : 6.130417190934802 Change is -0.000000000000296 Root 95 : 6.157081603394984 Change is -0.000000000000199 Root 96 : 6.159465482981458 Change is -0.000000000000137 Root 97 : 6.199331618913932 Change is -0.000000000000123 Root 98 : 6.219584309715465 Change is -0.000000000000089 Root 99 : 6.278337792490899 Change is -0.000000000014458 Root 100 : 6.297193674839590 Change is -0.000000000220615 Iteration 9 Dimension 675 NMult 5419 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000161282 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001002299799 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000025443 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000132145 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000101588 Root 47 not converged, maximum delta is 0.000001000125793 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001003156158 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000124808 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000235423 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000219197 Root 83 has converged. Root 84 not converged, maximum delta is 0.000001002667785 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003602091 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001001754144 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000018004 Root 96 not converged, maximum delta is 0.000001000010865 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001005108948 Root 100 not converged, maximum delta is 0.000013485831271 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438327 Change is -0.000000000000581 Root 2 : 0.879666641305839 Change is -0.000000000000023 Root 3 : 1.262067395218439 Change is -0.000000000000339 Root 4 : 1.278512338762186 Change is 0.000000000000290 Root 5 : 1.569823465758426 Change is -0.000000000000045 Root 6 : 2.397375241216042 Change is 0.000000000000205 Root 7 : 2.403170648689271 Change is -0.000000000000053 Root 8 : 2.459710147095907 Change is 0.000000000000150 Root 9 : 2.608493175101383 Change is 0.000000000000052 Root 10 : 2.623556267384397 Change is -0.000000000000068 Root 11 : 2.633418801104550 Change is 0.000000000000061 Root 12 : 2.633927845501809 Change is 0.000000000000091 Root 13 : 2.637215966223994 Change is -0.000000000000077 Root 14 : 2.958271941739261 Change is -0.000000000000106 Root 15 : 2.960623558001289 Change is 0.000000000000039 Root 16 : 3.073883791263980 Change is -0.000000000000039 Root 17 : 3.251797783349332 Change is 0.000000000000084 Root 18 : 3.252149561934577 Change is -0.000000000000146 Root 19 : 3.255018631370087 Change is 0.000000000000062 Root 20 : 3.273130179420123 Change is 0.000000000000083 Root 21 : 3.438756965081963 Change is -0.000000000000100 Root 22 : 3.589299491598815 Change is 0.000000000000108 Root 23 : 3.681235206645499 Change is -0.000000000000030 Root 24 : 3.710340585086432 Change is 0.000000000000031 Root 25 : 3.721139930636662 Change is -0.000000000000219 Root 26 : 3.766371687909862 Change is 0.000000000000002 Root 27 : 3.871945556366544 Change is 0.000000000000091 Root 28 : 4.032223870283133 Change is -0.000000000000196 Root 29 : 4.034585342273629 Change is 0.000000000000002 Root 30 : 4.070860264908868 Change is -0.000000000000067 Root 31 : 4.128345307862093 Change is -0.000000000000190 Root 32 : 4.232456782387765 Change is -0.000000000000067 Root 33 : 4.248704941937092 Change is -0.000000000000100 Root 34 : 4.263755326762170 Change is -0.000000000000026 Root 35 : 4.267283000052603 Change is -0.000000000000696 Root 36 : 4.289231550724852 Change is -0.000000000000045 Root 37 : 4.405490772639160 Change is 0.000000000000049 Root 38 : 4.410872263766025 Change is 0.000000000000027 Root 39 : 4.445526417293187 Change is -0.000000000000008 Root 40 : 4.452597458291708 Change is -0.000000000000276 Root 41 : 4.458655852157081 Change is 0.000000000000033 Root 42 : 4.460080490552400 Change is -0.000000000000039 Root 43 : 4.583445369503328 Change is 0.000000000000017 Root 44 : 4.584109276513434 Change is -0.000000000000036 Root 45 : 4.585808618685832 Change is 0.000000000000009 Root 46 : 4.665285003693326 Change is -0.000000000000085 Root 47 : 4.709828455422584 Change is -0.000000000000035 Root 48 : 4.740061714185241 Change is -0.000000000000014 Root 49 : 4.748756711334116 Change is -0.000000000000955 Root 50 : 4.753079741121065 Change is -0.000000000000799 Root 51 : 4.757651993866261 Change is -0.000000000000052 Root 52 : 4.769405185999770 Change is -0.000000000000545 Root 53 : 4.879728777638420 Change is -0.000000000000025 Root 54 : 4.902335537523668 Change is -0.000000000000060 Root 55 : 4.911685567173127 Change is -0.000000000000031 Root 56 : 4.934773813415187 Change is -0.000000000000572 Root 57 : 4.963679596059979 Change is -0.000000000000228 Root 58 : 5.013685934617774 Change is -0.000000000000047 Root 59 : 5.017720537890486 Change is 0.000000000000011 Root 60 : 5.027910550034758 Change is -0.000000000000033 Root 61 : 5.062451436022952 Change is -0.000000000000178 Root 62 : 5.068581364973627 Change is -0.000000000000110 Root 63 : 5.076537217243926 Change is -0.000000000000004 Root 64 : 5.189708356688884 Change is 0.000000000000080 Root 65 : 5.233433756846942 Change is -0.000000000000008 Root 66 : 5.263467944264803 Change is 0.000000000000046 Root 67 : 5.282734393274549 Change is -0.000000000000005 Root 68 : 5.325664035932520 Change is 0.000000000000088 Root 69 : 5.342385715613310 Change is -0.000000000000230 Root 70 : 5.483523702855188 Change is 0.000000000000007 Root 71 : 5.497186053145229 Change is -0.000000000000039 Root 72 : 5.532203214112122 Change is -0.000000000000028 Root 73 : 5.620806990507487 Change is -0.000000000000116 Root 74 : 5.638023644592212 Change is -0.000000000000073 Root 75 : 5.638830711540994 Change is -0.000000000000065 Root 76 : 5.667133682464963 Change is -0.000000000000029 Root 77 : 5.673955397729027 Change is -0.000000000000046 Root 78 : 5.739325518523894 Change is 0.000000000000026 Root 79 : 5.751893481802904 Change is -0.000000000000477 Root 80 : 5.763152290830904 Change is -0.000000000000002 Root 81 : 5.785709452203992 Change is -0.000000000000113 Root 82 : 5.790985490527382 Change is -0.000000000000054 Root 83 : 5.877650989019957 Change is -0.000000000000666 Root 84 : 5.890179045124646 Change is -0.000000000011893 Root 85 : 5.942656796316073 Change is -0.000000000001349 Root 86 : 5.950936218607358 Change is -0.000000000000076 Root 87 : 6.024200952131848 Change is 0.000000000000066 Root 88 : 6.025133619009303 Change is -0.000000000000092 Root 89 : 6.033354976622320 Change is -0.000000000000038 Root 90 : 6.065643353423789 Change is -0.000000000002793 Root 91 : 6.071852350129457 Change is -0.000000000000065 Root 92 : 6.107183889985593 Change is -0.000000000004686 Root 93 : 6.127041535817312 Change is -0.000000000000739 Root 94 : 6.130417190933684 Change is -0.000000000001118 Root 95 : 6.157081603394909 Change is -0.000000000000075 Root 96 : 6.159465482981046 Change is -0.000000000000412 Root 97 : 6.199331618913845 Change is -0.000000000000088 Root 98 : 6.219584309715389 Change is -0.000000000000076 Root 99 : 6.278337792483289 Change is -0.000000000007609 Root 100 : 6.297193674623363 Change is -0.000000000216226 Iteration 10 Dimension 691 NMult 5435 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000112590 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000291110 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000041901 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000050308 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000025200 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000043183 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000014228 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000028629 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000006304 Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000540151 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000751919 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000008344 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001212248969 Root 100 not converged, maximum delta is 0.000017153913718 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439149 Change is 0.000000000000822 Root 2 : 0.879666641306799 Change is 0.000000000000961 Root 3 : 1.262067395218681 Change is 0.000000000000242 Root 4 : 1.278512338761156 Change is -0.000000000001030 Root 5 : 1.569823465758236 Change is -0.000000000000190 Root 6 : 2.397375241215649 Change is -0.000000000000393 Root 7 : 2.403170648689259 Change is -0.000000000000011 Root 8 : 2.459710147095748 Change is -0.000000000000159 Root 9 : 2.608493175101186 Change is -0.000000000000197 Root 10 : 2.623556267384222 Change is -0.000000000000175 Root 11 : 2.633418801103968 Change is -0.000000000000582 Root 12 : 2.633927845501595 Change is -0.000000000000214 Root 13 : 2.637215966223769 Change is -0.000000000000225 Root 14 : 2.958271941739261 Change is 0.000000000000000 Root 15 : 2.960623558001107 Change is -0.000000000000183 Root 16 : 3.073883791263792 Change is -0.000000000000188 Root 17 : 3.251797783349240 Change is -0.000000000000092 Root 18 : 3.252149561934467 Change is -0.000000000000111 Root 19 : 3.255018631369875 Change is -0.000000000000212 Root 20 : 3.273130179419995 Change is -0.000000000000128 Root 21 : 3.438756965082042 Change is 0.000000000000079 Root 22 : 3.589299491598667 Change is -0.000000000000148 Root 23 : 3.681235206645488 Change is -0.000000000000011 Root 24 : 3.710340585086392 Change is -0.000000000000040 Root 25 : 3.721139930636506 Change is -0.000000000000156 Root 26 : 3.766371687909855 Change is -0.000000000000007 Root 27 : 3.871945556366450 Change is -0.000000000000094 Root 28 : 4.032223870282975 Change is -0.000000000000158 Root 29 : 4.034585342273514 Change is -0.000000000000115 Root 30 : 4.070860264908734 Change is -0.000000000000134 Root 31 : 4.128345307861984 Change is -0.000000000000109 Root 32 : 4.232456782387727 Change is -0.000000000000039 Root 33 : 4.248704941936939 Change is -0.000000000000153 Root 34 : 4.263755326762054 Change is -0.000000000000115 Root 35 : 4.267283000052488 Change is -0.000000000000115 Root 36 : 4.289231550724733 Change is -0.000000000000119 Root 37 : 4.405490772639015 Change is -0.000000000000145 Root 38 : 4.410872263765905 Change is -0.000000000000122 Root 39 : 4.445526417293112 Change is -0.000000000000075 Root 40 : 4.452597458291671 Change is -0.000000000000038 Root 41 : 4.458655852156923 Change is -0.000000000000158 Root 42 : 4.460080490552274 Change is -0.000000000000126 Root 43 : 4.583445369503201 Change is -0.000000000000127 Root 44 : 4.584109276513390 Change is -0.000000000000045 Root 45 : 4.585808618685730 Change is -0.000000000000101 Root 46 : 4.665285003692875 Change is -0.000000000000450 Root 47 : 4.709828455422143 Change is -0.000000000000442 Root 48 : 4.740061714185154 Change is -0.000000000000087 Root 49 : 4.748756711333798 Change is -0.000000000000318 Root 50 : 4.753079741121006 Change is -0.000000000000059 Root 51 : 4.757651993866150 Change is -0.000000000000111 Root 52 : 4.769405185999645 Change is -0.000000000000125 Root 53 : 4.879728777638273 Change is -0.000000000000147 Root 54 : 4.902335537523565 Change is -0.000000000000103 Root 55 : 4.911685567172992 Change is -0.000000000000135 Root 56 : 4.934773813415068 Change is -0.000000000000119 Root 57 : 4.963679596059877 Change is -0.000000000000102 Root 58 : 5.013685934617715 Change is -0.000000000000060 Root 59 : 5.017720537890470 Change is -0.000000000000016 Root 60 : 5.027910550034693 Change is -0.000000000000065 Root 61 : 5.062451436023006 Change is 0.000000000000054 Root 62 : 5.068581364973561 Change is -0.000000000000066 Root 63 : 5.076537217243782 Change is -0.000000000000144 Root 64 : 5.189708356688766 Change is -0.000000000000118 Root 65 : 5.233433756846559 Change is -0.000000000000383 Root 66 : 5.263467944264641 Change is -0.000000000000162 Root 67 : 5.282734393274423 Change is -0.000000000000126 Root 68 : 5.325664035932344 Change is -0.000000000000176 Root 69 : 5.342385715613184 Change is -0.000000000000126 Root 70 : 5.483523702855019 Change is -0.000000000000170 Root 71 : 5.497186053145119 Change is -0.000000000000110 Root 72 : 5.532203214111981 Change is -0.000000000000142 Root 73 : 5.620806990507091 Change is -0.000000000000396 Root 74 : 5.638023644592174 Change is -0.000000000000039 Root 75 : 5.638830711540717 Change is -0.000000000000277 Root 76 : 5.667133682464851 Change is -0.000000000000113 Root 77 : 5.673955397728817 Change is -0.000000000000210 Root 78 : 5.739325518523730 Change is -0.000000000000165 Root 79 : 5.751893481802771 Change is -0.000000000000133 Root 80 : 5.763152290830801 Change is -0.000000000000103 Root 81 : 5.785709452203934 Change is -0.000000000000059 Root 82 : 5.790985490526649 Change is -0.000000000000734 Root 83 : 5.877650989019781 Change is -0.000000000000176 Root 84 : 5.890179045118120 Change is -0.000000000006527 Root 85 : 5.942656796315881 Change is -0.000000000000192 Root 86 : 5.950936218607202 Change is -0.000000000000156 Root 87 : 6.024200952131681 Change is -0.000000000000166 Root 88 : 6.025133619009192 Change is -0.000000000000112 Root 89 : 6.033354976622197 Change is -0.000000000000122 Root 90 : 6.065643353423141 Change is -0.000000000000647 Root 91 : 6.071852350129294 Change is -0.000000000000162 Root 92 : 6.107183889984623 Change is -0.000000000000970 Root 93 : 6.127041535816653 Change is -0.000000000000659 Root 94 : 6.130417190933370 Change is -0.000000000000314 Root 95 : 6.157081603394694 Change is -0.000000000000214 Root 96 : 6.159465482979978 Change is -0.000000000001069 Root 97 : 6.199331618913638 Change is -0.000000000000207 Root 98 : 6.219584309715307 Change is -0.000000000000082 Root 99 : 6.278337792477194 Change is -0.000000000006096 Root 100 : 6.297193674393028 Change is -0.000000000230336 Iteration 11 Dimension 702 NMult 5446 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000119023 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000021716 Root 7 not converged, maximum delta is 0.000001000059334 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000014057 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000007787 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000025244 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001003318075 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000003584 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001001229013 Root 93 not converged, maximum delta is 0.000001000076779 Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000344120 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001748957972 Root 100 not converged, maximum delta is 0.000025802100787 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438932 Change is -0.000000000000217 Root 2 : 0.879666641306783 Change is -0.000000000000017 Root 3 : 1.262067395218350 Change is -0.000000000000331 Root 4 : 1.278512338761284 Change is 0.000000000000128 Root 5 : 1.569823465758222 Change is -0.000000000000013 Root 6 : 2.397375241215314 Change is -0.000000000000334 Root 7 : 2.403170648689187 Change is -0.000000000000073 Root 8 : 2.459710147095989 Change is 0.000000000000241 Root 9 : 2.608493175100963 Change is -0.000000000000223 Root 10 : 2.623556267384259 Change is 0.000000000000037 Root 11 : 2.633418801103823 Change is -0.000000000000145 Root 12 : 2.633927845501577 Change is -0.000000000000018 Root 13 : 2.637215966223921 Change is 0.000000000000152 Root 14 : 2.958271941739290 Change is 0.000000000000030 Root 15 : 2.960623558001201 Change is 0.000000000000094 Root 16 : 3.073883791263396 Change is -0.000000000000396 Root 17 : 3.251797783349271 Change is 0.000000000000031 Root 18 : 3.252149561934496 Change is 0.000000000000029 Root 19 : 3.255018631369806 Change is -0.000000000000069 Root 20 : 3.273130179419984 Change is -0.000000000000011 Root 21 : 3.438756965081879 Change is -0.000000000000163 Root 22 : 3.589299491598811 Change is 0.000000000000144 Root 23 : 3.681235206645313 Change is -0.000000000000175 Root 24 : 3.710340585086375 Change is -0.000000000000017 Root 25 : 3.721139930636470 Change is -0.000000000000036 Root 26 : 3.766371687909789 Change is -0.000000000000066 Root 27 : 3.871945556366363 Change is -0.000000000000088 Root 28 : 4.032223870282981 Change is 0.000000000000006 Root 29 : 4.034585342273497 Change is -0.000000000000017 Root 30 : 4.070860264908748 Change is 0.000000000000014 Root 31 : 4.128345307862011 Change is 0.000000000000026 Root 32 : 4.232456782387653 Change is -0.000000000000073 Root 33 : 4.248704941936948 Change is 0.000000000000009 Root 34 : 4.263755326761989 Change is -0.000000000000066 Root 35 : 4.267283000052460 Change is -0.000000000000028 Root 36 : 4.289231550724744 Change is 0.000000000000011 Root 37 : 4.405490772638958 Change is -0.000000000000057 Root 38 : 4.410872263765822 Change is -0.000000000000082 Root 39 : 4.445526417293074 Change is -0.000000000000038 Root 40 : 4.452597458291621 Change is -0.000000000000049 Root 41 : 4.458655852156956 Change is 0.000000000000032 Root 42 : 4.460080490552264 Change is -0.000000000000009 Root 43 : 4.583445369503165 Change is -0.000000000000036 Root 44 : 4.584109276513349 Change is -0.000000000000041 Root 45 : 4.585808618685721 Change is -0.000000000000009 Root 46 : 4.665285003692777 Change is -0.000000000000098 Root 47 : 4.709828455422064 Change is -0.000000000000078 Root 48 : 4.740061714185076 Change is -0.000000000000079 Root 49 : 4.748756711333687 Change is -0.000000000000111 Root 50 : 4.753079741120941 Change is -0.000000000000065 Root 51 : 4.757651993866170 Change is 0.000000000000020 Root 52 : 4.769405185999643 Change is -0.000000000000002 Root 53 : 4.879728777638228 Change is -0.000000000000046 Root 54 : 4.902335537523538 Change is -0.000000000000028 Root 55 : 4.911685567172951 Change is -0.000000000000041 Root 56 : 4.934773813415071 Change is 0.000000000000003 Root 57 : 4.963679596059811 Change is -0.000000000000066 Root 58 : 5.013685934617627 Change is -0.000000000000088 Root 59 : 5.017720537890281 Change is -0.000000000000188 Root 60 : 5.027910550034616 Change is -0.000000000000076 Root 61 : 5.062451436022921 Change is -0.000000000000085 Root 62 : 5.068581364973471 Change is -0.000000000000090 Root 63 : 5.076537217243779 Change is -0.000000000000002 Root 64 : 5.189708356688679 Change is -0.000000000000087 Root 65 : 5.233433756846486 Change is -0.000000000000073 Root 66 : 5.263467944264571 Change is -0.000000000000070 Root 67 : 5.282734393274392 Change is -0.000000000000031 Root 68 : 5.325664035932271 Change is -0.000000000000073 Root 69 : 5.342385715613093 Change is -0.000000000000091 Root 70 : 5.483523702854951 Change is -0.000000000000067 Root 71 : 5.497186053145083 Change is -0.000000000000035 Root 72 : 5.532203214111945 Change is -0.000000000000035 Root 73 : 5.620806990505004 Change is -0.000000000002087 Root 74 : 5.638023644592048 Change is -0.000000000000126 Root 75 : 5.638830711540458 Change is -0.000000000000259 Root 76 : 5.667133682464835 Change is -0.000000000000016 Root 77 : 5.673955397728767 Change is -0.000000000000051 Root 78 : 5.739325518523626 Change is -0.000000000000103 Root 79 : 5.751893481802667 Change is -0.000000000000104 Root 80 : 5.763152290830782 Change is -0.000000000000020 Root 81 : 5.785709452203484 Change is -0.000000000000449 Root 82 : 5.790985490526650 Change is 0.000000000000002 Root 83 : 5.877650989019608 Change is -0.000000000000172 Root 84 : 5.890179045111427 Change is -0.000000000006692 Root 85 : 5.942656796315808 Change is -0.000000000000073 Root 86 : 5.950936218607136 Change is -0.000000000000066 Root 87 : 6.024200952131587 Change is -0.000000000000094 Root 88 : 6.025133619009094 Change is -0.000000000000097 Root 89 : 6.033354976622162 Change is -0.000000000000036 Root 90 : 6.065643353423110 Change is -0.000000000000032 Root 91 : 6.071852350129276 Change is -0.000000000000019 Root 92 : 6.107183889983114 Change is -0.000000000001510 Root 93 : 6.127041535815315 Change is -0.000000000001338 Root 94 : 6.130417190932822 Change is -0.000000000000548 Root 95 : 6.157081603394553 Change is -0.000000000000141 Root 96 : 6.159465482979723 Change is -0.000000000000255 Root 97 : 6.199331618911897 Change is -0.000000000001741 Root 98 : 6.219584309715176 Change is -0.000000000000131 Root 99 : 6.278337792470446 Change is -0.000000000006748 Root 100 : 6.297193674086903 Change is -0.000000000306124 Iteration 12 Dimension 713 NMult 5457 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000002789 Root 6 not converged, maximum delta is 0.000001000307924 Root 7 not converged, maximum delta is 0.000001000002642 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000066206 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000027497 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000026982 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000049790 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000623755 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000108666 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000193121 Root 84 not converged, maximum delta is 0.000001008507976 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000345592 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 not converged, maximum delta is 0.000001001097204 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000002389245523 Root 100 not converged, maximum delta is 0.000046647539502 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438799 Change is -0.000000000000132 Root 2 : 0.879666641306727 Change is -0.000000000000055 Root 3 : 1.262067395218876 Change is 0.000000000000526 Root 4 : 1.278512338761703 Change is 0.000000000000419 Root 5 : 1.569823465757717 Change is -0.000000000000506 Root 6 : 2.397375241215435 Change is 0.000000000000121 Root 7 : 2.403170648688884 Change is -0.000000000000302 Root 8 : 2.459710147095807 Change is -0.000000000000182 Root 9 : 2.608493175101032 Change is 0.000000000000069 Root 10 : 2.623556267384400 Change is 0.000000000000141 Root 11 : 2.633418801103937 Change is 0.000000000000115 Root 12 : 2.633927845501677 Change is 0.000000000000100 Root 13 : 2.637215966223876 Change is -0.000000000000045 Root 14 : 2.958271941739232 Change is -0.000000000000059 Root 15 : 2.960623558001116 Change is -0.000000000000085 Root 16 : 3.073883791263120 Change is -0.000000000000276 Root 17 : 3.251797783349274 Change is 0.000000000000003 Root 18 : 3.252149561934524 Change is 0.000000000000028 Root 19 : 3.255018631369850 Change is 0.000000000000045 Root 20 : 3.273130179420001 Change is 0.000000000000017 Root 21 : 3.438756965081880 Change is 0.000000000000001 Root 22 : 3.589299491598750 Change is -0.000000000000061 Root 23 : 3.681235206645393 Change is 0.000000000000080 Root 24 : 3.710340585086372 Change is -0.000000000000003 Root 25 : 3.721139930636578 Change is 0.000000000000107 Root 26 : 3.766371687909785 Change is -0.000000000000005 Root 27 : 3.871945556366393 Change is 0.000000000000031 Root 28 : 4.032223870282912 Change is -0.000000000000069 Root 29 : 4.034585342273497 Change is -0.000000000000002 Root 30 : 4.070860264908753 Change is 0.000000000000006 Root 31 : 4.128345307861920 Change is -0.000000000000090 Root 32 : 4.232456782386667 Change is -0.000000000000987 Root 33 : 4.248704941936825 Change is -0.000000000000122 Root 34 : 4.263755326761975 Change is -0.000000000000014 Root 35 : 4.267283000052472 Change is 0.000000000000011 Root 36 : 4.289231550724752 Change is 0.000000000000008 Root 37 : 4.405490772638982 Change is 0.000000000000025 Root 38 : 4.410872263765858 Change is 0.000000000000035 Root 39 : 4.445526417293062 Change is -0.000000000000012 Root 40 : 4.452597458291631 Change is 0.000000000000009 Root 41 : 4.458655852156947 Change is -0.000000000000008 Root 42 : 4.460080490552204 Change is -0.000000000000060 Root 43 : 4.583445369503135 Change is -0.000000000000029 Root 44 : 4.584109276513324 Change is -0.000000000000025 Root 45 : 4.585808618685697 Change is -0.000000000000024 Root 46 : 4.665285003692821 Change is 0.000000000000044 Root 47 : 4.709828455422122 Change is 0.000000000000057 Root 48 : 4.740061714185151 Change is 0.000000000000075 Root 49 : 4.748756711333752 Change is 0.000000000000064 Root 50 : 4.753079741120946 Change is 0.000000000000004 Root 51 : 4.757651993866150 Change is -0.000000000000020 Root 52 : 4.769405185999626 Change is -0.000000000000017 Root 53 : 4.879728777638268 Change is 0.000000000000040 Root 54 : 4.902335537523480 Change is -0.000000000000057 Root 55 : 4.911685567172972 Change is 0.000000000000022 Root 56 : 4.934773813415125 Change is 0.000000000000054 Root 57 : 4.963679596059853 Change is 0.000000000000042 Root 58 : 5.013685934617632 Change is 0.000000000000005 Root 59 : 5.017720537890346 Change is 0.000000000000064 Root 60 : 5.027910550034674 Change is 0.000000000000057 Root 61 : 5.062451436022857 Change is -0.000000000000064 Root 62 : 5.068581364973513 Change is 0.000000000000042 Root 63 : 5.076537217243779 Change is 0.000000000000000 Root 64 : 5.189708356688721 Change is 0.000000000000042 Root 65 : 5.233433756846543 Change is 0.000000000000057 Root 66 : 5.263467944264582 Change is 0.000000000000011 Root 67 : 5.282734393274390 Change is -0.000000000000002 Root 68 : 5.325664035932308 Change is 0.000000000000037 Root 69 : 5.342385715613108 Change is 0.000000000000015 Root 70 : 5.483523702854921 Change is -0.000000000000030 Root 71 : 5.497186053145069 Change is -0.000000000000014 Root 72 : 5.532203214111985 Change is 0.000000000000041 Root 73 : 5.620806990504926 Change is -0.000000000000078 Root 74 : 5.638023644592075 Change is 0.000000000000028 Root 75 : 5.638830711540459 Change is 0.000000000000002 Root 76 : 5.667133682464770 Change is -0.000000000000065 Root 77 : 5.673955397728782 Change is 0.000000000000016 Root 78 : 5.739325518523654 Change is 0.000000000000028 Root 79 : 5.751893481802723 Change is 0.000000000000057 Root 80 : 5.763152290830734 Change is -0.000000000000048 Root 81 : 5.785709452203498 Change is 0.000000000000014 Root 82 : 5.790985490526649 Change is -0.000000000000002 Root 83 : 5.877650989019469 Change is -0.000000000000140 Root 84 : 5.890179045105064 Change is -0.000000000006365 Root 85 : 5.942656796315798 Change is -0.000000000000011 Root 86 : 5.950936218606811 Change is -0.000000000000325 Root 87 : 6.024200952131662 Change is 0.000000000000075 Root 88 : 6.025133619009186 Change is 0.000000000000091 Root 89 : 6.033354976622187 Change is 0.000000000000025 Root 90 : 6.065643353423072 Change is -0.000000000000038 Root 91 : 6.071852350129314 Change is 0.000000000000039 Root 92 : 6.107183889981749 Change is -0.000000000001365 Root 93 : 6.127041535811657 Change is -0.000000000003658 Root 94 : 6.130417190932372 Change is -0.000000000000450 Root 95 : 6.157081603394438 Change is -0.000000000000115 Root 96 : 6.159465482978828 Change is -0.000000000000896 Root 97 : 6.199331618911885 Change is -0.000000000000011 Root 98 : 6.219584309715069 Change is -0.000000000000106 Root 99 : 6.278337792463243 Change is -0.000000000007203 Root 100 : 6.297193673574992 Change is -0.000000000511911 Iteration 13 Dimension 725 NMult 5469 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000076591 Root 5 not converged, maximum delta is 0.000001000002785 Root 6 not converged, maximum delta is 0.000001000041396 Root 7 not converged, maximum delta is 0.000001000002643 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000216135 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000249173 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000016589 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001006101916 Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001001004147 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000053134 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001009169793 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000561254 Root 87 not converged, maximum delta is 0.000001000109996 Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000466485 Root 93 not converged, maximum delta is 0.000001000339124 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000002808721692 Root 100 not converged, maximum delta is 0.000075583119167 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438790 Change is -0.000000000000009 Root 2 : 0.879666641306901 Change is 0.000000000000173 Root 3 : 1.262067395217807 Change is -0.000000000001068 Root 4 : 1.278512338760794 Change is -0.000000000000909 Root 5 : 1.569823465757758 Change is 0.000000000000042 Root 6 : 2.397375241215338 Change is -0.000000000000097 Root 7 : 2.403170648688753 Change is -0.000000000000131 Root 8 : 2.459710147095752 Change is -0.000000000000055 Root 9 : 2.608493175100903 Change is -0.000000000000128 Root 10 : 2.623556267384008 Change is -0.000000000000392 Root 11 : 2.633418801103848 Change is -0.000000000000090 Root 12 : 2.633927845501562 Change is -0.000000000000114 Root 13 : 2.637215966223883 Change is 0.000000000000006 Root 14 : 2.958271941739118 Change is -0.000000000000114 Root 15 : 2.960623558001061 Change is -0.000000000000055 Root 16 : 3.073883791263138 Change is 0.000000000000017 Root 17 : 3.251797783349091 Change is -0.000000000000184 Root 18 : 3.252149561934448 Change is -0.000000000000076 Root 19 : 3.255018631369874 Change is 0.000000000000023 Root 20 : 3.273130179419803 Change is -0.000000000000198 Root 21 : 3.438756965081796 Change is -0.000000000000083 Root 22 : 3.589299491598282 Change is -0.000000000000468 Root 23 : 3.681235206645266 Change is -0.000000000000127 Root 24 : 3.710340585086279 Change is -0.000000000000093 Root 25 : 3.721139930636508 Change is -0.000000000000069 Root 26 : 3.766371687909673 Change is -0.000000000000112 Root 27 : 3.871945556366359 Change is -0.000000000000034 Root 28 : 4.032223870282908 Change is -0.000000000000003 Root 29 : 4.034585342273449 Change is -0.000000000000048 Root 30 : 4.070860264908782 Change is 0.000000000000028 Root 31 : 4.128345307861955 Change is 0.000000000000035 Root 32 : 4.232456782386707 Change is 0.000000000000042 Root 33 : 4.248704941936745 Change is -0.000000000000081 Root 34 : 4.263755326762021 Change is 0.000000000000046 Root 35 : 4.267283000052434 Change is -0.000000000000038 Root 36 : 4.289231550724717 Change is -0.000000000000035 Root 37 : 4.405490772638960 Change is -0.000000000000023 Root 38 : 4.410872263764873 Change is -0.000000000000984 Root 39 : 4.445526417293033 Change is -0.000000000000029 Root 40 : 4.452597458291561 Change is -0.000000000000069 Root 41 : 4.458655852156835 Change is -0.000000000000112 Root 42 : 4.460080490552201 Change is -0.000000000000003 Root 43 : 4.583445369503159 Change is 0.000000000000023 Root 44 : 4.584109276513303 Change is -0.000000000000021 Root 45 : 4.585808618685729 Change is 0.000000000000032 Root 46 : 4.665285003692707 Change is -0.000000000000113 Root 47 : 4.709828455422059 Change is -0.000000000000063 Root 48 : 4.740061714185026 Change is -0.000000000000125 Root 49 : 4.748756711333769 Change is 0.000000000000017 Root 50 : 4.753079741120950 Change is 0.000000000000005 Root 51 : 4.757651993866123 Change is -0.000000000000028 Root 52 : 4.769405185999575 Change is -0.000000000000051 Root 53 : 4.879728777638245 Change is -0.000000000000022 Root 54 : 4.902335537523475 Change is -0.000000000000005 Root 55 : 4.911685567172928 Change is -0.000000000000045 Root 56 : 4.934773813414969 Change is -0.000000000000156 Root 57 : 4.963679596059838 Change is -0.000000000000014 Root 58 : 5.013685934617706 Change is 0.000000000000074 Root 59 : 5.017720537890356 Change is 0.000000000000010 Root 60 : 5.027910550034644 Change is -0.000000000000030 Root 61 : 5.062451436022892 Change is 0.000000000000035 Root 62 : 5.068581364973538 Change is 0.000000000000025 Root 63 : 5.076537217243233 Change is -0.000000000000546 Root 64 : 5.189708356688596 Change is -0.000000000000125 Root 65 : 5.233433756846321 Change is -0.000000000000222 Root 66 : 5.263467944264629 Change is 0.000000000000048 Root 67 : 5.282734393274408 Change is 0.000000000000017 Root 68 : 5.325664035932245 Change is -0.000000000000063 Root 69 : 5.342385715613014 Change is -0.000000000000094 Root 70 : 5.483523702854895 Change is -0.000000000000026 Root 71 : 5.497186053145074 Change is 0.000000000000005 Root 72 : 5.532203214111987 Change is 0.000000000000002 Root 73 : 5.620806990504756 Change is -0.000000000000171 Root 74 : 5.638023644590614 Change is -0.000000000001461 Root 75 : 5.638830711540348 Change is -0.000000000000111 Root 76 : 5.667133682464748 Change is -0.000000000000023 Root 77 : 5.673955397728766 Change is -0.000000000000017 Root 78 : 5.739325518523597 Change is -0.000000000000057 Root 79 : 5.751893481802712 Change is -0.000000000000011 Root 80 : 5.763152290830672 Change is -0.000000000000061 Root 81 : 5.785709452203503 Change is 0.000000000000005 Root 82 : 5.790985490526688 Change is 0.000000000000039 Root 83 : 5.877650989019401 Change is -0.000000000000068 Root 84 : 5.890179045098964 Change is -0.000000000006100 Root 85 : 5.942656796315780 Change is -0.000000000000018 Root 86 : 5.950936218606788 Change is -0.000000000000023 Root 87 : 6.024200952131601 Change is -0.000000000000061 Root 88 : 6.025133619009075 Change is -0.000000000000110 Root 89 : 6.033354976622204 Change is 0.000000000000017 Root 90 : 6.065643353423034 Change is -0.000000000000038 Root 91 : 6.071852350129331 Change is 0.000000000000017 Root 92 : 6.107183889980930 Change is -0.000000000000819 Root 93 : 6.127041535810529 Change is -0.000000000001128 Root 94 : 6.130417190932323 Change is -0.000000000000048 Root 95 : 6.157081603394452 Change is 0.000000000000014 Root 96 : 6.159465482978867 Change is 0.000000000000039 Root 97 : 6.199331618911876 Change is -0.000000000000009 Root 98 : 6.219584309715026 Change is -0.000000000000043 Root 99 : 6.278337792455157 Change is -0.000000000008086 Root 100 : 6.297193672786860 Change is -0.000000000788132 Iteration 14 Dimension 739 NMult 5483 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000022250 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000043519 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000024821 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000156102 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000381299 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000882990 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001002534530 Root 84 not converged, maximum delta is 0.000001000491516 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000200742 Root 92 has converged. Root 93 not converged, maximum delta is 0.000001000333278 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000036016 Root 96 not converged, maximum delta is 0.000001000589912 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001731575103 Root 100 not converged, maximum delta is 0.000069325359319 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438868 Change is 0.000000000000078 Root 2 : 0.879666641305607 Change is -0.000000000001293 Root 3 : 1.262067395218016 Change is 0.000000000000209 Root 4 : 1.278512338761363 Change is 0.000000000000569 Root 5 : 1.569823465758165 Change is 0.000000000000407 Root 6 : 2.397375241215220 Change is -0.000000000000118 Root 7 : 2.403170648688357 Change is -0.000000000000396 Root 8 : 2.459710147095704 Change is -0.000000000000048 Root 9 : 2.608493175100774 Change is -0.000000000000130 Root 10 : 2.623556267384109 Change is 0.000000000000100 Root 11 : 2.633418801103715 Change is -0.000000000000133 Root 12 : 2.633927845501462 Change is -0.000000000000101 Root 13 : 2.637215966224066 Change is 0.000000000000184 Root 14 : 2.958271941739243 Change is 0.000000000000125 Root 15 : 2.960623558001098 Change is 0.000000000000037 Root 16 : 3.073883791263119 Change is -0.000000000000019 Root 17 : 3.251797783349197 Change is 0.000000000000106 Root 18 : 3.252149561934481 Change is 0.000000000000033 Root 19 : 3.255018631369879 Change is 0.000000000000005 Root 20 : 3.273130179419887 Change is 0.000000000000084 Root 21 : 3.438756965081847 Change is 0.000000000000050 Root 22 : 3.589299491598227 Change is -0.000000000000054 Root 23 : 3.681235206645262 Change is -0.000000000000004 Root 24 : 3.710340585086175 Change is -0.000000000000104 Root 25 : 3.721139930636401 Change is -0.000000000000106 Root 26 : 3.766371687909755 Change is 0.000000000000082 Root 27 : 3.871945556366307 Change is -0.000000000000053 Root 28 : 4.032223870282888 Change is -0.000000000000020 Root 29 : 4.034585342273446 Change is -0.000000000000003 Root 30 : 4.070860264908791 Change is 0.000000000000009 Root 31 : 4.128345307861893 Change is -0.000000000000063 Root 32 : 4.232456782386657 Change is -0.000000000000051 Root 33 : 4.248704941936757 Change is 0.000000000000012 Root 34 : 4.263755326761874 Change is -0.000000000000147 Root 35 : 4.267283000052383 Change is -0.000000000000051 Root 36 : 4.289231550724684 Change is -0.000000000000033 Root 37 : 4.405490772639005 Change is 0.000000000000045 Root 38 : 4.410872263764618 Change is -0.000000000000256 Root 39 : 4.445526417293027 Change is -0.000000000000006 Root 40 : 4.452597458291560 Change is -0.000000000000001 Root 41 : 4.458655852156220 Change is -0.000000000000616 Root 42 : 4.460080490552142 Change is -0.000000000000060 Root 43 : 4.583445369503124 Change is -0.000000000000035 Root 44 : 4.584109276513305 Change is 0.000000000000003 Root 45 : 4.585808618685653 Change is -0.000000000000076 Root 46 : 4.665285003692806 Change is 0.000000000000098 Root 47 : 4.709828455422068 Change is 0.000000000000009 Root 48 : 4.740061714184674 Change is -0.000000000000352 Root 49 : 4.748756711333725 Change is -0.000000000000045 Root 50 : 4.753079741120922 Change is -0.000000000000028 Root 51 : 4.757651993866112 Change is -0.000000000000011 Root 52 : 4.769405185999571 Change is -0.000000000000004 Root 53 : 4.879728777638213 Change is -0.000000000000033 Root 54 : 4.902335537523448 Change is -0.000000000000027 Root 55 : 4.911685567172969 Change is 0.000000000000042 Root 56 : 4.934773813415018 Change is 0.000000000000048 Root 57 : 4.963679596059827 Change is -0.000000000000011 Root 58 : 5.013685934617681 Change is -0.000000000000025 Root 59 : 5.017720537890364 Change is 0.000000000000008 Root 60 : 5.027910550034682 Change is 0.000000000000039 Root 61 : 5.062451436022866 Change is -0.000000000000026 Root 62 : 5.068581364973492 Change is -0.000000000000045 Root 63 : 5.076537217243236 Change is 0.000000000000002 Root 64 : 5.189708356688643 Change is 0.000000000000047 Root 65 : 5.233433756846339 Change is 0.000000000000017 Root 66 : 5.263467944264614 Change is -0.000000000000016 Root 67 : 5.282734393274336 Change is -0.000000000000072 Root 68 : 5.325664035932343 Change is 0.000000000000098 Root 69 : 5.342385715613129 Change is 0.000000000000115 Root 70 : 5.483523702854900 Change is 0.000000000000006 Root 71 : 5.497186053145040 Change is -0.000000000000035 Root 72 : 5.532203214112009 Change is 0.000000000000022 Root 73 : 5.620806990504621 Change is -0.000000000000135 Root 74 : 5.638023644590574 Change is -0.000000000000039 Root 75 : 5.638830711540296 Change is -0.000000000000052 Root 76 : 5.667133682464693 Change is -0.000000000000054 Root 77 : 5.673955397728756 Change is -0.000000000000010 Root 78 : 5.739325518523597 Change is 0.000000000000000 Root 79 : 5.751893481802699 Change is -0.000000000000014 Root 80 : 5.763152290830720 Change is 0.000000000000048 Root 81 : 5.785709452203490 Change is -0.000000000000013 Root 82 : 5.790985490526690 Change is 0.000000000000002 Root 83 : 5.877650989018776 Change is -0.000000000000625 Root 84 : 5.890179045094133 Change is -0.000000000004831 Root 85 : 5.942656796315724 Change is -0.000000000000056 Root 86 : 5.950936218606654 Change is -0.000000000000134 Root 87 : 6.024200952131173 Change is -0.000000000000428 Root 88 : 6.025133619009078 Change is 0.000000000000002 Root 89 : 6.033354976622088 Change is -0.000000000000116 Root 90 : 6.065643353423038 Change is 0.000000000000004 Root 91 : 6.071852350129261 Change is -0.000000000000069 Root 92 : 6.107183889977263 Change is -0.000000000003667 Root 93 : 6.127041535809885 Change is -0.000000000000645 Root 94 : 6.130417190931785 Change is -0.000000000000539 Root 95 : 6.157081603394207 Change is -0.000000000000245 Root 96 : 6.159465482978664 Change is -0.000000000000202 Root 97 : 6.199331618911823 Change is -0.000000000000054 Root 98 : 6.219584309715025 Change is -0.000000000000002 Root 99 : 6.278337792449343 Change is -0.000000000005815 Root 100 : 6.297193672097694 Change is -0.000000000689167 Iteration 15 Dimension 750 NMult 5494 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000985522 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000615861 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001003368768 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001012939784 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000250523 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000032264 Root 91 not converged, maximum delta is 0.000001008155287 Root 92 not converged, maximum delta is 0.000001000329354 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000354101 Root 96 not converged, maximum delta is 0.000001000022916 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001002148161 Root 100 not converged, maximum delta is 0.000049317467836 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438674 Change is -0.000000000000194 Root 2 : 0.879666641306653 Change is 0.000000000001045 Root 3 : 1.262067395218028 Change is 0.000000000000012 Root 4 : 1.278512338761512 Change is 0.000000000000150 Root 5 : 1.569823465757032 Change is -0.000000000001133 Root 6 : 2.397375241215025 Change is -0.000000000000194 Root 7 : 2.403170648688273 Change is -0.000000000000085 Root 8 : 2.459710147095707 Change is 0.000000000000002 Root 9 : 2.608493175100741 Change is -0.000000000000033 Root 10 : 2.623556267383822 Change is -0.000000000000287 Root 11 : 2.633418801103713 Change is -0.000000000000002 Root 12 : 2.633927845501518 Change is 0.000000000000056 Root 13 : 2.637215966223794 Change is -0.000000000000273 Root 14 : 2.958271941739141 Change is -0.000000000000103 Root 15 : 2.960623558000995 Change is -0.000000000000103 Root 16 : 3.073883791263174 Change is 0.000000000000055 Root 17 : 3.251797783349147 Change is -0.000000000000050 Root 18 : 3.252149561934321 Change is -0.000000000000160 Root 19 : 3.255018631369716 Change is -0.000000000000163 Root 20 : 3.273130179419837 Change is -0.000000000000050 Root 21 : 3.438756965081949 Change is 0.000000000000103 Root 22 : 3.589299491598245 Change is 0.000000000000017 Root 23 : 3.681235206645259 Change is -0.000000000000004 Root 24 : 3.710340585086211 Change is 0.000000000000036 Root 25 : 3.721139930636380 Change is -0.000000000000021 Root 26 : 3.766371687909631 Change is -0.000000000000123 Root 27 : 3.871945556366290 Change is -0.000000000000017 Root 28 : 4.032223870282861 Change is -0.000000000000027 Root 29 : 4.034585342273351 Change is -0.000000000000094 Root 30 : 4.070860264908670 Change is -0.000000000000121 Root 31 : 4.128345307861739 Change is -0.000000000000153 Root 32 : 4.232456782386508 Change is -0.000000000000150 Root 33 : 4.248704941936660 Change is -0.000000000000097 Root 34 : 4.263755326761872 Change is -0.000000000000003 Root 35 : 4.267283000052250 Change is -0.000000000000134 Root 36 : 4.289231550724604 Change is -0.000000000000080 Root 37 : 4.405490772638923 Change is -0.000000000000082 Root 38 : 4.410872263764469 Change is -0.000000000000148 Root 39 : 4.445526417292887 Change is -0.000000000000140 Root 40 : 4.452597458291504 Change is -0.000000000000057 Root 41 : 4.458655852156194 Change is -0.000000000000026 Root 42 : 4.460080490552142 Change is 0.000000000000000 Root 43 : 4.583445369503100 Change is -0.000000000000023 Root 44 : 4.584109276513189 Change is -0.000000000000117 Root 45 : 4.585808618685599 Change is -0.000000000000054 Root 46 : 4.665285003692704 Change is -0.000000000000102 Root 47 : 4.709828455421957 Change is -0.000000000000111 Root 48 : 4.740061714184668 Change is -0.000000000000006 Root 49 : 4.748756711333657 Change is -0.000000000000067 Root 50 : 4.753079741120865 Change is -0.000000000000057 Root 51 : 4.757651993866138 Change is 0.000000000000026 Root 52 : 4.769405185999518 Change is -0.000000000000054 Root 53 : 4.879728777638167 Change is -0.000000000000045 Root 54 : 4.902335537523434 Change is -0.000000000000014 Root 55 : 4.911685567172857 Change is -0.000000000000112 Root 56 : 4.934773813414913 Change is -0.000000000000104 Root 57 : 4.963679596059761 Change is -0.000000000000066 Root 58 : 5.013685934617590 Change is -0.000000000000091 Root 59 : 5.017720537890302 Change is -0.000000000000062 Root 60 : 5.027910550032331 Change is -0.000000000002351 Root 61 : 5.062451436022828 Change is -0.000000000000038 Root 62 : 5.068581364973398 Change is -0.000000000000094 Root 63 : 5.076537217243192 Change is -0.000000000000045 Root 64 : 5.189708356688584 Change is -0.000000000000058 Root 65 : 5.233433756846253 Change is -0.000000000000085 Root 66 : 5.263467944264408 Change is -0.000000000000205 Root 67 : 5.282734393274315 Change is -0.000000000000021 Root 68 : 5.325664035932177 Change is -0.000000000000166 Root 69 : 5.342385715613022 Change is -0.000000000000106 Root 70 : 5.483523702854427 Change is -0.000000000000474 Root 71 : 5.497186053145017 Change is -0.000000000000023 Root 72 : 5.532203214111930 Change is -0.000000000000079 Root 73 : 5.620806990504518 Change is -0.000000000000102 Root 74 : 5.638023644590564 Change is -0.000000000000010 Root 75 : 5.638830711540173 Change is -0.000000000000123 Root 76 : 5.667133682464686 Change is -0.000000000000007 Root 77 : 5.673955397728704 Change is -0.000000000000052 Root 78 : 5.739325518523157 Change is -0.000000000000440 Root 79 : 5.751893481802629 Change is -0.000000000000070 Root 80 : 5.763152290830647 Change is -0.000000000000074 Root 81 : 5.785709452203414 Change is -0.000000000000076 Root 82 : 5.790985490526605 Change is -0.000000000000085 Root 83 : 5.877650989018294 Change is -0.000000000000482 Root 84 : 5.890179045090008 Change is -0.000000000004125 Root 85 : 5.942656796315601 Change is -0.000000000000124 Root 86 : 5.950936218606565 Change is -0.000000000000089 Root 87 : 6.024200952131129 Change is -0.000000000000043 Root 88 : 6.025133619009025 Change is -0.000000000000053 Root 89 : 6.033354976622030 Change is -0.000000000000057 Root 90 : 6.065643353422906 Change is -0.000000000000132 Root 91 : 6.071852350128401 Change is -0.000000000000861 Root 92 : 6.107183889976501 Change is -0.000000000000761 Root 93 : 6.127041535809765 Change is -0.000000000000120 Root 94 : 6.130417190931568 Change is -0.000000000000217 Root 95 : 6.157081603393827 Change is -0.000000000000380 Root 96 : 6.159465482978193 Change is -0.000000000000472 Root 97 : 6.199331618911672 Change is -0.000000000000151 Root 98 : 6.219584309714891 Change is -0.000000000000133 Root 99 : 6.278337792445510 Change is -0.000000000003833 Root 100 : 6.297193671635412 Change is -0.000000000462281 Iteration 16 Dimension 758 NMult 5502 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000080984 Root 4 not converged, maximum delta is 0.000001000271282 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000021140 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000002379 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000013719 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000042444 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000077282 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000022651 Root 84 not converged, maximum delta is 0.000001000100377 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001004182781 Root 93 not converged, maximum delta is 0.000001000062599 Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000048240 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000691814 Root 100 not converged, maximum delta is 0.000051790963938 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438855 Change is 0.000000000000182 Root 2 : 0.879666641306625 Change is -0.000000000000028 Root 3 : 1.262067395218429 Change is 0.000000000000401 Root 4 : 1.278512338761197 Change is -0.000000000000316 Root 5 : 1.569823465758204 Change is 0.000000000001171 Root 6 : 2.397375241215376 Change is 0.000000000000351 Root 7 : 2.403170648687697 Change is -0.000000000000576 Root 8 : 2.459710147095574 Change is -0.000000000000133 Root 9 : 2.608493175100954 Change is 0.000000000000213 Root 10 : 2.623556267384061 Change is 0.000000000000240 Root 11 : 2.633418801103863 Change is 0.000000000000150 Root 12 : 2.633927845501630 Change is 0.000000000000113 Root 13 : 2.637215966223886 Change is 0.000000000000092 Root 14 : 2.958271941739241 Change is 0.000000000000100 Root 15 : 2.960623558001097 Change is 0.000000000000102 Root 16 : 3.073883791263126 Change is -0.000000000000048 Root 17 : 3.251797783349154 Change is 0.000000000000007 Root 18 : 3.252149561934393 Change is 0.000000000000073 Root 19 : 3.255018631369794 Change is 0.000000000000077 Root 20 : 3.273130179419797 Change is -0.000000000000039 Root 21 : 3.438756965081807 Change is -0.000000000000142 Root 22 : 3.589299491598033 Change is -0.000000000000211 Root 23 : 3.681235206645217 Change is -0.000000000000042 Root 24 : 3.710340585086207 Change is -0.000000000000004 Root 25 : 3.721139930636402 Change is 0.000000000000022 Root 26 : 3.766371687909734 Change is 0.000000000000103 Root 27 : 3.871945556366317 Change is 0.000000000000027 Root 28 : 4.032223870282877 Change is 0.000000000000017 Root 29 : 4.034585342273479 Change is 0.000000000000128 Root 30 : 4.070860264908612 Change is -0.000000000000058 Root 31 : 4.128345307861854 Change is 0.000000000000114 Root 32 : 4.232456782386580 Change is 0.000000000000073 Root 33 : 4.248704941936793 Change is 0.000000000000132 Root 34 : 4.263755326761894 Change is 0.000000000000023 Root 35 : 4.267283000052291 Change is 0.000000000000041 Root 36 : 4.289231550724652 Change is 0.000000000000048 Root 37 : 4.405490772638919 Change is -0.000000000000004 Root 38 : 4.410872263764607 Change is 0.000000000000137 Root 39 : 4.445526417292968 Change is 0.000000000000082 Root 40 : 4.452597458291489 Change is -0.000000000000015 Root 41 : 4.458655852156235 Change is 0.000000000000041 Root 42 : 4.460080490552197 Change is 0.000000000000055 Root 43 : 4.583445369503151 Change is 0.000000000000050 Root 44 : 4.584109276513280 Change is 0.000000000000091 Root 45 : 4.585808618685612 Change is 0.000000000000013 Root 46 : 4.665285003692746 Change is 0.000000000000042 Root 47 : 4.709828455422087 Change is 0.000000000000130 Root 48 : 4.740061714184731 Change is 0.000000000000063 Root 49 : 4.748756711333844 Change is 0.000000000000186 Root 50 : 4.753079741120920 Change is 0.000000000000054 Root 51 : 4.757651993866098 Change is -0.000000000000040 Root 52 : 4.769405185999583 Change is 0.000000000000065 Root 53 : 4.879728777638222 Change is 0.000000000000056 Root 54 : 4.902335537523547 Change is 0.000000000000113 Root 55 : 4.911685567172940 Change is 0.000000000000082 Root 56 : 4.934773813415018 Change is 0.000000000000104 Root 57 : 4.963679596059796 Change is 0.000000000000035 Root 58 : 5.013685934617638 Change is 0.000000000000048 Root 59 : 5.017720537890352 Change is 0.000000000000049 Root 60 : 5.027910550031907 Change is -0.000000000000424 Root 61 : 5.062451436022898 Change is 0.000000000000070 Root 62 : 5.068581364973538 Change is 0.000000000000140 Root 63 : 5.076537217243242 Change is 0.000000000000051 Root 64 : 5.189708356688675 Change is 0.000000000000091 Root 65 : 5.233433756846303 Change is 0.000000000000049 Root 66 : 5.263467944264526 Change is 0.000000000000117 Root 67 : 5.282734393274358 Change is 0.000000000000044 Root 68 : 5.325664035932220 Change is 0.000000000000042 Root 69 : 5.342385715613069 Change is 0.000000000000047 Root 70 : 5.483523702854539 Change is 0.000000000000112 Root 71 : 5.497186053145067 Change is 0.000000000000051 Root 72 : 5.532203214111955 Change is 0.000000000000024 Root 73 : 5.620806990504457 Change is -0.000000000000061 Root 74 : 5.638023644590503 Change is -0.000000000000061 Root 75 : 5.638830711540241 Change is 0.000000000000067 Root 76 : 5.667133682464769 Change is 0.000000000000082 Root 77 : 5.673955397728784 Change is 0.000000000000081 Root 78 : 5.739325518523148 Change is -0.000000000000009 Root 79 : 5.751893481802687 Change is 0.000000000000059 Root 80 : 5.763152290830686 Change is 0.000000000000040 Root 81 : 5.785709452203502 Change is 0.000000000000088 Root 82 : 5.790985490526680 Change is 0.000000000000074 Root 83 : 5.877650989018361 Change is 0.000000000000066 Root 84 : 5.890179045087738 Change is -0.000000000002270 Root 85 : 5.942656796315640 Change is 0.000000000000039 Root 86 : 5.950936218606601 Change is 0.000000000000035 Root 87 : 6.024200952131127 Change is -0.000000000000002 Root 88 : 6.025133619009025 Change is -0.000000000000001 Root 89 : 6.033354976622050 Change is 0.000000000000019 Root 90 : 6.065643353422870 Change is -0.000000000000035 Root 91 : 6.071852350128359 Change is -0.000000000000042 Root 92 : 6.107183889974720 Change is -0.000000000001782 Root 93 : 6.127041535809676 Change is -0.000000000000089 Root 94 : 6.130417190931479 Change is -0.000000000000089 Root 95 : 6.157081603393864 Change is 0.000000000000038 Root 96 : 6.159465482978188 Change is -0.000000000000005 Root 97 : 6.199331618911828 Change is 0.000000000000156 Root 98 : 6.219584309714999 Change is 0.000000000000107 Root 99 : 6.278337792443221 Change is -0.000000000002289 Root 100 : 6.297193671172920 Change is -0.000000000462493 Iteration 17 Dimension 769 NMult 5513 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 0.000001000286934 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000037925 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000938607 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000035636 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000022638 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001001047585 Root 93 not converged, maximum delta is 0.000001000523547 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000292692 Root 100 not converged, maximum delta is 0.000062919149460 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438904 Change is 0.000000000000049 Root 2 : 0.879666641306509 Change is -0.000000000000116 Root 3 : 1.262067395217319 Change is -0.000000000001110 Root 4 : 1.278512338761556 Change is 0.000000000000359 Root 5 : 1.569823465757608 Change is -0.000000000000596 Root 6 : 2.397375241215167 Change is -0.000000000000210 Root 7 : 2.403170648688219 Change is 0.000000000000523 Root 8 : 2.459710147095701 Change is 0.000000000000127 Root 9 : 2.608493175100969 Change is 0.000000000000015 Root 10 : 2.623556267383872 Change is -0.000000000000190 Root 11 : 2.633418801103683 Change is -0.000000000000179 Root 12 : 2.633927845501536 Change is -0.000000000000094 Root 13 : 2.637215966223874 Change is -0.000000000000012 Root 14 : 2.958271941739168 Change is -0.000000000000073 Root 15 : 2.960623558000245 Change is -0.000000000000852 Root 16 : 3.073883791263122 Change is -0.000000000000004 Root 17 : 3.251797783349145 Change is -0.000000000000009 Root 18 : 3.252149561934375 Change is -0.000000000000019 Root 19 : 3.255018631369857 Change is 0.000000000000064 Root 20 : 3.273130179419827 Change is 0.000000000000029 Root 21 : 3.438756965081826 Change is 0.000000000000019 Root 22 : 3.589299491598031 Change is -0.000000000000002 Root 23 : 3.681235206645294 Change is 0.000000000000077 Root 24 : 3.710340585086232 Change is 0.000000000000024 Root 25 : 3.721139930636484 Change is 0.000000000000082 Root 26 : 3.766371687909694 Change is -0.000000000000040 Root 27 : 3.871945556366335 Change is 0.000000000000017 Root 28 : 4.032223870282936 Change is 0.000000000000058 Root 29 : 4.034585342273411 Change is -0.000000000000067 Root 30 : 4.070860264908789 Change is 0.000000000000177 Root 31 : 4.128345307861900 Change is 0.000000000000046 Root 32 : 4.232456782386645 Change is 0.000000000000065 Root 33 : 4.248704941936760 Change is -0.000000000000032 Root 34 : 4.263755326761955 Change is 0.000000000000061 Root 35 : 4.267283000052326 Change is 0.000000000000036 Root 36 : 4.289231550724742 Change is 0.000000000000091 Root 37 : 4.405490772638919 Change is 0.000000000000001 Root 38 : 4.410872263764590 Change is -0.000000000000017 Root 39 : 4.445526417292986 Change is 0.000000000000017 Root 40 : 4.452597458291545 Change is 0.000000000000056 Root 41 : 4.458655852156224 Change is -0.000000000000011 Root 42 : 4.460080490552153 Change is -0.000000000000044 Root 43 : 4.583445369503139 Change is -0.000000000000012 Root 44 : 4.584109276513347 Change is 0.000000000000067 Root 45 : 4.585808618685657 Change is 0.000000000000045 Root 46 : 4.665285003692700 Change is -0.000000000000045 Root 47 : 4.709828455422077 Change is -0.000000000000010 Root 48 : 4.740061714184774 Change is 0.000000000000043 Root 49 : 4.748756711333713 Change is -0.000000000000130 Root 50 : 4.753079741120890 Change is -0.000000000000029 Root 51 : 4.757651993866097 Change is -0.000000000000001 Root 52 : 4.769405185999599 Change is 0.000000000000017 Root 53 : 4.879728777638228 Change is 0.000000000000005 Root 54 : 4.902335537523564 Change is 0.000000000000017 Root 55 : 4.911685567172958 Change is 0.000000000000018 Root 56 : 4.934773813414992 Change is -0.000000000000026 Root 57 : 4.963679596059811 Change is 0.000000000000015 Root 58 : 5.013685934617614 Change is -0.000000000000023 Root 59 : 5.017720537890304 Change is -0.000000000000047 Root 60 : 5.027910550031870 Change is -0.000000000000037 Root 61 : 5.062451436022899 Change is 0.000000000000001 Root 62 : 5.068581364973464 Change is -0.000000000000074 Root 63 : 5.076537217243271 Change is 0.000000000000029 Root 64 : 5.189708356688653 Change is -0.000000000000022 Root 65 : 5.233433756846294 Change is -0.000000000000009 Root 66 : 5.263467944264527 Change is 0.000000000000002 Root 67 : 5.282734393274426 Change is 0.000000000000067 Root 68 : 5.325664035932333 Change is 0.000000000000114 Root 69 : 5.342385715613021 Change is -0.000000000000048 Root 70 : 5.483523702854478 Change is -0.000000000000061 Root 71 : 5.497186053145040 Change is -0.000000000000028 Root 72 : 5.532203214111969 Change is 0.000000000000014 Root 73 : 5.620806990504348 Change is -0.000000000000109 Root 74 : 5.638023644590594 Change is 0.000000000000091 Root 75 : 5.638830711540118 Change is -0.000000000000122 Root 76 : 5.667133682464657 Change is -0.000000000000112 Root 77 : 5.673955397728775 Change is -0.000000000000010 Root 78 : 5.739325518522872 Change is -0.000000000000276 Root 79 : 5.751893481802664 Change is -0.000000000000023 Root 80 : 5.763152290830664 Change is -0.000000000000023 Root 81 : 5.785709452203461 Change is -0.000000000000041 Root 82 : 5.790985490526666 Change is -0.000000000000013 Root 83 : 5.877650989018329 Change is -0.000000000000032 Root 84 : 5.890179045086975 Change is -0.000000000000764 Root 85 : 5.942656796315634 Change is -0.000000000000005 Root 86 : 5.950936218606651 Change is 0.000000000000050 Root 87 : 6.024200952131284 Change is 0.000000000000157 Root 88 : 6.025133619009071 Change is 0.000000000000046 Root 89 : 6.033354976622022 Change is -0.000000000000027 Root 90 : 6.065643353422810 Change is -0.000000000000060 Root 91 : 6.071852350128307 Change is -0.000000000000052 Root 92 : 6.107183889972680 Change is -0.000000000002040 Root 93 : 6.127041535809310 Change is -0.000000000000366 Root 94 : 6.130417190931223 Change is -0.000000000000255 Root 95 : 6.157081603393757 Change is -0.000000000000108 Root 96 : 6.159465482978212 Change is 0.000000000000024 Root 97 : 6.199331618911757 Change is -0.000000000000071 Root 98 : 6.219584309714970 Change is -0.000000000000029 Root 99 : 6.278337792441592 Change is -0.000000000001628 Root 100 : 6.297193670626801 Change is -0.000000000546119 Iteration 18 Dimension 776 NMult 5520 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. Root 11 not converged, maximum delta is 0.000001000021587 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000006630 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000037043 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000255221 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000005727 Root 64 not converged, maximum delta is 0.000001000780640 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000208481 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000042973 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000091104 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000886464 Root 93 not converged, maximum delta is 0.000001001085328 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000007535 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000051407432293 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438886 Change is -0.000000000000018 Root 2 : 0.879666641306377 Change is -0.000000000000131 Root 3 : 1.262067395217112 Change is -0.000000000000207 Root 4 : 1.278512338761509 Change is -0.000000000000047 Root 5 : 1.569823465757474 Change is -0.000000000000134 Root 6 : 2.397375241214803 Change is -0.000000000000363 Root 7 : 2.403170648688655 Change is 0.000000000000435 Root 8 : 2.459710147095609 Change is -0.000000000000092 Root 9 : 2.608493175101024 Change is 0.000000000000054 Root 10 : 2.623556267383912 Change is 0.000000000000040 Root 11 : 2.633418801103792 Change is 0.000000000000109 Root 12 : 2.633927845501596 Change is 0.000000000000059 Root 13 : 2.637215966223947 Change is 0.000000000000073 Root 14 : 2.958271941739204 Change is 0.000000000000035 Root 15 : 2.960623558000100 Change is -0.000000000000145 Root 16 : 3.073883791262944 Change is -0.000000000000177 Root 17 : 3.251797783349180 Change is 0.000000000000035 Root 18 : 3.252149561934309 Change is -0.000000000000066 Root 19 : 3.255018631369736 Change is -0.000000000000121 Root 20 : 3.273130179419830 Change is 0.000000000000003 Root 21 : 3.438756965081751 Change is -0.000000000000075 Root 22 : 3.589299491598005 Change is -0.000000000000026 Root 23 : 3.681235206645308 Change is 0.000000000000014 Root 24 : 3.710340585086148 Change is -0.000000000000084 Root 25 : 3.721139930636456 Change is -0.000000000000027 Root 26 : 3.766371687909666 Change is -0.000000000000028 Root 27 : 3.871945556366301 Change is -0.000000000000033 Root 28 : 4.032223870282903 Change is -0.000000000000032 Root 29 : 4.034585342273487 Change is 0.000000000000076 Root 30 : 4.070860264908717 Change is -0.000000000000072 Root 31 : 4.128345307861744 Change is -0.000000000000156 Root 32 : 4.232456782386570 Change is -0.000000000000076 Root 33 : 4.248704941936730 Change is -0.000000000000030 Root 34 : 4.263755326761901 Change is -0.000000000000054 Root 35 : 4.267283000052356 Change is 0.000000000000029 Root 36 : 4.289231550724635 Change is -0.000000000000108 Root 37 : 4.405490772638896 Change is -0.000000000000023 Root 38 : 4.410872263764531 Change is -0.000000000000060 Root 39 : 4.445526417292948 Change is -0.000000000000038 Root 40 : 4.452597458291523 Change is -0.000000000000022 Root 41 : 4.458655852156139 Change is -0.000000000000085 Root 42 : 4.460080490552070 Change is -0.000000000000083 Root 43 : 4.583445369503105 Change is -0.000000000000034 Root 44 : 4.584109276513213 Change is -0.000000000000134 Root 45 : 4.585808618685609 Change is -0.000000000000048 Root 46 : 4.665285003692166 Change is -0.000000000000535 Root 47 : 4.709828455421996 Change is -0.000000000000081 Root 48 : 4.740061714184701 Change is -0.000000000000073 Root 49 : 4.748756711333684 Change is -0.000000000000029 Root 50 : 4.753079741120828 Change is -0.000000000000062 Root 51 : 4.757651993866054 Change is -0.000000000000043 Root 52 : 4.769405185999586 Change is -0.000000000000013 Root 53 : 4.879728777638143 Change is -0.000000000000085 Root 54 : 4.902335537523374 Change is -0.000000000000190 Root 55 : 4.911685567172404 Change is -0.000000000000554 Root 56 : 4.934773813414867 Change is -0.000000000000125 Root 57 : 4.963679596059772 Change is -0.000000000000039 Root 58 : 5.013685934617588 Change is -0.000000000000026 Root 59 : 5.017720537890352 Change is 0.000000000000047 Root 60 : 5.027910550031847 Change is -0.000000000000023 Root 61 : 5.062451436022783 Change is -0.000000000000116 Root 62 : 5.068581364973398 Change is -0.000000000000066 Root 63 : 5.076537217243226 Change is -0.000000000000045 Root 64 : 5.189708356688625 Change is -0.000000000000028 Root 65 : 5.233433756846229 Change is -0.000000000000064 Root 66 : 5.263467944264446 Change is -0.000000000000082 Root 67 : 5.282734393274326 Change is -0.000000000000100 Root 68 : 5.325664035932174 Change is -0.000000000000159 Root 69 : 5.342385715612943 Change is -0.000000000000079 Root 70 : 5.483523702854446 Change is -0.000000000000032 Root 71 : 5.497186053144874 Change is -0.000000000000166 Root 72 : 5.532203214111921 Change is -0.000000000000048 Root 73 : 5.620806990503258 Change is -0.000000000001091 Root 74 : 5.638023644590425 Change is -0.000000000000169 Root 75 : 5.638830711539915 Change is -0.000000000000202 Root 76 : 5.667133682464502 Change is -0.000000000000156 Root 77 : 5.673955397728657 Change is -0.000000000000118 Root 78 : 5.739325518522786 Change is -0.000000000000087 Root 79 : 5.751893481802477 Change is -0.000000000000187 Root 80 : 5.763152290830487 Change is -0.000000000000177 Root 81 : 5.785709452203363 Change is -0.000000000000098 Root 82 : 5.790985490526512 Change is -0.000000000000155 Root 83 : 5.877650989018201 Change is -0.000000000000128 Root 84 : 5.890179045086827 Change is -0.000000000000147 Root 85 : 5.942656796315484 Change is -0.000000000000150 Root 86 : 5.950936218606540 Change is -0.000000000000111 Root 87 : 6.024200952131143 Change is -0.000000000000141 Root 88 : 6.025133619009003 Change is -0.000000000000067 Root 89 : 6.033354976621951 Change is -0.000000000000072 Root 90 : 6.065643353422743 Change is -0.000000000000066 Root 91 : 6.071852350128239 Change is -0.000000000000068 Root 92 : 6.107183889971566 Change is -0.000000000001114 Root 93 : 6.127041535808329 Change is -0.000000000000980 Root 94 : 6.130417190930796 Change is -0.000000000000427 Root 95 : 6.157081603393442 Change is -0.000000000000315 Root 96 : 6.159465482977992 Change is -0.000000000000220 Root 97 : 6.199331618911654 Change is -0.000000000000103 Root 98 : 6.219584309714861 Change is -0.000000000000110 Root 99 : 6.278337792440698 Change is -0.000000000000895 Root 100 : 6.297193670196085 Change is -0.000000000430716 Iteration 19 Dimension 788 NMult 5532 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 not converged, maximum delta is 0.000001000117226 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000055111 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000088399 Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000161746 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000303716 Root 71 not converged, maximum delta is 0.000001006594256 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000130315 Root 84 has converged. Root 85 not converged, maximum delta is 0.000001000662167 Root 86 not converged, maximum delta is 0.000001000063167 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 not converged, maximum delta is 0.000001000488975 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001006671758 Root 96 not converged, maximum delta is 0.000001000985184 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000038721230612 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438759 Change is -0.000000000000127 Root 2 : 0.879666641305845 Change is -0.000000000000532 Root 3 : 1.262067395217129 Change is 0.000000000000017 Root 4 : 1.278512338761298 Change is -0.000000000000211 Root 5 : 1.569823465757661 Change is 0.000000000000188 Root 6 : 2.397375241215564 Change is 0.000000000000760 Root 7 : 2.403170648688410 Change is -0.000000000000245 Root 8 : 2.459710147095628 Change is 0.000000000000019 Root 9 : 2.608493175100894 Change is -0.000000000000130 Root 10 : 2.623556267383809 Change is -0.000000000000103 Root 11 : 2.633418801103432 Change is -0.000000000000360 Root 12 : 2.633927845501552 Change is -0.000000000000043 Root 13 : 2.637215966223835 Change is -0.000000000000111 Root 14 : 2.958271941739109 Change is -0.000000000000095 Root 15 : 2.960623557999941 Change is -0.000000000000159 Root 16 : 3.073883791263077 Change is 0.000000000000132 Root 17 : 3.251797783349198 Change is 0.000000000000018 Root 18 : 3.252149561934320 Change is 0.000000000000011 Root 19 : 3.255018631369683 Change is -0.000000000000053 Root 20 : 3.273130179419881 Change is 0.000000000000051 Root 21 : 3.438756965081658 Change is -0.000000000000093 Root 22 : 3.589299491597957 Change is -0.000000000000048 Root 23 : 3.681235206645259 Change is -0.000000000000049 Root 24 : 3.710340585086263 Change is 0.000000000000115 Root 25 : 3.721139930636326 Change is -0.000000000000131 Root 26 : 3.766371687909661 Change is -0.000000000000005 Root 27 : 3.871945556366216 Change is -0.000000000000085 Root 28 : 4.032223870282839 Change is -0.000000000000064 Root 29 : 4.034585342273385 Change is -0.000000000000102 Root 30 : 4.070860264908654 Change is -0.000000000000063 Root 31 : 4.128345307861755 Change is 0.000000000000011 Root 32 : 4.232456782386445 Change is -0.000000000000125 Root 33 : 4.248704941936547 Change is -0.000000000000184 Root 34 : 4.263755326761860 Change is -0.000000000000041 Root 35 : 4.267283000052266 Change is -0.000000000000090 Root 36 : 4.289231550724596 Change is -0.000000000000039 Root 37 : 4.405490772638898 Change is 0.000000000000002 Root 38 : 4.410872263764547 Change is 0.000000000000017 Root 39 : 4.445526417292863 Change is -0.000000000000085 Root 40 : 4.452597458291523 Change is 0.000000000000000 Root 41 : 4.458655852156176 Change is 0.000000000000037 Root 42 : 4.460080490552144 Change is 0.000000000000075 Root 43 : 4.583445369503086 Change is -0.000000000000018 Root 44 : 4.584109276513233 Change is 0.000000000000020 Root 45 : 4.585808618685574 Change is -0.000000000000035 Root 46 : 4.665285003691325 Change is -0.000000000000840 Root 47 : 4.709828455421910 Change is -0.000000000000087 Root 48 : 4.740061714184646 Change is -0.000000000000055 Root 49 : 4.748756711333603 Change is -0.000000000000081 Root 50 : 4.753079741120748 Change is -0.000000000000079 Root 51 : 4.757651993866038 Change is -0.000000000000017 Root 52 : 4.769405185999529 Change is -0.000000000000057 Root 53 : 4.879728777638075 Change is -0.000000000000069 Root 54 : 4.902335537523372 Change is -0.000000000000002 Root 55 : 4.911685567172417 Change is 0.000000000000013 Root 56 : 4.934773813414915 Change is 0.000000000000048 Root 57 : 4.963679596059748 Change is -0.000000000000023 Root 58 : 5.013685934617517 Change is -0.000000000000070 Root 59 : 5.017720537890181 Change is -0.000000000000170 Root 60 : 5.027910550031820 Change is -0.000000000000028 Root 61 : 5.062451436022749 Change is -0.000000000000034 Root 62 : 5.068581364973362 Change is -0.000000000000036 Root 63 : 5.076537217242940 Change is -0.000000000000286 Root 64 : 5.189708356688197 Change is -0.000000000000428 Root 65 : 5.233433756846259 Change is 0.000000000000030 Root 66 : 5.263467944264430 Change is -0.000000000000016 Root 67 : 5.282734393274307 Change is -0.000000000000018 Root 68 : 5.325664035932159 Change is -0.000000000000015 Root 69 : 5.342385715612824 Change is -0.000000000000119 Root 70 : 5.483523702854439 Change is -0.000000000000007 Root 71 : 5.497186053144306 Change is -0.000000000000567 Root 72 : 5.532203214111890 Change is -0.000000000000031 Root 73 : 5.620806990502231 Change is -0.000000000001026 Root 74 : 5.638023644590382 Change is -0.000000000000044 Root 75 : 5.638830711538943 Change is -0.000000000000973 Root 76 : 5.667133682464437 Change is -0.000000000000065 Root 77 : 5.673955397728672 Change is 0.000000000000015 Root 78 : 5.739325518522792 Change is 0.000000000000006 Root 79 : 5.751893481802490 Change is 0.000000000000013 Root 80 : 5.763152290830585 Change is 0.000000000000099 Root 81 : 5.785709452203372 Change is 0.000000000000010 Root 82 : 5.790985490526570 Change is 0.000000000000057 Root 83 : 5.877650989018208 Change is 0.000000000000007 Root 84 : 5.890179045086799 Change is -0.000000000000028 Root 85 : 5.942656796315466 Change is -0.000000000000017 Root 86 : 5.950936218606520 Change is -0.000000000000020 Root 87 : 6.024200952131052 Change is -0.000000000000091 Root 88 : 6.025133619008951 Change is -0.000000000000052 Root 89 : 6.033354976621987 Change is 0.000000000000036 Root 90 : 6.065643353422711 Change is -0.000000000000032 Root 91 : 6.071852350128167 Change is -0.000000000000072 Root 92 : 6.107183889970289 Change is -0.000000000001276 Root 93 : 6.127041535807715 Change is -0.000000000000615 Root 94 : 6.130417190930518 Change is -0.000000000000278 Root 95 : 6.157081603392975 Change is -0.000000000000468 Root 96 : 6.159465482977842 Change is -0.000000000000150 Root 97 : 6.199331618911651 Change is -0.000000000000004 Root 98 : 6.219584309714823 Change is -0.000000000000038 Root 99 : 6.278337792440536 Change is -0.000000000000162 Root 100 : 6.297193669885962 Change is -0.000000000310123 Iteration 20 Dimension 799 NMult 5543 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 not converged, maximum delta is 0.000001000244717 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000050984 Root 15 not converged, maximum delta is 0.000001000006548 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001001400564 Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000011111 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000868017 Root 31 not converged, maximum delta is 0.000001000132742 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000161750 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000013982 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000525850 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000008207 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000124099 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000288383 Root 96 not converged, maximum delta is 0.000001000031995 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000037745875747 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438653 Change is -0.000000000000105 Root 2 : 0.879666641306620 Change is 0.000000000000775 Root 3 : 1.262067395218101 Change is 0.000000000000972 Root 4 : 1.278512338761444 Change is 0.000000000000146 Root 5 : 1.569823465757354 Change is -0.000000000000308 Root 6 : 2.397375241215486 Change is -0.000000000000078 Root 7 : 2.403170648688377 Change is -0.000000000000032 Root 8 : 2.459710147095855 Change is 0.000000000000227 Root 9 : 2.608493175100769 Change is -0.000000000000124 Root 10 : 2.623556267383640 Change is -0.000000000000169 Root 11 : 2.633418801103327 Change is -0.000000000000105 Root 12 : 2.633927845501415 Change is -0.000000000000137 Root 13 : 2.637215966223696 Change is -0.000000000000139 Root 14 : 2.958271941739125 Change is 0.000000000000015 Root 15 : 2.960623558000059 Change is 0.000000000000119 Root 16 : 3.073883791263049 Change is -0.000000000000028 Root 17 : 3.251797783349129 Change is -0.000000000000069 Root 18 : 3.252149561934379 Change is 0.000000000000059 Root 19 : 3.255018631369738 Change is 0.000000000000055 Root 20 : 3.273130179419641 Change is -0.000000000000240 Root 21 : 3.438756965081903 Change is 0.000000000000245 Root 22 : 3.589299491597971 Change is 0.000000000000014 Root 23 : 3.681235206645160 Change is -0.000000000000100 Root 24 : 3.710340585086241 Change is -0.000000000000022 Root 25 : 3.721139930636440 Change is 0.000000000000114 Root 26 : 3.766371687909635 Change is -0.000000000000026 Root 27 : 3.871945556366350 Change is 0.000000000000134 Root 28 : 4.032223870282885 Change is 0.000000000000046 Root 29 : 4.034585342273392 Change is 0.000000000000007 Root 30 : 4.070860264908621 Change is -0.000000000000033 Root 31 : 4.128345307861707 Change is -0.000000000000048 Root 32 : 4.232456782386537 Change is 0.000000000000093 Root 33 : 4.248704941936610 Change is 0.000000000000063 Root 34 : 4.263755326761826 Change is -0.000000000000034 Root 35 : 4.267283000052234 Change is -0.000000000000032 Root 36 : 4.289231550724653 Change is 0.000000000000057 Root 37 : 4.405490772638839 Change is -0.000000000000060 Root 38 : 4.410872263764462 Change is -0.000000000000085 Root 39 : 4.445526417292853 Change is -0.000000000000011 Root 40 : 4.452597458291494 Change is -0.000000000000029 Root 41 : 4.458655852156189 Change is 0.000000000000012 Root 42 : 4.460080490552072 Change is -0.000000000000072 Root 43 : 4.583445369503044 Change is -0.000000000000042 Root 44 : 4.584109276513165 Change is -0.000000000000068 Root 45 : 4.585808618685514 Change is -0.000000000000060 Root 46 : 4.665285003691233 Change is -0.000000000000092 Root 47 : 4.709828455421881 Change is -0.000000000000028 Root 48 : 4.740061714184394 Change is -0.000000000000252 Root 49 : 4.748756711333531 Change is -0.000000000000072 Root 50 : 4.753079741120308 Change is -0.000000000000441 Root 51 : 4.757651993866027 Change is -0.000000000000011 Root 52 : 4.769405185999513 Change is -0.000000000000017 Root 53 : 4.879728777638046 Change is -0.000000000000029 Root 54 : 4.902335537523309 Change is -0.000000000000063 Root 55 : 4.911685567172385 Change is -0.000000000000032 Root 56 : 4.934773813414879 Change is -0.000000000000035 Root 57 : 4.963679596059713 Change is -0.000000000000035 Root 58 : 5.013685934617490 Change is -0.000000000000028 Root 59 : 5.017720537890167 Change is -0.000000000000014 Root 60 : 5.027910550031755 Change is -0.000000000000065 Root 61 : 5.062451436022753 Change is 0.000000000000005 Root 62 : 5.068581364973317 Change is -0.000000000000045 Root 63 : 5.076537217242887 Change is -0.000000000000053 Root 64 : 5.189708356688180 Change is -0.000000000000017 Root 65 : 5.233433756846181 Change is -0.000000000000079 Root 66 : 5.263467944264341 Change is -0.000000000000089 Root 67 : 5.282734393274229 Change is -0.000000000000079 Root 68 : 5.325664035932093 Change is -0.000000000000066 Root 69 : 5.342385715612669 Change is -0.000000000000156 Root 70 : 5.483523702854173 Change is -0.000000000000266 Root 71 : 5.497186053143965 Change is -0.000000000000341 Root 72 : 5.532203214111805 Change is -0.000000000000085 Root 73 : 5.620806990502075 Change is -0.000000000000156 Root 74 : 5.638023644590350 Change is -0.000000000000032 Root 75 : 5.638830711538867 Change is -0.000000000000076 Root 76 : 5.667133682464439 Change is 0.000000000000002 Root 77 : 5.673955397728604 Change is -0.000000000000068 Root 78 : 5.739325518522730 Change is -0.000000000000062 Root 79 : 5.751893481802490 Change is 0.000000000000001 Root 80 : 5.763152290830543 Change is -0.000000000000042 Root 81 : 5.785709452203315 Change is -0.000000000000057 Root 82 : 5.790985490526476 Change is -0.000000000000093 Root 83 : 5.877650989018014 Change is -0.000000000000193 Root 84 : 5.890179045086581 Change is -0.000000000000218 Root 85 : 5.942656796315318 Change is -0.000000000000149 Root 86 : 5.950936218606355 Change is -0.000000000000165 Root 87 : 6.024200952131011 Change is -0.000000000000042 Root 88 : 6.025133619008874 Change is -0.000000000000078 Root 89 : 6.033354976622097 Change is 0.000000000000110 Root 90 : 6.065643353422670 Change is -0.000000000000041 Root 91 : 6.071852350128197 Change is 0.000000000000030 Root 92 : 6.107183889969227 Change is -0.000000000001063 Root 93 : 6.127041535807367 Change is -0.000000000000348 Root 94 : 6.130417190930405 Change is -0.000000000000113 Root 95 : 6.157081603392895 Change is -0.000000000000079 Root 96 : 6.159465482977624 Change is -0.000000000000218 Root 97 : 6.199331618911557 Change is -0.000000000000093 Root 98 : 6.219584309714784 Change is -0.000000000000039 Root 99 : 6.278337792440118 Change is -0.000000000000418 Root 100 : 6.297193669594735 Change is -0.000000000291227 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 115 NMult 5658 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195778810 Root 2 : 0.879666808464170 Root 3 : 1.262067549430677 Root 4 : 1.278512485047454 Root 5 : 1.569823625908589 Root 6 : 2.397375399282220 Root 7 : 2.403170789493350 Root 8 : 2.459710298059214 Root 9 : 2.608493339455095 Root 10 : 2.623556434600551 Root 11 : 2.633418945525962 Root 12 : 2.633927979333150 Root 13 : 2.637216112278030 Root 14 : 2.958272083361851 Root 15 : 2.960623698122924 Root 16 : 3.073883948232898 Root 17 : 3.251797911864801 Root 18 : 3.252149696296758 Root 19 : 3.255018761210589 Root 20 : 3.273130338282889 Root 21 : 3.438757117861542 Root 22 : 3.589299635396359 Root 23 : 3.681235363719769 Root 24 : 3.710340738754213 Root 25 : 3.721140076783340 Root 26 : 3.766371836767743 Root 27 : 3.871945715686724 Root 28 : 4.032224019416454 Root 29 : 4.034585482046302 Root 30 : 4.070860414855914 Root 31 : 4.128345454794569 Root 32 : 4.232456948000862 Root 33 : 4.248705099242359 Root 34 : 4.263755466890338 Root 35 : 4.267283140733289 Root 36 : 4.289231708053244 Root 37 : 4.405490949394491 Root 38 : 4.410872430035433 Root 39 : 4.445526562046888 Root 40 : 4.452597590597176 Root 41 : 4.458655969297875 Root 42 : 4.460080652286509 Root 43 : 4.583445507289550 Root 44 : 4.584109405190274 Root 45 : 4.585808731920640 Root 46 : 4.665285149752003 Root 47 : 4.709828610264672 Root 48 : 4.740061877624628 Root 49 : 4.748756859645533 Root 50 : 4.753079894313432 Root 51 : 4.757652153224291 Root 52 : 4.769405335124151 Root 53 : 4.879728907098912 Root 54 : 4.902335687777840 Root 55 : 4.911685713884569 Root 56 : 4.934773976197009 Root 57 : 4.963679752372887 Root 58 : 5.013686079010081 Root 59 : 5.017720685908415 Root 60 : 5.027910706888855 Root 61 : 5.062451582428490 Root 62 : 5.068581506491735 Root 63 : 5.076537375551402 Root 64 : 5.189708508593740 Root 65 : 5.233433903104956 Root 66 : 5.263468087022335 Root 67 : 5.282734533220815 Root 68 : 5.325664184037037 Root 69 : 5.342385868546716 Root 70 : 5.483523871466897 Root 71 : 5.497186215375697 Root 72 : 5.532203366953181 Root 73 : 5.620807137807217 Root 74 : 5.638023797173776 Root 75 : 5.638830879400465 Root 76 : 5.667133829293639 Root 77 : 5.673955564414173 Root 78 : 5.739325681820418 Root 79 : 5.751893640467181 Root 80 : 5.763152460103738 Root 81 : 5.785709604097844 Root 82 : 5.790985637737387 Root 83 : 5.877651145090029 Root 84 : 5.890179193363552 Root 85 : 5.942656961489914 Root 86 : 5.950936377530504 Root 87 : 6.024201099188052 Root 88 : 6.025133747163146 Root 89 : 6.033355123721842 Root 90 : 6.065643504321963 Root 91 : 6.071852507642403 Root 92 : 6.107184050105473 Root 93 : 6.127041668184543 Root 94 : 6.130417329692092 Root 95 : 6.157081742760536 Root 96 : 6.159465625568838 Root 97 : 6.199331770765681 Root 98 : 6.219584452900259 Root 99 : 6.278337949103172 Root 100 : 6.297193798391498 Iteration 2 Dimension 215 NMult 5758 Root 1 not converged, maximum delta is 0.000001064813791 Root 2 not converged, maximum delta is 0.000001057075545 Root 3 not converged, maximum delta is 0.000001049959911 Root 4 not converged, maximum delta is 0.000001077322395 Root 5 not converged, maximum delta is 0.000001159381927 Root 6 not converged, maximum delta is 0.000001092100388 Root 7 not converged, maximum delta is 0.000001191981664 Root 8 not converged, maximum delta is 0.000001128460106 Root 9 not converged, maximum delta is 0.000001069121769 Root 10 not converged, maximum delta is 0.000001034417923 Root 11 not converged, maximum delta is 0.000007748902979 Root 12 not converged, maximum delta is 0.000008138058469 Root 13 not converged, maximum delta is 0.000001082614266 Root 14 not converged, maximum delta is 0.000001031228602 Root 15 not converged, maximum delta is 0.000001064528657 Root 16 not converged, maximum delta is 0.000001087433881 Root 17 not converged, maximum delta is 0.000002619440416 Root 18 not converged, maximum delta is 0.000002699891821 Root 19 not converged, maximum delta is 0.000002315742971 Root 20 not converged, maximum delta is 0.000001046478592 Root 21 not converged, maximum delta is 0.000001048195522 Root 22 not converged, maximum delta is 0.000001160903918 Root 23 not converged, maximum delta is 0.000001110366211 Root 24 not converged, maximum delta is 0.000001040785109 Root 25 not converged, maximum delta is 0.000001051784535 Root 26 not converged, maximum delta is 0.000001054343283 Root 27 not converged, maximum delta is 0.000001057560755 Root 28 not converged, maximum delta is 0.000001083322490 Root 29 not converged, maximum delta is 0.000001161246614 Root 30 not converged, maximum delta is 0.000001102544064 Root 31 not converged, maximum delta is 0.000001053734312 Root 32 not converged, maximum delta is 0.000001090722835 Root 33 not converged, maximum delta is 0.000001044261814 Root 34 not converged, maximum delta is 0.000001034424010 Root 35 not converged, maximum delta is 0.000001042995459 Root 36 not converged, maximum delta is 0.000001032023505 Root 37 not converged, maximum delta is 0.000001419728052 Root 38 not converged, maximum delta is 0.000001423889486 Root 39 not converged, maximum delta is 0.000020846335363 Root 40 not converged, maximum delta is 0.000001430167736 Root 41 not converged, maximum delta is 0.000002701873387 Root 42 not converged, maximum delta is 0.000003297089360 Root 43 not converged, maximum delta is 0.000011630593228 Root 44 not converged, maximum delta is 0.000012003245599 Root 45 not converged, maximum delta is 0.000003496329156 Root 46 not converged, maximum delta is 0.000001055953747 Root 47 not converged, maximum delta is 0.000001130139116 Root 48 not converged, maximum delta is 0.000001033839335 Root 49 not converged, maximum delta is 0.000001152063739 Root 50 not converged, maximum delta is 0.000001088439739 Root 51 not converged, maximum delta is 0.000001139731140 Root 52 not converged, maximum delta is 0.000001062354749 Root 53 not converged, maximum delta is 0.000001122918378 Root 54 not converged, maximum delta is 0.000001094798576 Root 55 not converged, maximum delta is 0.000001036155060 Root 56 not converged, maximum delta is 0.000001052693485 Root 57 not converged, maximum delta is 0.000001094699741 Root 58 not converged, maximum delta is 0.000002854201141 Root 59 not converged, maximum delta is 0.000002466716446 Root 60 not converged, maximum delta is 0.000001080082165 Root 61 not converged, maximum delta is 0.000001029257619 Root 62 not converged, maximum delta is 0.000001039192056 Root 63 not converged, maximum delta is 0.000001050671668 Root 64 not converged, maximum delta is 0.000001039175152 Root 65 not converged, maximum delta is 0.000001097265862 Root 66 not converged, maximum delta is 0.000001090321361 Root 67 not converged, maximum delta is 0.000001162367633 Root 68 not converged, maximum delta is 0.000001086817746 Root 69 not converged, maximum delta is 0.000001102372272 Root 70 not converged, maximum delta is 0.000001072091841 Root 71 not converged, maximum delta is 0.000001087492266 Root 72 not converged, maximum delta is 0.000001108101512 Root 73 not converged, maximum delta is 0.000001047272709 Root 74 not converged, maximum delta is 0.000001499426989 Root 75 not converged, maximum delta is 0.000001962133591 Root 76 not converged, maximum delta is 0.000001243801187 Root 77 not converged, maximum delta is 0.000001081600669 Root 78 not converged, maximum delta is 0.000001459976734 Root 79 not converged, maximum delta is 0.000001024968765 Root 80 not converged, maximum delta is 0.000002328158270 Root 81 not converged, maximum delta is 0.000001048273102 Root 82 not converged, maximum delta is 0.000001359603130 Root 83 not converged, maximum delta is 0.000006659986559 Root 84 not converged, maximum delta is 0.000001347637328 Root 85 not converged, maximum delta is 0.000003297981147 Root 86 not converged, maximum delta is 0.000003557757103 Root 87 not converged, maximum delta is 0.000004450349353 Root 88 not converged, maximum delta is 0.000001237742038 Root 89 not converged, maximum delta is 0.000001562520279 Root 90 not converged, maximum delta is 0.000004978251374 Root 91 not converged, maximum delta is 0.000009135289375 Root 92 not converged, maximum delta is 0.000030696488025 Root 93 not converged, maximum delta is 0.000001094524440 Root 94 not converged, maximum delta is 0.000001986023827 Root 95 not converged, maximum delta is 0.000001038997266 Root 96 not converged, maximum delta is 0.000001034899227 Root 97 not converged, maximum delta is 0.000001085854307 Root 98 not converged, maximum delta is 0.000001042073112 Root 99 not converged, maximum delta is 0.000001447135118 Root 100 not converged, maximum delta is 0.000004237577408 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036781489 Change is -0.000000158997321 Root 2 : 0.879666641715452 Change is -0.000000166748718 Root 3 : 1.262067395619514 Change is -0.000000153811163 Root 4 : 1.278512339197106 Change is -0.000000145850347 Root 5 : 1.569823466210028 Change is -0.000000159698562 Root 6 : 2.397375241582409 Change is -0.000000157699811 Root 7 : 2.403170649050876 Change is -0.000000140442473 Root 8 : 2.459710147684699 Change is -0.000000150374515 Root 9 : 2.608493175444909 Change is -0.000000164010186 Root 10 : 2.623556267758645 Change is -0.000000166841906 Root 11 : 2.633418801382887 Change is -0.000000144143074 Root 12 : 2.633927845730351 Change is -0.000000133602799 Root 13 : 2.637215966499041 Change is -0.000000145778990 Root 14 : 2.958271942001758 Change is -0.000000141360092 Root 15 : 2.960623558350385 Change is -0.000000139772539 Root 16 : 3.073883791644391 Change is -0.000000156588507 Root 17 : 3.251797783510548 Change is -0.000000128354253 Root 18 : 3.252149562166331 Change is -0.000000134130426 Root 19 : 3.255018631635114 Change is -0.000000129575475 Root 20 : 3.273130179767044 Change is -0.000000158515845 Root 21 : 3.438756965407028 Change is -0.000000152454514 Root 22 : 3.589299492195674 Change is -0.000000143200685 Root 23 : 3.681235207135496 Change is -0.000000156584273 Root 24 : 3.710340585545453 Change is -0.000000153208760 Root 25 : 3.721139931003909 Change is -0.000000145779431 Root 26 : 3.766371688346970 Change is -0.000000148420773 Root 27 : 3.871945556774636 Change is -0.000000158912087 Root 28 : 4.032223870622367 Change is -0.000000148794086 Root 29 : 4.034585342590229 Change is -0.000000139456073 Root 30 : 4.070860265421795 Change is -0.000000149434118 Root 31 : 4.128345308364461 Change is -0.000000146430109 Root 32 : 4.232456783033515 Change is -0.000000164967346 Root 33 : 4.248704942356033 Change is -0.000000156886325 Root 34 : 4.263755327006263 Change is -0.000000139884076 Root 35 : 4.267283000317021 Change is -0.000000140416268 Root 36 : 4.289231551096768 Change is -0.000000156956475 Root 37 : 4.405490773154515 Change is -0.000000176239976 Root 38 : 4.410872264147888 Change is -0.000000165887545 Root 39 : 4.445526430207085 Change is -0.000000131839803 Root 40 : 4.452597458583793 Change is -0.000000132013383 Root 41 : 4.458655852368421 Change is -0.000000116929454 Root 42 : 4.460080491007515 Change is -0.000000161278994 Root 43 : 4.583445369682015 Change is -0.000000137607535 Root 44 : 4.584109276713747 Change is -0.000000128476527 Root 45 : 4.585808618872300 Change is -0.000000113048339 Root 46 : 4.665285004120905 Change is -0.000000145631097 Root 47 : 4.709828455854054 Change is -0.000000154410617 Root 48 : 4.740061714578456 Change is -0.000000163046172 Root 49 : 4.748756711728687 Change is -0.000000147916846 Root 50 : 4.753079741545062 Change is -0.000000152768370 Root 51 : 4.757651994228907 Change is -0.000000158995385 Root 52 : 4.769405186457816 Change is -0.000000148666334 Root 53 : 4.879728778213947 Change is -0.000000128884965 Root 54 : 4.902335538190170 Change is -0.000000149587670 Root 55 : 4.911685567561213 Change is -0.000000146323357 Root 56 : 4.934773813868675 Change is -0.000000162328335 Root 57 : 4.963679596493236 Change is -0.000000155879651 Root 58 : 5.013685935015558 Change is -0.000000143994523 Root 59 : 5.017720538298542 Change is -0.000000147609873 Root 60 : 5.027910550402321 Change is -0.000000156486535 Root 61 : 5.062451436318606 Change is -0.000000146109885 Root 62 : 5.068581365271107 Change is -0.000000141220628 Root 63 : 5.076537217664135 Change is -0.000000157887268 Root 64 : 5.189708357069909 Change is -0.000000151523830 Root 65 : 5.233433757448998 Change is -0.000000145655957 Root 66 : 5.263467944699963 Change is -0.000000142322372 Root 67 : 5.282734393761487 Change is -0.000000139459328 Root 68 : 5.325664036343860 Change is -0.000000147693177 Root 69 : 5.342385716071006 Change is -0.000000152475710 Root 70 : 5.483523703301420 Change is -0.000000168165477 Root 71 : 5.497186053669012 Change is -0.000000161706685 Root 72 : 5.532203214536562 Change is -0.000000152416619 Root 73 : 5.620806990858628 Change is -0.000000146948590 Root 74 : 5.638023644928945 Change is -0.000000152244831 Root 75 : 5.638830712085503 Change is -0.000000167314963 Root 76 : 5.667133682943332 Change is -0.000000146350307 Root 77 : 5.673955398137337 Change is -0.000000166276837 Root 78 : 5.739325519340890 Change is -0.000000162479527 Root 79 : 5.751893482184442 Change is -0.000000158282740 Root 80 : 5.763152292712925 Change is -0.000000167390813 Root 81 : 5.785709452713569 Change is -0.000000151384276 Root 82 : 5.790985491408648 Change is -0.000000146328739 Root 83 : 5.877651000466602 Change is -0.000000144623427 Root 84 : 5.890179045564308 Change is -0.000000147799243 Root 85 : 5.942656797032750 Change is -0.000000164457164 Root 86 : 5.950936219193786 Change is -0.000000158336718 Root 87 : 6.024200952778170 Change is -0.000000146409883 Root 88 : 6.025133619279137 Change is -0.000000127884009 Root 89 : 6.033354977021195 Change is -0.000000146700647 Root 90 : 6.065643354239261 Change is -0.000000150082703 Root 91 : 6.071852352496554 Change is -0.000000155145849 Root 92 : 6.107183961203556 Change is -0.000000088901918 Root 93 : 6.127041536108819 Change is -0.000000132075724 Root 94 : 6.130417191533833 Change is -0.000000138158259 Root 95 : 6.157081603690605 Change is -0.000000139069931 Root 96 : 6.159465483278651 Change is -0.000000142290187 Root 97 : 6.199331619286891 Change is -0.000000151478789 Root 98 : 6.219584310031306 Change is -0.000000142868953 Root 99 : 6.278337792909732 Change is -0.000000156193440 Root 100 : 6.297193669935715 Change is -0.000000128455782 Iteration 3 Dimension 315 NMult 5858 Root 1 not converged, maximum delta is 0.000001065257340 Root 2 not converged, maximum delta is 0.000001059774824 Root 3 not converged, maximum delta is 0.000001048969526 Root 4 not converged, maximum delta is 0.000001059218491 Root 5 not converged, maximum delta is 0.000001071156773 Root 6 not converged, maximum delta is 0.000001075652763 Root 7 not converged, maximum delta is 0.000001158881737 Root 8 not converged, maximum delta is 0.000001081263150 Root 9 not converged, maximum delta is 0.000001050750818 Root 10 not converged, maximum delta is 0.000001034418014 Root 11 not converged, maximum delta is 0.000001025906847 Root 12 not converged, maximum delta is 0.000001036839062 Root 13 not converged, maximum delta is 0.000001030202693 Root 14 not converged, maximum delta is 0.000001033460624 Root 15 not converged, maximum delta is 0.000001036871000 Root 16 not converged, maximum delta is 0.000001045189272 Root 17 not converged, maximum delta is 0.000001029408643 Root 18 not converged, maximum delta is 0.000001032689355 Root 19 not converged, maximum delta is 0.000001025789969 Root 20 not converged, maximum delta is 0.000001027232873 Root 21 not converged, maximum delta is 0.000001049045138 Root 22 not converged, maximum delta is 0.000001074229124 Root 23 not converged, maximum delta is 0.000001079818447 Root 24 not converged, maximum delta is 0.000001035118102 Root 25 not converged, maximum delta is 0.000001053364598 Root 26 not converged, maximum delta is 0.000001033609938 Root 27 not converged, maximum delta is 0.000001050470324 Root 28 not converged, maximum delta is 0.000001038949761 Root 29 not converged, maximum delta is 0.000001076415355 Root 30 not converged, maximum delta is 0.000001057895937 Root 31 not converged, maximum delta is 0.000001037914824 Root 32 not converged, maximum delta is 0.000001064403146 Root 33 not converged, maximum delta is 0.000001034198998 Root 34 not converged, maximum delta is 0.000001024458609 Root 35 not converged, maximum delta is 0.000001043838699 Root 36 not converged, maximum delta is 0.000001032022878 Root 37 not converged, maximum delta is 0.000001063034442 Root 38 not converged, maximum delta is 0.000001036312535 Root 39 not converged, maximum delta is 0.000020610283565 Root 40 not converged, maximum delta is 0.000001046585960 Root 41 not converged, maximum delta is 0.000001027309090 Root 42 not converged, maximum delta is 0.000001153183378 Root 43 not converged, maximum delta is 0.000001023678175 Root 44 not converged, maximum delta is 0.000001026311617 Root 45 not converged, maximum delta is 0.000001030537258 Root 46 not converged, maximum delta is 0.000001037124656 Root 47 not converged, maximum delta is 0.000001059589234 Root 48 not converged, maximum delta is 0.000001034647759 Root 49 not converged, maximum delta is 0.000001039205009 Root 50 not converged, maximum delta is 0.000001087931411 Root 51 not converged, maximum delta is 0.000001082498633 Root 52 not converged, maximum delta is 0.000001048646864 Root 53 not converged, maximum delta is 0.000001044013268 Root 54 not converged, maximum delta is 0.000001094568596 Root 55 not converged, maximum delta is 0.000001036153614 Root 56 not converged, maximum delta is 0.000001039604956 Root 57 not converged, maximum delta is 0.000001064098705 Root 58 not converged, maximum delta is 0.000001042699996 Root 59 not converged, maximum delta is 0.000001059783798 Root 60 not converged, maximum delta is 0.000001046844292 Root 61 not converged, maximum delta is 0.000001034496968 Root 62 not converged, maximum delta is 0.000001030585130 Root 63 not converged, maximum delta is 0.000001040657853 Root 64 not converged, maximum delta is 0.000001041373328 Root 65 not converged, maximum delta is 0.000001053306440 Root 66 not converged, maximum delta is 0.000001049144836 Root 67 not converged, maximum delta is 0.000001138594749 Root 68 not converged, maximum delta is 0.000001314160411 Root 69 not converged, maximum delta is 0.000001121039089 Root 70 not converged, maximum delta is 0.000001054253146 Root 71 not converged, maximum delta is 0.000001069226577 Root 72 not converged, maximum delta is 0.000001719560392 Root 73 not converged, maximum delta is 0.000001038526811 Root 74 not converged, maximum delta is 0.000001087462225 Root 75 not converged, maximum delta is 0.000001073408423 Root 76 not converged, maximum delta is 0.000001096256053 Root 77 not converged, maximum delta is 0.000001057933227 Root 78 not converged, maximum delta is 0.000001135261295 Root 79 not converged, maximum delta is 0.000001028718946 Root 80 not converged, maximum delta is 0.000002268781527 Root 81 not converged, maximum delta is 0.000001034552541 Root 82 not converged, maximum delta is 0.000001634715898 Root 83 not converged, maximum delta is 0.000007058764463 Root 84 not converged, maximum delta is 0.000001034030097 Root 85 not converged, maximum delta is 0.000002557765071 Root 86 not converged, maximum delta is 0.000003001401840 Root 87 not converged, maximum delta is 0.000003960526322 Root 88 not converged, maximum delta is 0.000001038684906 Root 89 not converged, maximum delta is 0.000002251644268 Root 90 not converged, maximum delta is 0.000004125533568 Root 91 not converged, maximum delta is 0.000008241652308 Root 92 not converged, maximum delta is 0.000031950615068 Root 93 not converged, maximum delta is 0.000001038439439 Root 94 not converged, maximum delta is 0.000002199221842 Root 95 not converged, maximum delta is 0.000001038440626 Root 96 not converged, maximum delta is 0.000001025991629 Root 97 not converged, maximum delta is 0.000001044326208 Root 98 not converged, maximum delta is 0.000001053514782 Root 99 not converged, maximum delta is 0.000001688690809 Root 100 not converged, maximum delta is 0.000003651758665 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448535 Change is -0.000000000332955 Root 2 : 0.879666641320542 Change is -0.000000000394910 Root 3 : 1.262067395232498 Change is -0.000000000387016 Root 4 : 1.278512338778412 Change is -0.000000000418694 Root 5 : 1.569823465772316 Change is -0.000000000437711 Root 6 : 2.397375241227460 Change is -0.000000000354949 Root 7 : 2.403170648703620 Change is -0.000000000347257 Root 8 : 2.459710147117929 Change is -0.000000000566770 Root 9 : 2.608493175113489 Change is -0.000000000331420 Root 10 : 2.623556267396228 Change is -0.000000000362417 Root 11 : 2.633418801112466 Change is -0.000000000270422 Root 12 : 2.633927845508889 Change is -0.000000000221461 Root 13 : 2.637215966234527 Change is -0.000000000264514 Root 14 : 2.958271941748492 Change is -0.000000000253266 Root 15 : 2.960623558016369 Change is -0.000000000334017 Root 16 : 3.073883791278921 Change is -0.000000000365470 Root 17 : 3.251797783354364 Change is -0.000000000156184 Root 18 : 3.252149561939906 Change is -0.000000000226425 Root 19 : 3.255018631378201 Change is -0.000000000256913 Root 20 : 3.273130179433849 Change is -0.000000000333195 Root 21 : 3.438756965093882 Change is -0.000000000313146 Root 22 : 3.589299491630767 Change is -0.000000000564908 Root 23 : 3.681235206664195 Change is -0.000000000471301 Root 24 : 3.710340585103557 Change is -0.000000000441897 Root 25 : 3.721139930649649 Change is -0.000000000354260 Root 26 : 3.766371687927321 Change is -0.000000000419649 Root 27 : 3.871945556385147 Change is -0.000000000389490 Root 28 : 4.032223870296740 Change is -0.000000000325628 Root 29 : 4.034585342288538 Change is -0.000000000301692 Root 30 : 4.070860264933278 Change is -0.000000000488518 Root 31 : 4.128345307891618 Change is -0.000000000472842 Root 32 : 4.232456782712850 Change is -0.000000000320665 Root 33 : 4.248704942012226 Change is -0.000000000343807 Root 34 : 4.263755326778328 Change is -0.000000000227934 Root 35 : 4.267283000065370 Change is -0.000000000251651 Root 36 : 4.289231550740326 Change is -0.000000000356443 Root 37 : 4.405490772658911 Change is -0.000000000495604 Root 38 : 4.410872263781065 Change is -0.000000000366824 Root 39 : 4.445526417535003 Change is -0.000000012672082 Root 40 : 4.452597458519491 Change is -0.000000000064303 Root 41 : 4.458655852166897 Change is -0.000000000201524 Root 42 : 4.460080490571573 Change is -0.000000000435942 Root 43 : 4.583445369510004 Change is -0.000000000172011 Root 44 : 4.584109276520684 Change is -0.000000000193063 Root 45 : 4.585808618693889 Change is -0.000000000178411 Root 46 : 4.665285003712360 Change is -0.000000000408545 Root 47 : 4.709828455441232 Change is -0.000000000412822 Root 48 : 4.740061714202960 Change is -0.000000000375496 Root 49 : 4.748756711354734 Change is -0.000000000373953 Root 50 : 4.753079741138914 Change is -0.000000000406147 Root 51 : 4.757651993885120 Change is -0.000000000343787 Root 52 : 4.769405186023479 Change is -0.000000000434337 Root 53 : 4.879728777672278 Change is -0.000000000541669 Root 54 : 4.902335537559506 Change is -0.000000000630664 Root 55 : 4.911685567191798 Change is -0.000000000369414 Root 56 : 4.934773813436640 Change is -0.000000000432036 Root 57 : 4.963679596083356 Change is -0.000000000409881 Root 58 : 5.013685934637413 Change is -0.000000000378145 Root 59 : 5.017720537908072 Change is -0.000000000390471 Root 60 : 5.027910550048189 Change is -0.000000000354132 Root 61 : 5.062451436034338 Change is -0.000000000284268 Root 62 : 5.068581364986334 Change is -0.000000000284773 Root 63 : 5.076537217262905 Change is -0.000000000401230 Root 64 : 5.189708356707911 Change is -0.000000000361998 Root 65 : 5.233433756878816 Change is -0.000000000570182 Root 66 : 5.263467944285606 Change is -0.000000000414357 Root 67 : 5.282734393299394 Change is -0.000000000462093 Root 68 : 5.325664035956548 Change is -0.000000000387312 Root 69 : 5.342385715642441 Change is -0.000000000428565 Root 70 : 5.483523702878240 Change is -0.000000000423179 Root 71 : 5.497186053172414 Change is -0.000000000496598 Root 72 : 5.532203214152110 Change is -0.000000000384452 Root 73 : 5.620806990545645 Change is -0.000000000312983 Root 74 : 5.638023644608578 Change is -0.000000000320368 Root 75 : 5.638830711597413 Change is -0.000000000488090 Root 76 : 5.667133682498515 Change is -0.000000000444816 Root 77 : 5.673955397749920 Change is -0.000000000387417 Root 78 : 5.739325518577793 Change is -0.000000000763097 Root 79 : 5.751893481825830 Change is -0.000000000358612 Root 80 : 5.763152290993890 Change is -0.000000001719034 Root 81 : 5.785709452256873 Change is -0.000000000456696 Root 82 : 5.790985490709950 Change is -0.000000000698698 Root 83 : 5.877650989522479 Change is -0.000000010944123 Root 84 : 5.890179045243849 Change is -0.000000000320459 Root 85 : 5.942656796824586 Change is -0.000000000208164 Root 86 : 5.950936218676137 Change is -0.000000000517648 Root 87 : 6.024200952197616 Change is -0.000000000580554 Root 88 : 6.025133619024622 Change is -0.000000000254515 Root 89 : 6.033354976658538 Change is -0.000000000362657 Root 90 : 6.065643353940447 Change is -0.000000000298813 Root 91 : 6.071852350534598 Change is -0.000000001961957 Root 92 : 6.107183891155222 Change is -0.000000070048334 Root 93 : 6.127041535829230 Change is -0.000000000279589 Root 94 : 6.130417191090438 Change is -0.000000000443395 Root 95 : 6.157081603410732 Change is -0.000000000279873 Root 96 : 6.159465482996756 Change is -0.000000000281894 Root 97 : 6.199331618946045 Change is -0.000000000340846 Root 98 : 6.219584309735189 Change is -0.000000000296117 Root 99 : 6.278337792580519 Change is -0.000000000329213 Root 100 : 6.297193669622714 Change is -0.000000000313002 Iteration 4 Dimension 415 NMult 5958 Root 1 not converged, maximum delta is 0.000001006910251 Root 2 not converged, maximum delta is 0.000001007528114 Root 3 not converged, maximum delta is 0.000001009584154 Root 4 not converged, maximum delta is 0.000001031332770 Root 5 not converged, maximum delta is 0.000001020806383 Root 6 not converged, maximum delta is 0.000001006484620 Root 7 not converged, maximum delta is 0.000001023541294 Root 8 not converged, maximum delta is 0.000001029597291 Root 9 not converged, maximum delta is 0.000001015105461 Root 10 not converged, maximum delta is 0.000001000957706 Root 11 not converged, maximum delta is 0.000001000656183 Root 12 has converged. Root 13 not converged, maximum delta is 0.000001001671021 Root 14 has converged. Root 15 not converged, maximum delta is 0.000001012963929 Root 16 not converged, maximum delta is 0.000001007352403 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000345651 Root 19 not converged, maximum delta is 0.000001004656575 Root 20 not converged, maximum delta is 0.000001001081041 Root 21 not converged, maximum delta is 0.000001001273217 Root 22 not converged, maximum delta is 0.000001012338248 Root 23 not converged, maximum delta is 0.000001010365586 Root 24 not converged, maximum delta is 0.000001000183335 Root 25 not converged, maximum delta is 0.000001000433487 Root 26 not converged, maximum delta is 0.000001011312940 Root 27 not converged, maximum delta is 0.000001000155253 Root 28 not converged, maximum delta is 0.000001010944342 Root 29 not converged, maximum delta is 0.000001012123863 Root 30 not converged, maximum delta is 0.000001008099896 Root 31 not converged, maximum delta is 0.000001012431989 Root 32 not converged, maximum delta is 0.000001581950447 Root 33 not converged, maximum delta is 0.000001025099105 Root 34 not converged, maximum delta is 0.000001005692071 Root 35 not converged, maximum delta is 0.000001000289815 Root 36 not converged, maximum delta is 0.000001005527680 Root 37 not converged, maximum delta is 0.000001007102418 Root 38 not converged, maximum delta is 0.000001006452805 Root 39 not converged, maximum delta is 0.000001028919415 Root 40 not converged, maximum delta is 0.000001014608656 Root 41 not converged, maximum delta is 0.000001011411707 Root 42 not converged, maximum delta is 0.000001010704472 Root 43 not converged, maximum delta is 0.000001008627102 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001017182250 Root 46 not converged, maximum delta is 0.000001021196021 Root 47 not converged, maximum delta is 0.000001015577126 Root 48 not converged, maximum delta is 0.000001021960493 Root 49 not converged, maximum delta is 0.000001020592056 Root 50 not converged, maximum delta is 0.000001004159507 Root 51 not converged, maximum delta is 0.000001012001484 Root 52 not converged, maximum delta is 0.000001008855872 Root 53 not converged, maximum delta is 0.000001064921744 Root 54 not converged, maximum delta is 0.000001027869012 Root 55 has converged. Root 56 not converged, maximum delta is 0.000001005052311 Root 57 not converged, maximum delta is 0.000001017758778 Root 58 not converged, maximum delta is 0.000001011514973 Root 59 not converged, maximum delta is 0.000001003075946 Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000651461 Root 62 not converged, maximum delta is 0.000001006900835 Root 63 not converged, maximum delta is 0.000001001652843 Root 64 not converged, maximum delta is 0.000001017226997 Root 65 not converged, maximum delta is 0.000001018993981 Root 66 not converged, maximum delta is 0.000001000531933 Root 67 not converged, maximum delta is 0.000001011680545 Root 68 not converged, maximum delta is 0.000001038474059 Root 69 not converged, maximum delta is 0.000001013275405 Root 70 not converged, maximum delta is 0.000001013652620 Root 71 not converged, maximum delta is 0.000001008551367 Root 72 not converged, maximum delta is 0.000001102607794 Root 73 not converged, maximum delta is 0.000001001252950 Root 74 not converged, maximum delta is 0.000001039859779 Root 75 not converged, maximum delta is 0.000001033579765 Root 76 not converged, maximum delta is 0.000001005862779 Root 77 not converged, maximum delta is 0.000001024117699 Root 78 not converged, maximum delta is 0.000001016729124 Root 79 not converged, maximum delta is 0.000001008562627 Root 80 not converged, maximum delta is 0.000001036066617 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001015169170 Root 83 not converged, maximum delta is 0.000001047104021 Root 84 not converged, maximum delta is 0.000001010159870 Root 85 not converged, maximum delta is 0.000001114891257 Root 86 not converged, maximum delta is 0.000001009328957 Root 87 not converged, maximum delta is 0.000001204338944 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001031121511 Root 90 not converged, maximum delta is 0.000001767455291 Root 91 not converged, maximum delta is 0.000001042089141 Root 92 not converged, maximum delta is 0.000001778666597 Root 93 not converged, maximum delta is 0.000001007256492 Root 94 not converged, maximum delta is 0.000001092933919 Root 95 not converged, maximum delta is 0.000001007236176 Root 96 not converged, maximum delta is 0.000001005289993 Root 97 not converged, maximum delta is 0.000001004024844 Root 98 not converged, maximum delta is 0.000001017041528 Root 99 not converged, maximum delta is 0.000001468672058 Root 100 not converged, maximum delta is 0.000001234991841 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440670 Change is -0.000000000007864 Root 2 : 0.879666641308690 Change is -0.000000000011852 Root 3 : 1.262067395222334 Change is -0.000000000010164 Root 4 : 1.278512338765540 Change is -0.000000000012872 Root 5 : 1.569823465761997 Change is -0.000000000010319 Root 6 : 2.397375241218247 Change is -0.000000000009214 Root 7 : 2.403170648692169 Change is -0.000000000011451 Root 8 : 2.459710147099348 Change is -0.000000000018582 Root 9 : 2.608493175103949 Change is -0.000000000009540 Root 10 : 2.623556267386531 Change is -0.000000000009697 Root 11 : 2.633418801105232 Change is -0.000000000007234 Root 12 : 2.633927845501757 Change is -0.000000000007132 Root 13 : 2.637215966225717 Change is -0.000000000008810 Root 14 : 2.958271941740944 Change is -0.000000000007548 Root 15 : 2.960623558003207 Change is -0.000000000013161 Root 16 : 3.073883791267404 Change is -0.000000000011517 Root 17 : 3.251797783349445 Change is -0.000000000004919 Root 18 : 3.252149561934504 Change is -0.000000000005403 Root 19 : 3.255018631371509 Change is -0.000000000006692 Root 20 : 3.273130179423314 Change is -0.000000000010535 Root 21 : 3.438756965084158 Change is -0.000000000009724 Root 22 : 3.589299491605024 Change is -0.000000000025743 Root 23 : 3.681235206649403 Change is -0.000000000014791 Root 24 : 3.710340585090045 Change is -0.000000000013512 Root 25 : 3.721139930639699 Change is -0.000000000009950 Root 26 : 3.766371687913727 Change is -0.000000000013594 Root 27 : 3.871945556371681 Change is -0.000000000013466 Root 28 : 4.032223870285758 Change is -0.000000000010982 Root 29 : 4.034585342276398 Change is -0.000000000012139 Root 30 : 4.070860264914296 Change is -0.000000000018981 Root 31 : 4.128345307869528 Change is -0.000000000022091 Root 32 : 4.232456782534471 Change is -0.000000000178379 Root 33 : 4.248704941958811 Change is -0.000000000053415 Root 34 : 4.263755326765610 Change is -0.000000000012718 Root 35 : 4.267283000055327 Change is -0.000000000010043 Root 36 : 4.289231550727655 Change is -0.000000000012670 Root 37 : 4.405490772643414 Change is -0.000000000015497 Root 38 : 4.410872263768370 Change is -0.000000000012695 Root 39 : 4.445526417324250 Change is -0.000000000210753 Root 40 : 4.452597458425441 Change is -0.000000000094050 Root 41 : 4.458655852159036 Change is -0.000000000007862 Root 42 : 4.460080490557367 Change is -0.000000000014206 Root 43 : 4.583445369504680 Change is -0.000000000005325 Root 44 : 4.584109276513899 Change is -0.000000000006785 Root 45 : 4.585808618687206 Change is -0.000000000006683 Root 46 : 4.665285003696404 Change is -0.000000000015957 Root 47 : 4.709828455426635 Change is -0.000000000014597 Root 48 : 4.740061714189046 Change is -0.000000000013914 Root 49 : 4.748756711338053 Change is -0.000000000016681 Root 50 : 4.753079741124949 Change is -0.000000000013966 Root 51 : 4.757651993871153 Change is -0.000000000013967 Root 52 : 4.769405186005242 Change is -0.000000000018237 Root 53 : 4.879728777643709 Change is -0.000000000028569 Root 54 : 4.902335537529452 Change is -0.000000000030054 Root 55 : 4.911685567177360 Change is -0.000000000014438 Root 56 : 4.934773813420182 Change is -0.000000000016457 Root 57 : 4.963679596066007 Change is -0.000000000017348 Root 58 : 5.013685934620767 Change is -0.000000000016646 Root 59 : 5.017720537893240 Change is -0.000000000014831 Root 60 : 5.027910550035880 Change is -0.000000000012309 Root 61 : 5.062451436023504 Change is -0.000000000010834 Root 62 : 5.068581364976495 Change is -0.000000000009838 Root 63 : 5.076537217247513 Change is -0.000000000015391 Root 64 : 5.189708356693799 Change is -0.000000000014111 Root 65 : 5.233433756854791 Change is -0.000000000024025 Root 66 : 5.263467944269337 Change is -0.000000000016269 Root 67 : 5.282734393279574 Change is -0.000000000019820 Root 68 : 5.325664035938050 Change is -0.000000000018499 Root 69 : 5.342385715622471 Change is -0.000000000019971 Root 70 : 5.483523702860756 Change is -0.000000000017484 Root 71 : 5.497186053151242 Change is -0.000000000021172 Root 72 : 5.532203214120960 Change is -0.000000000031150 Root 73 : 5.620806990537878 Change is -0.000000000007766 Root 74 : 5.638023644594293 Change is -0.000000000014284 Root 75 : 5.638830711565195 Change is -0.000000000032217 Root 76 : 5.667133682473803 Change is -0.000000000024712 Root 77 : 5.673955397734720 Change is -0.000000000015200 Root 78 : 5.739325518533915 Change is -0.000000000043877 Root 79 : 5.751893481808334 Change is -0.000000000017497 Root 80 : 5.763152290847773 Change is -0.000000000146117 Root 81 : 5.785709452211325 Change is -0.000000000045548 Root 82 : 5.790985490545679 Change is -0.000000000164271 Root 83 : 5.877650989073935 Change is -0.000000000448544 Root 84 : 5.890179045215779 Change is -0.000000000028070 Root 85 : 5.942656796355150 Change is -0.000000000469436 Root 86 : 5.950936218616738 Change is -0.000000000059399 Root 87 : 6.024200952139403 Change is -0.000000000058213 Root 88 : 6.025133619013344 Change is -0.000000000011278 Root 89 : 6.033354976626510 Change is -0.000000000032028 Root 90 : 6.065643353620795 Change is -0.000000000319653 Root 91 : 6.071852350208805 Change is -0.000000000325792 Root 92 : 6.107183890951381 Change is -0.000000000203841 Root 93 : 6.127041535816325 Change is -0.000000000012905 Root 94 : 6.130417190991189 Change is -0.000000000099249 Root 95 : 6.157081603399563 Change is -0.000000000011168 Root 96 : 6.159465482982913 Change is -0.000000000013843 Root 97 : 6.199331618939550 Change is -0.000000000006495 Root 98 : 6.219584309720384 Change is -0.000000000014805 Root 99 : 6.278337792503499 Change is -0.000000000077020 Root 100 : 6.297193669295044 Change is -0.000000000327669 Iteration 5 Dimension 507 NMult 6050 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000441543 Root 3 not converged, maximum delta is 0.000001003340711 Root 4 not converged, maximum delta is 0.000001000859394 Root 5 not converged, maximum delta is 0.000001007413049 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000048096 Root 8 not converged, maximum delta is 0.000001010756050 Root 9 not converged, maximum delta is 0.000001007348969 Root 10 not converged, maximum delta is 0.000001000379489 Root 11 not converged, maximum delta is 0.000001000074334 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000540036 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001008867286 Root 21 not converged, maximum delta is 0.000001000401054 Root 22 not converged, maximum delta is 0.000001006885980 Root 23 not converged, maximum delta is 0.000001002694547 Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001012095688 Root 27 not converged, maximum delta is 0.000001001322678 Root 28 not converged, maximum delta is 0.000001000123450 Root 29 not converged, maximum delta is 0.000001000127458 Root 30 not converged, maximum delta is 0.000001000005546 Root 31 not converged, maximum delta is 0.000001005075058 Root 32 not converged, maximum delta is 0.000001029735201 Root 33 not converged, maximum delta is 0.000001009656288 Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000251402 Root 37 has converged. Root 38 not converged, maximum delta is 0.000001005629764 Root 39 not converged, maximum delta is 0.000001001840228 Root 40 not converged, maximum delta is 0.000001030807437 Root 41 not converged, maximum delta is 0.000001000539880 Root 42 not converged, maximum delta is 0.000001002371689 Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000049755 Root 46 has converged. Root 47 not converged, maximum delta is 0.000001007117336 Root 48 not converged, maximum delta is 0.000001009287391 Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000185553 Root 51 not converged, maximum delta is 0.000001000328219 Root 52 has converged. Root 53 not converged, maximum delta is 0.000001016103652 Root 54 not converged, maximum delta is 0.000001012468720 Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001013975470 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000346518 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001015138910 Root 66 not converged, maximum delta is 0.000001003413781 Root 67 has converged. Root 68 not converged, maximum delta is 0.000001008714027 Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000345986 Root 71 not converged, maximum delta is 0.000001005537623 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001017008401 Root 74 not converged, maximum delta is 0.000001000969249 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001003414469 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000578285 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000566930 Root 81 not converged, maximum delta is 0.000001000371648 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001009707414 Root 84 not converged, maximum delta is 0.000001002477550 Root 85 not converged, maximum delta is 0.000001009929983 Root 86 not converged, maximum delta is 0.000001006853507 Root 87 not converged, maximum delta is 0.000001000560312 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001001481185 Root 90 not converged, maximum delta is 0.000001034530026 Root 91 not converged, maximum delta is 0.000001009547109 Root 92 not converged, maximum delta is 0.000001811521403 Root 93 not converged, maximum delta is 0.000001000223108 Root 94 not converged, maximum delta is 0.000001011758301 Root 95 not converged, maximum delta is 0.000001000034147 Root 96 not converged, maximum delta is 0.000001000415577 Root 97 not converged, maximum delta is 0.000001001294603 Root 98 not converged, maximum delta is 0.000001000380181 Root 99 not converged, maximum delta is 0.000001016633933 Root 100 not converged, maximum delta is 0.000002140372226 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439370 Change is -0.000000000001301 Root 2 : 0.879666641307136 Change is -0.000000000001554 Root 3 : 1.262067395220393 Change is -0.000000000001941 Root 4 : 1.278512338763519 Change is -0.000000000002021 Root 5 : 1.569823465760006 Change is -0.000000000001991 Root 6 : 2.397375241216390 Change is -0.000000000001856 Root 7 : 2.403170648689851 Change is -0.000000000002318 Root 8 : 2.459710147096902 Change is -0.000000000002446 Root 9 : 2.608493175102440 Change is -0.000000000001509 Root 10 : 2.623556267384995 Change is -0.000000000001536 Root 11 : 2.633418801104396 Change is -0.000000000000836 Root 12 : 2.633927845501550 Change is -0.000000000000208 Root 13 : 2.637215966224166 Change is -0.000000000001551 Root 14 : 2.958271941740803 Change is -0.000000000000140 Root 15 : 2.960623558001315 Change is -0.000000000001892 Root 16 : 3.073883791265107 Change is -0.000000000002298 Root 17 : 3.251797783349335 Change is -0.000000000000110 Root 18 : 3.252149561933687 Change is -0.000000000000816 Root 19 : 3.255018631370356 Change is -0.000000000001153 Root 20 : 3.273130179421254 Change is -0.000000000002060 Root 21 : 3.438756965082603 Change is -0.000000000001554 Root 22 : 3.589299491601101 Change is -0.000000000003924 Root 23 : 3.681235206646605 Change is -0.000000000002798 Root 24 : 3.710340585088060 Change is -0.000000000001985 Root 25 : 3.721139930637991 Change is -0.000000000001708 Root 26 : 3.766371687911257 Change is -0.000000000002470 Root 27 : 3.871945556368823 Change is -0.000000000002858 Root 28 : 4.032223870283866 Change is -0.000000000001891 Root 29 : 4.034585342274512 Change is -0.000000000001886 Root 30 : 4.070860264910722 Change is -0.000000000003575 Root 31 : 4.128345307865468 Change is -0.000000000004060 Root 32 : 4.232456782419606 Change is -0.000000000114866 Root 33 : 4.248704941942426 Change is -0.000000000016386 Root 34 : 4.263755326762836 Change is -0.000000000002774 Root 35 : 4.267283000053265 Change is -0.000000000002063 Root 36 : 4.289231550725096 Change is -0.000000000002560 Root 37 : 4.405490772640434 Change is -0.000000000002980 Root 38 : 4.410872263766197 Change is -0.000000000002173 Root 39 : 4.445526417300128 Change is -0.000000000024122 Root 40 : 4.452597458301288 Change is -0.000000000124153 Root 41 : 4.458655852156876 Change is -0.000000000002159 Root 42 : 4.460080490554690 Change is -0.000000000002677 Root 43 : 4.583445369503741 Change is -0.000000000000939 Root 44 : 4.584109276513798 Change is -0.000000000000100 Root 45 : 4.585808618685802 Change is -0.000000000001405 Root 46 : 4.665285003693731 Change is -0.000000000002672 Root 47 : 4.709828455423708 Change is -0.000000000002927 Root 48 : 4.740061714186568 Change is -0.000000000002477 Root 49 : 4.748756711335362 Change is -0.000000000002690 Root 50 : 4.753079741122529 Change is -0.000000000002420 Root 51 : 4.757651993867754 Change is -0.000000000003398 Root 52 : 4.769405186001930 Change is -0.000000000003313 Root 53 : 4.879728777638677 Change is -0.000000000005032 Root 54 : 4.902335537524059 Change is -0.000000000005393 Root 55 : 4.911685567177148 Change is -0.000000000000211 Root 56 : 4.934773813416824 Change is -0.000000000003357 Root 57 : 4.963679596062351 Change is -0.000000000003655 Root 58 : 5.013685934618259 Change is -0.000000000002507 Root 59 : 5.017720537890601 Change is -0.000000000002639 Root 60 : 5.027910550035688 Change is -0.000000000000193 Root 61 : 5.062451436021365 Change is -0.000000000002139 Root 62 : 5.068581364974151 Change is -0.000000000002344 Root 63 : 5.076537217244929 Change is -0.000000000002585 Root 64 : 5.189708356690617 Change is -0.000000000003183 Root 65 : 5.233433756849645 Change is -0.000000000005146 Root 66 : 5.263467944266189 Change is -0.000000000003147 Root 67 : 5.282734393275629 Change is -0.000000000003944 Root 68 : 5.325664035934355 Change is -0.000000000003695 Root 69 : 5.342385715617326 Change is -0.000000000005144 Root 70 : 5.483523702856889 Change is -0.000000000003868 Root 71 : 5.497186053147122 Change is -0.000000000004119 Root 72 : 5.532203214114588 Change is -0.000000000006372 Root 73 : 5.620806990515132 Change is -0.000000000022746 Root 74 : 5.638023644590962 Change is -0.000000000003332 Root 75 : 5.638830711548373 Change is -0.000000000016822 Root 76 : 5.667133682467786 Change is -0.000000000006016 Root 77 : 5.673955397731060 Change is -0.000000000003660 Root 78 : 5.739325518527551 Change is -0.000000000006365 Root 79 : 5.751893481805249 Change is -0.000000000003085 Root 80 : 5.763152290837736 Change is -0.000000000010037 Root 81 : 5.785709452210579 Change is -0.000000000000745 Root 82 : 5.790985490535435 Change is -0.000000000010244 Root 83 : 5.877650989056856 Change is -0.000000000017079 Root 84 : 5.890179045151151 Change is -0.000000000064628 Root 85 : 5.942656796317385 Change is -0.000000000037766 Root 86 : 5.950936218610389 Change is -0.000000000006350 Root 87 : 6.024200952133695 Change is -0.000000000005708 Root 88 : 6.025133619013149 Change is -0.000000000000195 Root 89 : 6.033354976623185 Change is -0.000000000003325 Root 90 : 6.065643353594879 Change is -0.000000000025915 Root 91 : 6.071852350177415 Change is -0.000000000031390 Root 92 : 6.107183890278083 Change is -0.000000000673298 Root 93 : 6.127041535812170 Change is -0.000000000004155 Root 94 : 6.130417190953779 Change is -0.000000000037410 Root 95 : 6.157081603396446 Change is -0.000000000003117 Root 96 : 6.159465482979693 Change is -0.000000000003220 Root 97 : 6.199331618935186 Change is -0.000000000004365 Root 98 : 6.219584309716614 Change is -0.000000000003770 Root 99 : 6.278337792464045 Change is -0.000000000039454 Root 100 : 6.297193669213029 Change is -0.000000000082015 Iteration 6 Dimension 572 NMult 6115 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000101509 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001001456304 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000083584 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000058797 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.000001000139642 Root 14 not converged, maximum delta is 0.000001000419098 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000317020 Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000700551 Root 23 not converged, maximum delta is 0.000001000081561 Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000080664 Root 27 not converged, maximum delta is 0.000001000942857 Root 28 not converged, maximum delta is 0.000001000081899 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001010171263 Root 31 not converged, maximum delta is 0.000001007741961 Root 32 not converged, maximum delta is 0.000001008476354 Root 33 not converged, maximum delta is 0.000001002007071 Root 34 not converged, maximum delta is 0.000001000719646 Root 35 not converged, maximum delta is 0.000001001100459 Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000016994 Root 38 not converged, maximum delta is 0.000001000161744 Root 39 has converged. Root 40 not converged, maximum delta is 0.000001014538252 Root 41 not converged, maximum delta is 0.000001000120364 Root 42 not converged, maximum delta is 0.000001004365191 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000099462 Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000622127 Root 51 not converged, maximum delta is 0.000001006671738 Root 52 has converged. Root 53 not converged, maximum delta is 0.000001004319799 Root 54 not converged, maximum delta is 0.000001001252530 Root 55 not converged, maximum delta is 0.000001001131439 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000076035 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001011429980 Root 71 not converged, maximum delta is 0.000001008981159 Root 72 not converged, maximum delta is 0.000001000334813 Root 73 not converged, maximum delta is 0.000001001035700 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000964983 Root 76 not converged, maximum delta is 0.000001001847085 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001001377019 Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000140271 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000419617 Root 84 not converged, maximum delta is 0.000001003046298 Root 85 not converged, maximum delta is 0.000001004600808 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000831257 Root 90 not converged, maximum delta is 0.000001003483410 Root 91 not converged, maximum delta is 0.000001005893953 Root 92 not converged, maximum delta is 0.000001023269658 Root 93 not converged, maximum delta is 0.000001000222490 Root 94 not converged, maximum delta is 0.000001011478075 Root 95 not converged, maximum delta is 0.000001000297064 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001001976081 Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000004860887791 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439219 Change is -0.000000000000150 Root 2 : 0.879666641306542 Change is -0.000000000000594 Root 3 : 1.262067395219415 Change is -0.000000000000978 Root 4 : 1.278512338762558 Change is -0.000000000000961 Root 5 : 1.569823465759250 Change is -0.000000000000756 Root 6 : 2.397375241216247 Change is -0.000000000000144 Root 7 : 2.403170648689388 Change is -0.000000000000462 Root 8 : 2.459710147095836 Change is -0.000000000001065 Root 9 : 2.608493175101804 Change is -0.000000000000636 Root 10 : 2.623556267384279 Change is -0.000000000000716 Root 11 : 2.633418801103835 Change is -0.000000000000561 Root 12 : 2.633927845501458 Change is -0.000000000000092 Root 13 : 2.637215966223921 Change is -0.000000000000245 Root 14 : 2.958271941740622 Change is -0.000000000000182 Root 15 : 2.960623558000559 Change is -0.000000000000756 Root 16 : 3.073883791264862 Change is -0.000000000000244 Root 17 : 3.251797783349144 Change is -0.000000000000192 Root 18 : 3.252149561933480 Change is -0.000000000000207 Root 19 : 3.255018631370074 Change is -0.000000000000282 Root 20 : 3.273130179420378 Change is -0.000000000000876 Root 21 : 3.438756965081713 Change is -0.000000000000890 Root 22 : 3.589299491599731 Change is -0.000000000001370 Root 23 : 3.681235206645499 Change is -0.000000000001106 Root 24 : 3.710340585087837 Change is -0.000000000000224 Root 25 : 3.721139930637742 Change is -0.000000000000249 Root 26 : 3.766371687910282 Change is -0.000000000000974 Root 27 : 3.871945556367580 Change is -0.000000000001243 Root 28 : 4.032223870283094 Change is -0.000000000000773 Root 29 : 4.034585342273803 Change is -0.000000000000709 Root 30 : 4.070860264909444 Change is -0.000000000001278 Root 31 : 4.128345307864278 Change is -0.000000000001190 Root 32 : 4.232456782394280 Change is -0.000000000025326 Root 33 : 4.248704941938624 Change is -0.000000000003802 Root 34 : 4.263755326762581 Change is -0.000000000000255 Root 35 : 4.267283000053053 Change is -0.000000000000211 Root 36 : 4.289231550724001 Change is -0.000000000001096 Root 37 : 4.405490772640141 Change is -0.000000000000294 Root 38 : 4.410872263765605 Change is -0.000000000000592 Root 39 : 4.445526417294259 Change is -0.000000000005868 Root 40 : 4.452597458296200 Change is -0.000000000005087 Root 41 : 4.458655852156124 Change is -0.000000000000752 Root 42 : 4.460080490553615 Change is -0.000000000001075 Root 43 : 4.583445369503494 Change is -0.000000000000247 Root 44 : 4.584109276513629 Change is -0.000000000000170 Root 45 : 4.585808618685125 Change is -0.000000000000677 Root 46 : 4.665285003693398 Change is -0.000000000000333 Root 47 : 4.709828455422483 Change is -0.000000000001226 Root 48 : 4.740061714185522 Change is -0.000000000001047 Root 49 : 4.748756711335083 Change is -0.000000000000279 Root 50 : 4.753079741121591 Change is -0.000000000000937 Root 51 : 4.757651993866444 Change is -0.000000000001310 Root 52 : 4.769405186001774 Change is -0.000000000000156 Root 53 : 4.879728777637087 Change is -0.000000000001590 Root 54 : 4.902335537522203 Change is -0.000000000001856 Root 55 : 4.911685567176828 Change is -0.000000000000319 Root 56 : 4.934773813416665 Change is -0.000000000000160 Root 57 : 4.963679596061115 Change is -0.000000000001236 Root 58 : 5.013685934618158 Change is -0.000000000000102 Root 59 : 5.017720537890435 Change is -0.000000000000166 Root 60 : 5.027910550035479 Change is -0.000000000000208 Root 61 : 5.062451436021162 Change is -0.000000000000203 Root 62 : 5.068581364973936 Change is -0.000000000000215 Root 63 : 5.076537217243954 Change is -0.000000000000975 Root 64 : 5.189708356690439 Change is -0.000000000000178 Root 65 : 5.233433756847973 Change is -0.000000000001672 Root 66 : 5.263467944264891 Change is -0.000000000001299 Root 67 : 5.282734393275372 Change is -0.000000000000258 Root 68 : 5.325664035932824 Change is -0.000000000001530 Root 69 : 5.342385715616937 Change is -0.000000000000390 Root 70 : 5.483523702855627 Change is -0.000000000001262 Root 71 : 5.497186053145502 Change is -0.000000000001620 Root 72 : 5.532203214114321 Change is -0.000000000000267 Root 73 : 5.620806990504056 Change is -0.000000000011076 Root 74 : 5.638023644589851 Change is -0.000000000001110 Root 75 : 5.638830711545950 Change is -0.000000000002423 Root 76 : 5.667133682465145 Change is -0.000000000002642 Root 77 : 5.673955397730738 Change is -0.000000000000322 Root 78 : 5.739325518524693 Change is -0.000000000002859 Root 79 : 5.751893481804995 Change is -0.000000000000254 Root 80 : 5.763152290834642 Change is -0.000000000003094 Root 81 : 5.785709452206781 Change is -0.000000000003798 Root 82 : 5.790985490534633 Change is -0.000000000000802 Root 83 : 5.877650989050178 Change is -0.000000000006678 Root 84 : 5.890179045113752 Change is -0.000000000037399 Root 85 : 5.942656796311048 Change is -0.000000000006337 Root 86 : 5.950936218608187 Change is -0.000000000002202 Root 87 : 6.024200952131960 Change is -0.000000000001735 Root 88 : 6.025133619012934 Change is -0.000000000000215 Root 89 : 6.033354976621975 Change is -0.000000000001209 Root 90 : 6.065643353580518 Change is -0.000000000014361 Root 91 : 6.071852350166485 Change is -0.000000000010929 Root 92 : 6.107183890131603 Change is -0.000000000146480 Root 93 : 6.127041535810507 Change is -0.000000000001663 Root 94 : 6.130417190944380 Change is -0.000000000009399 Root 95 : 6.157081603394693 Change is -0.000000000001753 Root 96 : 6.159465482978437 Change is -0.000000000001256 Root 97 : 6.199331618924506 Change is -0.000000000010679 Root 98 : 6.219584309715172 Change is -0.000000000001443 Root 99 : 6.278337792462891 Change is -0.000000000001154 Root 100 : 6.297193669089487 Change is -0.000000000123542 Iteration 7 Dimension 622 NMult 6165 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000166075 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000018535 Root 9 not converged, maximum delta is 0.000001000214261 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001007739649 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000080620 Root 27 not converged, maximum delta is 0.000001000605569 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001002617661 Root 33 not converged, maximum delta is 0.000001000731878 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000035576 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000446539 Root 43 not converged, maximum delta is 0.000001000356722 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000021574 Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000193788 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000550904 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001004606133 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000302349 Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000055810 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000326101 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000250912 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000278911 Root 76 not converged, maximum delta is 0.000001004469097 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000052004 Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000110801 Root 82 not converged, maximum delta is 0.000001000053504 Root 83 not converged, maximum delta is 0.000001000547617 Root 84 not converged, maximum delta is 0.000001012194907 Root 85 has converged. Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000138793 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002567922 Root 91 not converged, maximum delta is 0.000001003340853 Root 92 not converged, maximum delta is 0.000001005146280 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001005736073 Root 95 not converged, maximum delta is 0.000001000813124 Root 96 not converged, maximum delta is 0.000001000143788 Root 97 not converged, maximum delta is 0.000001004541230 Root 98 not converged, maximum delta is 0.000001000509032 Root 99 has converged. Root 100 not converged, maximum delta is 0.000010193818560 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439186 Change is -0.000000000000034 Root 2 : 0.879666641306287 Change is -0.000000000000255 Root 3 : 1.262067395218784 Change is -0.000000000000630 Root 4 : 1.278512338762286 Change is -0.000000000000272 Root 5 : 1.569823465758824 Change is -0.000000000000426 Root 6 : 2.397375241215967 Change is -0.000000000000280 Root 7 : 2.403170648689370 Change is -0.000000000000018 Root 8 : 2.459710147095388 Change is -0.000000000000449 Root 9 : 2.608493175101891 Change is 0.000000000000086 Root 10 : 2.623556267384076 Change is -0.000000000000203 Root 11 : 2.633418801103793 Change is -0.000000000000042 Root 12 : 2.633927845501227 Change is -0.000000000000230 Root 13 : 2.637215966223244 Change is -0.000000000000676 Root 14 : 2.958271941739397 Change is -0.000000000001224 Root 15 : 2.960623558000548 Change is -0.000000000000011 Root 16 : 3.073883791264935 Change is 0.000000000000072 Root 17 : 3.251797783349031 Change is -0.000000000000112 Root 18 : 3.252149561933408 Change is -0.000000000000073 Root 19 : 3.255018631369506 Change is -0.000000000000568 Root 20 : 3.273130179420279 Change is -0.000000000000098 Root 21 : 3.438756965081689 Change is -0.000000000000023 Root 22 : 3.589299491599229 Change is -0.000000000000501 Root 23 : 3.681235206644920 Change is -0.000000000000579 Root 24 : 3.710340585087725 Change is -0.000000000000112 Root 25 : 3.721139930637617 Change is -0.000000000000125 Root 26 : 3.766371687909873 Change is -0.000000000000409 Root 27 : 3.871945556367116 Change is -0.000000000000464 Root 28 : 4.032223870282722 Change is -0.000000000000372 Root 29 : 4.034585342273650 Change is -0.000000000000153 Root 30 : 4.070860264908766 Change is -0.000000000000678 Root 31 : 4.128345307863648 Change is -0.000000000000630 Root 32 : 4.232456782388600 Change is -0.000000000005680 Root 33 : 4.248704941937866 Change is -0.000000000000758 Root 34 : 4.263755326762004 Change is -0.000000000000578 Root 35 : 4.267283000052410 Change is -0.000000000000643 Root 36 : 4.289231550723829 Change is -0.000000000000171 Root 37 : 4.405490772639062 Change is -0.000000000001079 Root 38 : 4.410872263765132 Change is -0.000000000000473 Root 39 : 4.445526417294124 Change is -0.000000000000135 Root 40 : 4.452597458295274 Change is -0.000000000000927 Root 41 : 4.458655852155835 Change is -0.000000000000289 Root 42 : 4.460080490553271 Change is -0.000000000000344 Root 43 : 4.583445369503436 Change is -0.000000000000058 Root 44 : 4.584109276513515 Change is -0.000000000000113 Root 45 : 4.585808618685015 Change is -0.000000000000110 Root 46 : 4.665285003693281 Change is -0.000000000000117 Root 47 : 4.709828455422325 Change is -0.000000000000158 Root 48 : 4.740061714185053 Change is -0.000000000000469 Root 49 : 4.748756711334971 Change is -0.000000000000112 Root 50 : 4.753079741121176 Change is -0.000000000000415 Root 51 : 4.757651993865935 Change is -0.000000000000510 Root 52 : 4.769405186001620 Change is -0.000000000000154 Root 53 : 4.879728777636140 Change is -0.000000000000946 Root 54 : 4.902335537521483 Change is -0.000000000000720 Root 55 : 4.911685567174077 Change is -0.000000000002752 Root 56 : 4.934773813416542 Change is -0.000000000000123 Root 57 : 4.963679596060964 Change is -0.000000000000151 Root 58 : 5.013685934617913 Change is -0.000000000000244 Root 59 : 5.017720537890304 Change is -0.000000000000131 Root 60 : 5.027910550035398 Change is -0.000000000000081 Root 61 : 5.062451436021042 Change is -0.000000000000120 Root 62 : 5.068581364973835 Change is -0.000000000000101 Root 63 : 5.076537217243876 Change is -0.000000000000077 Root 64 : 5.189708356690251 Change is -0.000000000000187 Root 65 : 5.233433756847197 Change is -0.000000000000776 Root 66 : 5.263467944264810 Change is -0.000000000000081 Root 67 : 5.282734393275242 Change is -0.000000000000130 Root 68 : 5.325664035932731 Change is -0.000000000000093 Root 69 : 5.342385715616786 Change is -0.000000000000152 Root 70 : 5.483523702854969 Change is -0.000000000000658 Root 71 : 5.497186053144808 Change is -0.000000000000695 Root 72 : 5.532203214112375 Change is -0.000000000001946 Root 73 : 5.620806990493726 Change is -0.000000000010330 Root 74 : 5.638023644589650 Change is -0.000000000000201 Root 75 : 5.638830711538227 Change is -0.000000000007723 Root 76 : 5.667133682463814 Change is -0.000000000001330 Root 77 : 5.673955397730484 Change is -0.000000000000253 Root 78 : 5.739325518523310 Change is -0.000000000001383 Root 79 : 5.751893481804894 Change is -0.000000000000101 Root 80 : 5.763152290834404 Change is -0.000000000000239 Root 81 : 5.785709452205493 Change is -0.000000000001288 Root 82 : 5.790985490534317 Change is -0.000000000000316 Root 83 : 5.877650989047117 Change is -0.000000000003061 Root 84 : 5.890179045094937 Change is -0.000000000018815 Root 85 : 5.942656796308882 Change is -0.000000000002165 Root 86 : 5.950936218607962 Change is -0.000000000000225 Root 87 : 6.024200952131761 Change is -0.000000000000199 Root 88 : 6.025133619012828 Change is -0.000000000000106 Root 89 : 6.033354976621371 Change is -0.000000000000605 Root 90 : 6.065643353557205 Change is -0.000000000023314 Root 91 : 6.071852350161982 Change is -0.000000000004503 Root 92 : 6.107183890077445 Change is -0.000000000054158 Root 93 : 6.127041535810209 Change is -0.000000000000298 Root 94 : 6.130417190939590 Change is -0.000000000004790 Root 95 : 6.157081603393833 Change is -0.000000000000860 Root 96 : 6.159465482978316 Change is -0.000000000000121 Root 97 : 6.199331618919284 Change is -0.000000000005222 Root 98 : 6.219584309715016 Change is -0.000000000000156 Root 99 : 6.278337792462461 Change is -0.000000000000431 Root 100 : 6.297193668860090 Change is -0.000000000229397 Iteration 8 Dimension 658 NMult 6201 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000069924 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 0.000001000018537 Root 9 not converged, maximum delta is 0.000001000244620 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000064468 Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000203745 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000015478 Root 26 not converged, maximum delta is 0.000001000083943 Root 27 not converged, maximum delta is 0.000001000027738 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000242128 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001006331034 Root 33 not converged, maximum delta is 0.000001000051694 Root 34 not converged, maximum delta is 0.000001000021640 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000013615 Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001008822198 Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000002131 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000502678 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000043333 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000036012 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000831200 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001003444893 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000067514 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000035388 Root 81 not converged, maximum delta is 0.000001013965782 Root 82 not converged, maximum delta is 0.000001002442764 Root 83 has converged. Root 84 not converged, maximum delta is 0.000001009017357 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000287514 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001002783184 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000014229630084 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438847 Change is -0.000000000000339 Root 2 : 0.879666641306025 Change is -0.000000000000262 Root 3 : 1.262067395218741 Change is -0.000000000000043 Root 4 : 1.278512338762522 Change is 0.000000000000236 Root 5 : 1.569823465758631 Change is -0.000000000000193 Root 6 : 2.397375241216003 Change is 0.000000000000037 Root 7 : 2.403170648688977 Change is -0.000000000000394 Root 8 : 2.459710147094899 Change is -0.000000000000489 Root 9 : 2.608493175101223 Change is -0.000000000000668 Root 10 : 2.623556267383715 Change is -0.000000000000361 Root 11 : 2.633418801103681 Change is -0.000000000000112 Root 12 : 2.633927845501161 Change is -0.000000000000066 Root 13 : 2.637215966222921 Change is -0.000000000000324 Root 14 : 2.958271941739096 Change is -0.000000000000301 Root 15 : 2.960623558000326 Change is -0.000000000000222 Root 16 : 3.073883791264698 Change is -0.000000000000236 Root 17 : 3.251797783348872 Change is -0.000000000000159 Root 18 : 3.252149561933265 Change is -0.000000000000143 Root 19 : 3.255018631369463 Change is -0.000000000000043 Root 20 : 3.273130179420164 Change is -0.000000000000115 Root 21 : 3.438756965081500 Change is -0.000000000000190 Root 22 : 3.589299491599181 Change is -0.000000000000048 Root 23 : 3.681235206644807 Change is -0.000000000000113 Root 24 : 3.710340585087681 Change is -0.000000000000044 Root 25 : 3.721139930637626 Change is 0.000000000000010 Root 26 : 3.766371687909521 Change is -0.000000000000352 Root 27 : 3.871945556366915 Change is -0.000000000000201 Root 28 : 4.032223870282658 Change is -0.000000000000063 Root 29 : 4.034585342273558 Change is -0.000000000000092 Root 30 : 4.070860264908552 Change is -0.000000000000214 Root 31 : 4.128345307863587 Change is -0.000000000000061 Root 32 : 4.232456782386925 Change is -0.000000000001674 Root 33 : 4.248704941937809 Change is -0.000000000000057 Root 34 : 4.263755326761930 Change is -0.000000000000073 Root 35 : 4.267283000052321 Change is -0.000000000000089 Root 36 : 4.289231550723674 Change is -0.000000000000156 Root 37 : 4.405490772638982 Change is -0.000000000000079 Root 38 : 4.410872263765071 Change is -0.000000000000062 Root 39 : 4.445526417294094 Change is -0.000000000000029 Root 40 : 4.452597458295041 Change is -0.000000000000233 Root 41 : 4.458655852155677 Change is -0.000000000000158 Root 42 : 4.460080490552908 Change is -0.000000000000363 Root 43 : 4.583445369502797 Change is -0.000000000000639 Root 44 : 4.584109276513444 Change is -0.000000000000071 Root 45 : 4.585808618684911 Change is -0.000000000000103 Root 46 : 4.665285003693230 Change is -0.000000000000052 Root 47 : 4.709828455421728 Change is -0.000000000000597 Root 48 : 4.740061714184983 Change is -0.000000000000069 Root 49 : 4.748756711334908 Change is -0.000000000000063 Root 50 : 4.753079741120857 Change is -0.000000000000319 Root 51 : 4.757651993865854 Change is -0.000000000000081 Root 52 : 4.769405186000423 Change is -0.000000000001197 Root 53 : 4.879728777636073 Change is -0.000000000000068 Root 54 : 4.902335537521400 Change is -0.000000000000083 Root 55 : 4.911685567173233 Change is -0.000000000000844 Root 56 : 4.934773813416388 Change is -0.000000000000153 Root 57 : 4.963679596060897 Change is -0.000000000000068 Root 58 : 5.013685934617859 Change is -0.000000000000054 Root 59 : 5.017720537890210 Change is -0.000000000000094 Root 60 : 5.027910550035319 Change is -0.000000000000079 Root 61 : 5.062451436019959 Change is -0.000000000001083 Root 62 : 5.068581364973721 Change is -0.000000000000114 Root 63 : 5.076537217243215 Change is -0.000000000000661 Root 64 : 5.189708356690150 Change is -0.000000000000101 Root 65 : 5.233433756846843 Change is -0.000000000000354 Root 66 : 5.263467944264714 Change is -0.000000000000096 Root 67 : 5.282734393275143 Change is -0.000000000000100 Root 68 : 5.325664035932634 Change is -0.000000000000097 Root 69 : 5.342385715616628 Change is -0.000000000000157 Root 70 : 5.483523702854834 Change is -0.000000000000135 Root 71 : 5.497186053144682 Change is -0.000000000000126 Root 72 : 5.532203214111749 Change is -0.000000000000626 Root 73 : 5.620806990493481 Change is -0.000000000000245 Root 74 : 5.638023644589598 Change is -0.000000000000052 Root 75 : 5.638830711536278 Change is -0.000000000001949 Root 76 : 5.667133682463176 Change is -0.000000000000638 Root 77 : 5.673955397730417 Change is -0.000000000000068 Root 78 : 5.739325518522519 Change is -0.000000000000790 Root 79 : 5.751893481804876 Change is -0.000000000000018 Root 80 : 5.763152290834087 Change is -0.000000000000316 Root 81 : 5.785709452204789 Change is -0.000000000000705 Root 82 : 5.790985490531214 Change is -0.000000000003103 Root 83 : 5.877650989046207 Change is -0.000000000000910 Root 84 : 5.890179045087942 Change is -0.000000000006995 Root 85 : 5.942656796308597 Change is -0.000000000000285 Root 86 : 5.950936218607924 Change is -0.000000000000038 Root 87 : 6.024200952130961 Change is -0.000000000000801 Root 88 : 6.025133619012735 Change is -0.000000000000094 Root 89 : 6.033354976621291 Change is -0.000000000000080 Root 90 : 6.065643353532639 Change is -0.000000000024566 Root 91 : 6.071852350160754 Change is -0.000000000001227 Root 92 : 6.107183890057758 Change is -0.000000000019687 Root 93 : 6.127041535810094 Change is -0.000000000000115 Root 94 : 6.130417190937940 Change is -0.000000000001650 Root 95 : 6.157081603393396 Change is -0.000000000000437 Root 96 : 6.159465482977689 Change is -0.000000000000627 Root 97 : 6.199331618914861 Change is -0.000000000004424 Root 98 : 6.219584309714187 Change is -0.000000000000829 Root 99 : 6.278337792461979 Change is -0.000000000000482 Root 100 : 6.297193668578787 Change is -0.000000000281303 Iteration 9 Dimension 685 NMult 6228 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000069924 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000642959 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000044628 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000086397 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000042233 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000025336 Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000055710 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000051012 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000100206 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000053792 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000023297 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001015253036 Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000158489 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000354808 Root 90 not converged, maximum delta is 0.000001006232988 Root 91 not converged, maximum delta is 0.000001001328163 Root 92 not converged, maximum delta is 0.000001002782637 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000034866 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000338138 Root 100 not converged, maximum delta is 0.000014551190941 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439123 Change is 0.000000000000276 Root 2 : 0.879666641306158 Change is 0.000000000000133 Root 3 : 1.262067395218959 Change is 0.000000000000218 Root 4 : 1.278512338762030 Change is -0.000000000000493 Root 5 : 1.569823465758379 Change is -0.000000000000253 Root 6 : 2.397375241215914 Change is -0.000000000000089 Root 7 : 2.403170648688978 Change is 0.000000000000001 Root 8 : 2.459710147094793 Change is -0.000000000000106 Root 9 : 2.608493175101080 Change is -0.000000000000142 Root 10 : 2.623556267383550 Change is -0.000000000000165 Root 11 : 2.633418801103553 Change is -0.000000000000128 Root 12 : 2.633927845501130 Change is -0.000000000000031 Root 13 : 2.637215966222918 Change is -0.000000000000003 Root 14 : 2.958271941738990 Change is -0.000000000000106 Root 15 : 2.960623558000356 Change is 0.000000000000029 Root 16 : 3.073883791264600 Change is -0.000000000000098 Root 17 : 3.251797783348855 Change is -0.000000000000017 Root 18 : 3.252149561933168 Change is -0.000000000000096 Root 19 : 3.255018631369408 Change is -0.000000000000056 Root 20 : 3.273130179419697 Change is -0.000000000000468 Root 21 : 3.438756965081571 Change is 0.000000000000071 Root 22 : 3.589299491599141 Change is -0.000000000000040 Root 23 : 3.681235206644519 Change is -0.000000000000288 Root 24 : 3.710340585087513 Change is -0.000000000000168 Root 25 : 3.721139930636827 Change is -0.000000000000800 Root 26 : 3.766371687909416 Change is -0.000000000000106 Root 27 : 3.871945556366659 Change is -0.000000000000256 Root 28 : 4.032223870282598 Change is -0.000000000000060 Root 29 : 4.034585342273441 Change is -0.000000000000117 Root 30 : 4.070860264908302 Change is -0.000000000000250 Root 31 : 4.128345307863465 Change is -0.000000000000122 Root 32 : 4.232456782386530 Change is -0.000000000000396 Root 33 : 4.248704941937623 Change is -0.000000000000186 Root 34 : 4.263755326761812 Change is -0.000000000000119 Root 35 : 4.267283000052212 Change is -0.000000000000109 Root 36 : 4.289231550723419 Change is -0.000000000000255 Root 37 : 4.405490772638874 Change is -0.000000000000107 Root 38 : 4.410872263765005 Change is -0.000000000000066 Root 39 : 4.445526417293986 Change is -0.000000000000108 Root 40 : 4.452597458294996 Change is -0.000000000000045 Root 41 : 4.458655852155628 Change is -0.000000000000049 Root 42 : 4.460080490552631 Change is -0.000000000000277 Root 43 : 4.583445369502698 Change is -0.000000000000099 Root 44 : 4.584109276513318 Change is -0.000000000000126 Root 45 : 4.585808618684381 Change is -0.000000000000530 Root 46 : 4.665285003693119 Change is -0.000000000000111 Root 47 : 4.709828455421642 Change is -0.000000000000086 Root 48 : 4.740061714184873 Change is -0.000000000000110 Root 49 : 4.748756711334777 Change is -0.000000000000131 Root 50 : 4.753079741120789 Change is -0.000000000000067 Root 51 : 4.757651993865505 Change is -0.000000000000349 Root 52 : 4.769405186000290 Change is -0.000000000000134 Root 53 : 4.879728777636008 Change is -0.000000000000064 Root 54 : 4.902335537521381 Change is -0.000000000000019 Root 55 : 4.911685567173119 Change is -0.000000000000114 Root 56 : 4.934773813416403 Change is 0.000000000000014 Root 57 : 4.963679596060264 Change is -0.000000000000632 Root 58 : 5.013685934617810 Change is -0.000000000000049 Root 59 : 5.017720537890147 Change is -0.000000000000063 Root 60 : 5.027910550035237 Change is -0.000000000000082 Root 61 : 5.062451436019615 Change is -0.000000000000344 Root 62 : 5.068581364973745 Change is 0.000000000000023 Root 63 : 5.076537217243168 Change is -0.000000000000047 Root 64 : 5.189708356690070 Change is -0.000000000000080 Root 65 : 5.233433756846829 Change is -0.000000000000014 Root 66 : 5.263467944264675 Change is -0.000000000000039 Root 67 : 5.282734393275144 Change is 0.000000000000001 Root 68 : 5.325664035932595 Change is -0.000000000000039 Root 69 : 5.342385715616504 Change is -0.000000000000125 Root 70 : 5.483523702854736 Change is -0.000000000000097 Root 71 : 5.497186053144657 Change is -0.000000000000025 Root 72 : 5.532203214111417 Change is -0.000000000000332 Root 73 : 5.620806990493241 Change is -0.000000000000239 Root 74 : 5.638023644589543 Change is -0.000000000000055 Root 75 : 5.638830711535994 Change is -0.000000000000284 Root 76 : 5.667133682463156 Change is -0.000000000000020 Root 77 : 5.673955397730404 Change is -0.000000000000012 Root 78 : 5.739325518522094 Change is -0.000000000000426 Root 79 : 5.751893481804756 Change is -0.000000000000120 Root 80 : 5.763152290832758 Change is -0.000000000001330 Root 81 : 5.785709452204330 Change is -0.000000000000458 Root 82 : 5.790985490529963 Change is -0.000000000001251 Root 83 : 5.877650989045853 Change is -0.000000000000353 Root 84 : 5.890179045085519 Change is -0.000000000002423 Root 85 : 5.942656796308539 Change is -0.000000000000057 Root 86 : 5.950936218607858 Change is -0.000000000000066 Root 87 : 6.024200952130915 Change is -0.000000000000046 Root 88 : 6.025133619012669 Change is -0.000000000000065 Root 89 : 6.033354976621247 Change is -0.000000000000044 Root 90 : 6.065643353517438 Change is -0.000000000015201 Root 91 : 6.071852350159761 Change is -0.000000000000994 Root 92 : 6.107183890052474 Change is -0.000000000005284 Root 93 : 6.127041535810020 Change is -0.000000000000075 Root 94 : 6.130417190937698 Change is -0.000000000000241 Root 95 : 6.157081603393197 Change is -0.000000000000199 Root 96 : 6.159465482977663 Change is -0.000000000000026 Root 97 : 6.199331618914645 Change is -0.000000000000216 Root 98 : 6.219584309714096 Change is -0.000000000000091 Root 99 : 6.278337792461717 Change is -0.000000000000262 Root 100 : 6.297193668320154 Change is -0.000000000258633 Iteration 10 Dimension 703 NMult 6246 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 not converged, maximum delta is 0.000001000111864 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000034676 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000055728 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000036583 Root 50 not converged, maximum delta is 0.000001000562254 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000005268 Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000042659 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000181796 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000023094 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000060424 Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000210904 Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000000976 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003744088 Root 91 not converged, maximum delta is 0.000001000270557 Root 92 not converged, maximum delta is 0.000001000567917 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000035064 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000423443 Root 100 not converged, maximum delta is 0.000014736943769 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438744 Change is -0.000000000000379 Root 2 : 0.879666641304681 Change is -0.000000000001477 Root 3 : 1.262067395218988 Change is 0.000000000000029 Root 4 : 1.278512338761492 Change is -0.000000000000537 Root 5 : 1.569823465757615 Change is -0.000000000000763 Root 6 : 2.397375241215769 Change is -0.000000000000145 Root 7 : 2.403170648689183 Change is 0.000000000000205 Root 8 : 2.459710147095126 Change is 0.000000000000333 Root 9 : 2.608493175101120 Change is 0.000000000000039 Root 10 : 2.623556267383751 Change is 0.000000000000201 Root 11 : 2.633418801103597 Change is 0.000000000000043 Root 12 : 2.633927845501142 Change is 0.000000000000012 Root 13 : 2.637215966222952 Change is 0.000000000000035 Root 14 : 2.958271941739217 Change is 0.000000000000227 Root 15 : 2.960623558000408 Change is 0.000000000000052 Root 16 : 3.073883791264505 Change is -0.000000000000096 Root 17 : 3.251797783348835 Change is -0.000000000000020 Root 18 : 3.252149561933154 Change is -0.000000000000014 Root 19 : 3.255018631369348 Change is -0.000000000000060 Root 20 : 3.273130179419577 Change is -0.000000000000119 Root 21 : 3.438756965081565 Change is -0.000000000000006 Root 22 : 3.589299491599201 Change is 0.000000000000060 Root 23 : 3.681235206644419 Change is -0.000000000000100 Root 24 : 3.710340585087530 Change is 0.000000000000017 Root 25 : 3.721139930636818 Change is -0.000000000000008 Root 26 : 3.766371687909364 Change is -0.000000000000052 Root 27 : 3.871945556366720 Change is 0.000000000000061 Root 28 : 4.032223870282547 Change is -0.000000000000051 Root 29 : 4.034585342273485 Change is 0.000000000000044 Root 30 : 4.070860264908275 Change is -0.000000000000026 Root 31 : 4.128345307863232 Change is -0.000000000000233 Root 32 : 4.232456782386450 Change is -0.000000000000079 Root 33 : 4.248704941937466 Change is -0.000000000000158 Root 34 : 4.263755326761736 Change is -0.000000000000076 Root 35 : 4.267283000052132 Change is -0.000000000000079 Root 36 : 4.289231550723279 Change is -0.000000000000140 Root 37 : 4.405490772638823 Change is -0.000000000000052 Root 38 : 4.410872263764945 Change is -0.000000000000060 Root 39 : 4.445526417293895 Change is -0.000000000000091 Root 40 : 4.452597458294960 Change is -0.000000000000035 Root 41 : 4.458655852155647 Change is 0.000000000000019 Root 42 : 4.460080490552611 Change is -0.000000000000020 Root 43 : 4.583445369502754 Change is 0.000000000000056 Root 44 : 4.584109276513283 Change is -0.000000000000035 Root 45 : 4.585808618684293 Change is -0.000000000000088 Root 46 : 4.665285003693129 Change is 0.000000000000011 Root 47 : 4.709828455421583 Change is -0.000000000000058 Root 48 : 4.740061714184806 Change is -0.000000000000067 Root 49 : 4.748756711334718 Change is -0.000000000000059 Root 50 : 4.753079741120764 Change is -0.000000000000026 Root 51 : 4.757651993865421 Change is -0.000000000000083 Root 52 : 4.769405186000302 Change is 0.000000000000013 Root 53 : 4.879728777635902 Change is -0.000000000000107 Root 54 : 4.902335537520869 Change is -0.000000000000511 Root 55 : 4.911685567173072 Change is -0.000000000000047 Root 56 : 4.934773813416352 Change is -0.000000000000051 Root 57 : 4.963679596060215 Change is -0.000000000000049 Root 58 : 5.013685934617724 Change is -0.000000000000086 Root 59 : 5.017720537890144 Change is -0.000000000000004 Root 60 : 5.027910550035080 Change is -0.000000000000158 Root 61 : 5.062451436019431 Change is -0.000000000000184 Root 62 : 5.068581364973587 Change is -0.000000000000157 Root 63 : 5.076537217243063 Change is -0.000000000000106 Root 64 : 5.189708356690029 Change is -0.000000000000041 Root 65 : 5.233433756846766 Change is -0.000000000000063 Root 66 : 5.263467944264590 Change is -0.000000000000085 Root 67 : 5.282734393275050 Change is -0.000000000000093 Root 68 : 5.325664035932513 Change is -0.000000000000083 Root 69 : 5.342385715616504 Change is 0.000000000000000 Root 70 : 5.483523702854736 Change is 0.000000000000000 Root 71 : 5.497186053144613 Change is -0.000000000000043 Root 72 : 5.532203214111361 Change is -0.000000000000056 Root 73 : 5.620806990492739 Change is -0.000000000000502 Root 74 : 5.638023644589500 Change is -0.000000000000042 Root 75 : 5.638830711535874 Change is -0.000000000000120 Root 76 : 5.667133682462982 Change is -0.000000000000174 Root 77 : 5.673955397730296 Change is -0.000000000000108 Root 78 : 5.739325518522030 Change is -0.000000000000064 Root 79 : 5.751893481804622 Change is -0.000000000000134 Root 80 : 5.763152290832087 Change is -0.000000000000671 Root 81 : 5.785709452204199 Change is -0.000000000000131 Root 82 : 5.790985490529052 Change is -0.000000000000912 Root 83 : 5.877650989045669 Change is -0.000000000000184 Root 84 : 5.890179045084810 Change is -0.000000000000708 Root 85 : 5.942656796308492 Change is -0.000000000000048 Root 86 : 5.950936218607819 Change is -0.000000000000039 Root 87 : 6.024200952130948 Change is 0.000000000000033 Root 88 : 6.025133619012604 Change is -0.000000000000065 Root 89 : 6.033354976620834 Change is -0.000000000000413 Root 90 : 6.065643353500850 Change is -0.000000000016588 Root 91 : 6.071852350158438 Change is -0.000000000001322 Root 92 : 6.107183890051342 Change is -0.000000000001132 Root 93 : 6.127041535809762 Change is -0.000000000000257 Root 94 : 6.130417190937447 Change is -0.000000000000252 Root 95 : 6.157081603393077 Change is -0.000000000000121 Root 96 : 6.159465482977454 Change is -0.000000000000210 Root 97 : 6.199331618912856 Change is -0.000000000001788 Root 98 : 6.219584309714022 Change is -0.000000000000075 Root 99 : 6.278337792458216 Change is -0.000000000003501 Root 100 : 6.297193668085426 Change is -0.000000000234728 Iteration 11 Dimension 719 NMult 6262 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 0.000001000053403 Root 9 not converged, maximum delta is 0.000001000054769 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000243768 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000134236 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000027306 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000017121 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000015068 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000205292 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000656758 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000158596 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000278128 Root 76 not converged, maximum delta is 0.000001000150306 Root 77 not converged, maximum delta is 0.000001000054224 Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000047325 Root 80 not converged, maximum delta is 0.000001000042782 Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000000983 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000824629 Root 91 not converged, maximum delta is 0.000001000421342 Root 92 not converged, maximum delta is 0.000001000156755 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001017733949 Root 100 not converged, maximum delta is 0.000017345372555 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438663 Change is -0.000000000000082 Root 2 : 0.879666641305261 Change is 0.000000000000580 Root 3 : 1.262067395219418 Change is 0.000000000000431 Root 4 : 1.278512338762583 Change is 0.000000000001090 Root 5 : 1.569823465757785 Change is 0.000000000000170 Root 6 : 2.397375241215891 Change is 0.000000000000122 Root 7 : 2.403170648688640 Change is -0.000000000000543 Root 8 : 2.459710147094945 Change is -0.000000000000182 Root 9 : 2.608493175101240 Change is 0.000000000000120 Root 10 : 2.623556267383591 Change is -0.000000000000159 Root 11 : 2.633418801103545 Change is -0.000000000000051 Root 12 : 2.633927845501137 Change is -0.000000000000005 Root 13 : 2.637215966222985 Change is 0.000000000000033 Root 14 : 2.958271941739013 Change is -0.000000000000204 Root 15 : 2.960623557999894 Change is -0.000000000000514 Root 16 : 3.073883791264559 Change is 0.000000000000054 Root 17 : 3.251797783348882 Change is 0.000000000000047 Root 18 : 3.252149561933238 Change is 0.000000000000084 Root 19 : 3.255018631369349 Change is 0.000000000000001 Root 20 : 3.273130179419708 Change is 0.000000000000131 Root 21 : 3.438756965081727 Change is 0.000000000000162 Root 22 : 3.589299491599115 Change is -0.000000000000086 Root 23 : 3.681235206644530 Change is 0.000000000000111 Root 24 : 3.710340585087557 Change is 0.000000000000026 Root 25 : 3.721139930636813 Change is -0.000000000000005 Root 26 : 3.766371687909293 Change is -0.000000000000071 Root 27 : 3.871945556366615 Change is -0.000000000000105 Root 28 : 4.032223870282665 Change is 0.000000000000119 Root 29 : 4.034585342273442 Change is -0.000000000000042 Root 30 : 4.070860264908204 Change is -0.000000000000073 Root 31 : 4.128345307863230 Change is -0.000000000000003 Root 32 : 4.232456782386316 Change is -0.000000000000134 Root 33 : 4.248704941937532 Change is 0.000000000000067 Root 34 : 4.263755326761722 Change is -0.000000000000014 Root 35 : 4.267283000052233 Change is 0.000000000000100 Root 36 : 4.289231550723278 Change is -0.000000000000001 Root 37 : 4.405490772638911 Change is 0.000000000000089 Root 38 : 4.410872263765022 Change is 0.000000000000077 Root 39 : 4.445526417293992 Change is 0.000000000000097 Root 40 : 4.452597458294976 Change is 0.000000000000016 Root 41 : 4.458655852155674 Change is 0.000000000000028 Root 42 : 4.460080490552660 Change is 0.000000000000049 Root 43 : 4.583445369502699 Change is -0.000000000000055 Root 44 : 4.584109276513277 Change is -0.000000000000006 Root 45 : 4.585808618684336 Change is 0.000000000000043 Root 46 : 4.665285003693120 Change is -0.000000000000008 Root 47 : 4.709828455421616 Change is 0.000000000000032 Root 48 : 4.740061714184892 Change is 0.000000000000085 Root 49 : 4.748756711333995 Change is -0.000000000000723 Root 50 : 4.753079741120660 Change is -0.000000000000103 Root 51 : 4.757651993865488 Change is 0.000000000000066 Root 52 : 4.769405186000336 Change is 0.000000000000034 Root 53 : 4.879728777636005 Change is 0.000000000000103 Root 54 : 4.902335537520908 Change is 0.000000000000039 Root 55 : 4.911685567173122 Change is 0.000000000000050 Root 56 : 4.934773813416380 Change is 0.000000000000028 Root 57 : 4.963679596059968 Change is -0.000000000000248 Root 58 : 5.013685934617810 Change is 0.000000000000087 Root 59 : 5.017720537890178 Change is 0.000000000000035 Root 60 : 5.027910550035219 Change is 0.000000000000140 Root 61 : 5.062451436019519 Change is 0.000000000000088 Root 62 : 5.068581364973709 Change is 0.000000000000122 Root 63 : 5.076537217243169 Change is 0.000000000000106 Root 64 : 5.189708356690052 Change is 0.000000000000023 Root 65 : 5.233433756846789 Change is 0.000000000000023 Root 66 : 5.263467944264655 Change is 0.000000000000066 Root 67 : 5.282734393274055 Change is -0.000000000000996 Root 68 : 5.325664035932557 Change is 0.000000000000045 Root 69 : 5.342385715616448 Change is -0.000000000000055 Root 70 : 5.483523702854750 Change is 0.000000000000014 Root 71 : 5.497186053144701 Change is 0.000000000000088 Root 72 : 5.532203214111405 Change is 0.000000000000045 Root 73 : 5.620806990490590 Change is -0.000000000002149 Root 74 : 5.638023644589488 Change is -0.000000000000013 Root 75 : 5.638830711535175 Change is -0.000000000000699 Root 76 : 5.667133682462997 Change is 0.000000000000015 Root 77 : 5.673955397730314 Change is 0.000000000000017 Root 78 : 5.739325518521746 Change is -0.000000000000283 Root 79 : 5.751893481804716 Change is 0.000000000000094 Root 80 : 5.763152290832060 Change is -0.000000000000027 Root 81 : 5.785709452203929 Change is -0.000000000000270 Root 82 : 5.790985490529080 Change is 0.000000000000028 Root 83 : 5.877650989045365 Change is -0.000000000000305 Root 84 : 5.890179045084861 Change is 0.000000000000051 Root 85 : 5.942656796308523 Change is 0.000000000000031 Root 86 : 5.950936218607845 Change is 0.000000000000027 Root 87 : 6.024200952130945 Change is -0.000000000000003 Root 88 : 6.025133619012658 Change is 0.000000000000054 Root 89 : 6.033354976621081 Change is 0.000000000000247 Root 90 : 6.065643353489617 Change is -0.000000000011233 Root 91 : 6.071852350157598 Change is -0.000000000000841 Root 92 : 6.107183890051100 Change is -0.000000000000242 Root 93 : 6.127041535809857 Change is 0.000000000000094 Root 94 : 6.130417190937284 Change is -0.000000000000163 Root 95 : 6.157081603393165 Change is 0.000000000000089 Root 96 : 6.159465482977639 Change is 0.000000000000186 Root 97 : 6.199331618911951 Change is -0.000000000000906 Root 98 : 6.219584309714079 Change is 0.000000000000057 Root 99 : 6.278337792444727 Change is -0.000000000013489 Root 100 : 6.297193667835899 Change is -0.000000000249528 Iteration 12 Dimension 739 NMult 6282 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 not converged, maximum delta is 0.000001000054748 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000128589 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000120987 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000032528 Root 54 not converged, maximum delta is 0.000001000024319 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000029294 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000050523 Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000635409 Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000026524 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001001157055 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001017498977 Root 76 not converged, maximum delta is 0.000001000035672 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000302387 Root 79 not converged, maximum delta is 0.000001000619432 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000073238 Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001007321250 Root 91 not converged, maximum delta is 0.000001000650917 Root 92 not converged, maximum delta is 0.000001000308610 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000014018 Root 95 not converged, maximum delta is 0.000001000553354 Root 96 not converged, maximum delta is 0.000001000003468 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000847461 Root 100 not converged, maximum delta is 0.000025450399791 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438648 Change is -0.000000000000015 Root 2 : 0.879666641305859 Change is 0.000000000000597 Root 3 : 1.262067395219008 Change is -0.000000000000410 Root 4 : 1.278512338761823 Change is -0.000000000000760 Root 5 : 1.569823465758187 Change is 0.000000000000402 Root 6 : 2.397375241215712 Change is -0.000000000000179 Root 7 : 2.403170648688788 Change is 0.000000000000148 Root 8 : 2.459710147094932 Change is -0.000000000000012 Root 9 : 2.608493175100870 Change is -0.000000000000370 Root 10 : 2.623556267383518 Change is -0.000000000000074 Root 11 : 2.633418801103186 Change is -0.000000000000359 Root 12 : 2.633927845501000 Change is -0.000000000000137 Root 13 : 2.637215966222839 Change is -0.000000000000146 Root 14 : 2.958271941738527 Change is -0.000000000000486 Root 15 : 2.960623558000008 Change is 0.000000000000114 Root 16 : 3.073883791264544 Change is -0.000000000000015 Root 17 : 3.251797783348706 Change is -0.000000000000176 Root 18 : 3.252149561933062 Change is -0.000000000000176 Root 19 : 3.255018631369277 Change is -0.000000000000072 Root 20 : 3.273130179419451 Change is -0.000000000000257 Root 21 : 3.438756965081370 Change is -0.000000000000357 Root 22 : 3.589299491598901 Change is -0.000000000000214 Root 23 : 3.681235206644307 Change is -0.000000000000223 Root 24 : 3.710340585086580 Change is -0.000000000000977 Root 25 : 3.721139930636701 Change is -0.000000000000112 Root 26 : 3.766371687909120 Change is -0.000000000000172 Root 27 : 3.871945556366431 Change is -0.000000000000184 Root 28 : 4.032223870282515 Change is -0.000000000000150 Root 29 : 4.034585342273298 Change is -0.000000000000144 Root 30 : 4.070860264908053 Change is -0.000000000000150 Root 31 : 4.128345307863058 Change is -0.000000000000171 Root 32 : 4.232456782386157 Change is -0.000000000000159 Root 33 : 4.248704941937441 Change is -0.000000000000091 Root 34 : 4.263755326761562 Change is -0.000000000000161 Root 35 : 4.267283000052094 Change is -0.000000000000139 Root 36 : 4.289231550723166 Change is -0.000000000000112 Root 37 : 4.405490772638792 Change is -0.000000000000120 Root 38 : 4.410872263764928 Change is -0.000000000000094 Root 39 : 4.445526417293863 Change is -0.000000000000130 Root 40 : 4.452597458294881 Change is -0.000000000000095 Root 41 : 4.458655852155232 Change is -0.000000000000443 Root 42 : 4.460080490552584 Change is -0.000000000000076 Root 43 : 4.583445369502596 Change is -0.000000000000103 Root 44 : 4.584109276513179 Change is -0.000000000000098 Root 45 : 4.585808618684145 Change is -0.000000000000191 Root 46 : 4.665285003692987 Change is -0.000000000000134 Root 47 : 4.709828455421516 Change is -0.000000000000100 Root 48 : 4.740061714184784 Change is -0.000000000000107 Root 49 : 4.748756711333443 Change is -0.000000000000552 Root 50 : 4.753079741120466 Change is -0.000000000000195 Root 51 : 4.757651993865088 Change is -0.000000000000400 Root 52 : 4.769405186000143 Change is -0.000000000000193 Root 53 : 4.879728777635864 Change is -0.000000000000140 Root 54 : 4.902335537520726 Change is -0.000000000000183 Root 55 : 4.911685567172912 Change is -0.000000000000210 Root 56 : 4.934773813416176 Change is -0.000000000000204 Root 57 : 4.963679596059816 Change is -0.000000000000152 Root 58 : 5.013685934617685 Change is -0.000000000000125 Root 59 : 5.017720537890014 Change is -0.000000000000164 Root 60 : 5.027910550035039 Change is -0.000000000000181 Root 61 : 5.062451436019378 Change is -0.000000000000142 Root 62 : 5.068581364973566 Change is -0.000000000000144 Root 63 : 5.076537217242763 Change is -0.000000000000406 Root 64 : 5.189708356689931 Change is -0.000000000000121 Root 65 : 5.233433756846577 Change is -0.000000000000211 Root 66 : 5.263467944264440 Change is -0.000000000000215 Root 67 : 5.282734393273861 Change is -0.000000000000193 Root 68 : 5.325664035932380 Change is -0.000000000000177 Root 69 : 5.342385715616309 Change is -0.000000000000139 Root 70 : 5.483523702854651 Change is -0.000000000000100 Root 71 : 5.497186053144516 Change is -0.000000000000185 Root 72 : 5.532203214111209 Change is -0.000000000000196 Root 73 : 5.620806990484065 Change is -0.000000000006525 Root 74 : 5.638023644589342 Change is -0.000000000000145 Root 75 : 5.638830711531369 Change is -0.000000000003807 Root 76 : 5.667133682462363 Change is -0.000000000000634 Root 77 : 5.673955397728883 Change is -0.000000000001431 Root 78 : 5.739325518521560 Change is -0.000000000000187 Root 79 : 5.751893481803579 Change is -0.000000000001137 Root 80 : 5.763152290831631 Change is -0.000000000000429 Root 81 : 5.785709452203759 Change is -0.000000000000171 Root 82 : 5.790985490528882 Change is -0.000000000000197 Root 83 : 5.877650989043854 Change is -0.000000000001511 Root 84 : 5.890179045084388 Change is -0.000000000000473 Root 85 : 5.942656796308269 Change is -0.000000000000253 Root 86 : 5.950936218607584 Change is -0.000000000000261 Root 87 : 6.024200952130737 Change is -0.000000000000208 Root 88 : 6.025133619012427 Change is -0.000000000000230 Root 89 : 6.033354976620821 Change is -0.000000000000260 Root 90 : 6.065643353479344 Change is -0.000000000010272 Root 91 : 6.071852350156122 Change is -0.000000000001477 Root 92 : 6.107183890049937 Change is -0.000000000001162 Root 93 : 6.127041535809570 Change is -0.000000000000287 Root 94 : 6.130417190936795 Change is -0.000000000000489 Root 95 : 6.157081603392900 Change is -0.000000000000266 Root 96 : 6.159465482977440 Change is -0.000000000000199 Root 97 : 6.199331618911735 Change is -0.000000000000215 Root 98 : 6.219584309713811 Change is -0.000000000000267 Root 99 : 6.278337792439827 Change is -0.000000000004900 Root 100 : 6.297193667488972 Change is -0.000000000346927 Iteration 13 Dimension 760 NMult 6303 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000078530 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000163469 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000143146 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000027403 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000003257 Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000023762 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000520085 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000162002 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000261824 Root 67 not converged, maximum delta is 0.000001000121492 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001002699549 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000119899 Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002755227 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001001820664 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000241507 Root 97 not converged, maximum delta is 0.000001000509642 Root 98 not converged, maximum delta is 0.000001000001577 Root 99 has converged. Root 100 not converged, maximum delta is 0.000027796323009 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438987 Change is 0.000000000000339 Root 2 : 0.879666641305600 Change is -0.000000000000259 Root 3 : 1.262067395219015 Change is 0.000000000000007 Root 4 : 1.278512338762272 Change is 0.000000000000448 Root 5 : 1.569823465757993 Change is -0.000000000000194 Root 6 : 2.397375241215860 Change is 0.000000000000148 Root 7 : 2.403170648688930 Change is 0.000000000000142 Root 8 : 2.459710147094659 Change is -0.000000000000273 Root 9 : 2.608493175100643 Change is -0.000000000000227 Root 10 : 2.623556267383565 Change is 0.000000000000047 Root 11 : 2.633418801103163 Change is -0.000000000000023 Root 12 : 2.633927845501059 Change is 0.000000000000059 Root 13 : 2.637215966222823 Change is -0.000000000000015 Root 14 : 2.958271941738686 Change is 0.000000000000159 Root 15 : 2.960623557999864 Change is -0.000000000000145 Root 16 : 3.073883791264416 Change is -0.000000000000128 Root 17 : 3.251797783348670 Change is -0.000000000000037 Root 18 : 3.252149561933058 Change is -0.000000000000003 Root 19 : 3.255018631369293 Change is 0.000000000000016 Root 20 : 3.273130179419346 Change is -0.000000000000105 Root 21 : 3.438756965081383 Change is 0.000000000000014 Root 22 : 3.589299491598924 Change is 0.000000000000023 Root 23 : 3.681235206644171 Change is -0.000000000000137 Root 24 : 3.710340585086369 Change is -0.000000000000211 Root 25 : 3.721139930636690 Change is -0.000000000000011 Root 26 : 3.766371687909071 Change is -0.000000000000049 Root 27 : 3.871945556366497 Change is 0.000000000000066 Root 28 : 4.032223870282524 Change is 0.000000000000010 Root 29 : 4.034585342273379 Change is 0.000000000000081 Root 30 : 4.070860264908070 Change is 0.000000000000017 Root 31 : 4.128345307863141 Change is 0.000000000000082 Root 32 : 4.232456782386225 Change is 0.000000000000068 Root 33 : 4.248704941937421 Change is -0.000000000000020 Root 34 : 4.263755326761522 Change is -0.000000000000039 Root 35 : 4.267283000052040 Change is -0.000000000000054 Root 36 : 4.289231550723092 Change is -0.000000000000074 Root 37 : 4.405490772638794 Change is 0.000000000000003 Root 38 : 4.410872263764511 Change is -0.000000000000417 Root 39 : 4.445526417293845 Change is -0.000000000000017 Root 40 : 4.452597458294861 Change is -0.000000000000020 Root 41 : 4.458655852155254 Change is 0.000000000000022 Root 42 : 4.460080490552579 Change is -0.000000000000005 Root 43 : 4.583445369502612 Change is 0.000000000000016 Root 44 : 4.584109276513144 Change is -0.000000000000035 Root 45 : 4.585808618684108 Change is -0.000000000000038 Root 46 : 4.665285003692945 Change is -0.000000000000042 Root 47 : 4.709828455421475 Change is -0.000000000000041 Root 48 : 4.740061714184733 Change is -0.000000000000051 Root 49 : 4.748756711333501 Change is 0.000000000000058 Root 50 : 4.753079741120522 Change is 0.000000000000056 Root 51 : 4.757651993865115 Change is 0.000000000000027 Root 52 : 4.769405186000184 Change is 0.000000000000041 Root 53 : 4.879728777635260 Change is -0.000000000000604 Root 54 : 4.902335537520630 Change is -0.000000000000096 Root 55 : 4.911685567172993 Change is 0.000000000000082 Root 56 : 4.934773813416262 Change is 0.000000000000086 Root 57 : 4.963679596059838 Change is 0.000000000000023 Root 58 : 5.013685934617648 Change is -0.000000000000038 Root 59 : 5.017720537890028 Change is 0.000000000000014 Root 60 : 5.027910550035093 Change is 0.000000000000054 Root 61 : 5.062451436019454 Change is 0.000000000000076 Root 62 : 5.068581364973603 Change is 0.000000000000038 Root 63 : 5.076537217242778 Change is 0.000000000000014 Root 64 : 5.189708356689978 Change is 0.000000000000048 Root 65 : 5.233433756846221 Change is -0.000000000000356 Root 66 : 5.263467944264455 Change is 0.000000000000014 Root 67 : 5.282734393273837 Change is -0.000000000000024 Root 68 : 5.325664035931768 Change is -0.000000000000613 Root 69 : 5.342385715616290 Change is -0.000000000000020 Root 70 : 5.483523702854705 Change is 0.000000000000054 Root 71 : 5.497186053144136 Change is -0.000000000000379 Root 72 : 5.532203214111290 Change is 0.000000000000082 Root 73 : 5.620806990475494 Change is -0.000000000008571 Root 74 : 5.638023644589325 Change is -0.000000000000017 Root 75 : 5.638830711528822 Change is -0.000000000002547 Root 76 : 5.667133682462133 Change is -0.000000000000230 Root 77 : 5.673955397728799 Change is -0.000000000000084 Root 78 : 5.739325518521408 Change is -0.000000000000152 Root 79 : 5.751893481803293 Change is -0.000000000000285 Root 80 : 5.763152290831586 Change is -0.000000000000045 Root 81 : 5.785709452203528 Change is -0.000000000000231 Root 82 : 5.790985490528822 Change is -0.000000000000060 Root 83 : 5.877650989043777 Change is -0.000000000000077 Root 84 : 5.890179045084328 Change is -0.000000000000060 Root 85 : 5.942656796308279 Change is 0.000000000000010 Root 86 : 5.950936218607641 Change is 0.000000000000057 Root 87 : 6.024200952130784 Change is 0.000000000000047 Root 88 : 6.025133619012531 Change is 0.000000000000103 Root 89 : 6.033354976620861 Change is 0.000000000000040 Root 90 : 6.065643353469659 Change is -0.000000000009686 Root 91 : 6.071852350151904 Change is -0.000000000004217 Root 92 : 6.107183890047563 Change is -0.000000000002375 Root 93 : 6.127041535809544 Change is -0.000000000000026 Root 94 : 6.130417190935787 Change is -0.000000000001008 Root 95 : 6.157081603392571 Change is -0.000000000000329 Root 96 : 6.159465482977249 Change is -0.000000000000191 Root 97 : 6.199331618911717 Change is -0.000000000000018 Root 98 : 6.219584309713834 Change is 0.000000000000023 Root 99 : 6.278337792437585 Change is -0.000000000002242 Root 100 : 6.297193667121954 Change is -0.000000000367017 Iteration 14 Dimension 775 NMult 6318 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000038379 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000093380 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000027403 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000132593 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000004218 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000027574 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000120897 Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000100902 Root 67 not converged, maximum delta is 0.000001000194210 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000060811 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000028412 Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001001249927 Root 90 not converged, maximum delta is 0.000001003040413 Root 91 not converged, maximum delta is 0.000001000215481 Root 92 not converged, maximum delta is 0.000001000579717 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 not converged, maximum delta is 0.000001000001494 Root 99 not converged, maximum delta is 0.000001000276911 Root 100 not converged, maximum delta is 0.000023010010979 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438963 Change is -0.000000000000025 Root 2 : 0.879666641305860 Change is 0.000000000000260 Root 3 : 1.262067395219221 Change is 0.000000000000206 Root 4 : 1.278512338761684 Change is -0.000000000000587 Root 5 : 1.569823465757841 Change is -0.000000000000153 Root 6 : 2.397375241215256 Change is -0.000000000000603 Root 7 : 2.403170648688443 Change is -0.000000000000487 Root 8 : 2.459710147094749 Change is 0.000000000000090 Root 9 : 2.608493175100965 Change is 0.000000000000321 Root 10 : 2.623556267383305 Change is -0.000000000000261 Root 11 : 2.633418801103209 Change is 0.000000000000046 Root 12 : 2.633927845500997 Change is -0.000000000000062 Root 13 : 2.637215966222699 Change is -0.000000000000125 Root 14 : 2.958271941738576 Change is -0.000000000000110 Root 15 : 2.960623557999642 Change is -0.000000000000221 Root 16 : 3.073883791264179 Change is -0.000000000000238 Root 17 : 3.251797783348643 Change is -0.000000000000027 Root 18 : 3.252149561933022 Change is -0.000000000000037 Root 19 : 3.255018631369177 Change is -0.000000000000116 Root 20 : 3.273130179419036 Change is -0.000000000000310 Root 21 : 3.438756965081403 Change is 0.000000000000020 Root 22 : 3.589299491598874 Change is -0.000000000000051 Root 23 : 3.681235206644156 Change is -0.000000000000014 Root 24 : 3.710340585086330 Change is -0.000000000000038 Root 25 : 3.721139930636645 Change is -0.000000000000045 Root 26 : 3.766371687908859 Change is -0.000000000000212 Root 27 : 3.871945556366313 Change is -0.000000000000184 Root 28 : 4.032223870282354 Change is -0.000000000000171 Root 29 : 4.034585342273201 Change is -0.000000000000178 Root 30 : 4.070860264907749 Change is -0.000000000000322 Root 31 : 4.128345307862963 Change is -0.000000000000177 Root 32 : 4.232456782386224 Change is -0.000000000000001 Root 33 : 4.248704941937266 Change is -0.000000000000155 Root 34 : 4.263755326761498 Change is -0.000000000000025 Root 35 : 4.267283000052009 Change is -0.000000000000031 Root 36 : 4.289231550723157 Change is 0.000000000000065 Root 37 : 4.405490772638729 Change is -0.000000000000065 Root 38 : 4.410872263764439 Change is -0.000000000000072 Root 39 : 4.445526417293864 Change is 0.000000000000018 Root 40 : 4.452597458294783 Change is -0.000000000000077 Root 41 : 4.458655852155222 Change is -0.000000000000032 Root 42 : 4.460080490552515 Change is -0.000000000000065 Root 43 : 4.583445369502550 Change is -0.000000000000063 Root 44 : 4.584109276513115 Change is -0.000000000000028 Root 45 : 4.585808618684087 Change is -0.000000000000020 Root 46 : 4.665285003692929 Change is -0.000000000000016 Root 47 : 4.709828455421437 Change is -0.000000000000037 Root 48 : 4.740061714184720 Change is -0.000000000000013 Root 49 : 4.748756711333435 Change is -0.000000000000066 Root 50 : 4.753079741120409 Change is -0.000000000000113 Root 51 : 4.757651993865079 Change is -0.000000000000035 Root 52 : 4.769405186000145 Change is -0.000000000000039 Root 53 : 4.879728777635181 Change is -0.000000000000079 Root 54 : 4.902335537520532 Change is -0.000000000000097 Root 55 : 4.911685567172845 Change is -0.000000000000149 Root 56 : 4.934773813416173 Change is -0.000000000000088 Root 57 : 4.963679596059769 Change is -0.000000000000069 Root 58 : 5.013685934617598 Change is -0.000000000000050 Root 59 : 5.017720537889943 Change is -0.000000000000085 Root 60 : 5.027910550034968 Change is -0.000000000000125 Root 61 : 5.062451436019225 Change is -0.000000000000229 Root 62 : 5.068581364973445 Change is -0.000000000000158 Root 63 : 5.076537217242643 Change is -0.000000000000134 Root 64 : 5.189708356689851 Change is -0.000000000000128 Root 65 : 5.233433756846125 Change is -0.000000000000096 Root 66 : 5.263467944263529 Change is -0.000000000000925 Root 67 : 5.282734393273290 Change is -0.000000000000547 Root 68 : 5.325664035931685 Change is -0.000000000000082 Root 69 : 5.342385715616163 Change is -0.000000000000127 Root 70 : 5.483523702854557 Change is -0.000000000000149 Root 71 : 5.497186053144035 Change is -0.000000000000102 Root 72 : 5.532203214111180 Change is -0.000000000000110 Root 73 : 5.620806990473135 Change is -0.000000000002360 Root 74 : 5.638023644589249 Change is -0.000000000000076 Root 75 : 5.638830711528487 Change is -0.000000000000335 Root 76 : 5.667133682462035 Change is -0.000000000000097 Root 77 : 5.673955397728795 Change is -0.000000000000004 Root 78 : 5.739325518521368 Change is -0.000000000000039 Root 79 : 5.751893481803258 Change is -0.000000000000036 Root 80 : 5.763152290831591 Change is 0.000000000000005 Root 81 : 5.785709452203339 Change is -0.000000000000188 Root 82 : 5.790985490528694 Change is -0.000000000000128 Root 83 : 5.877650989043664 Change is -0.000000000000113 Root 84 : 5.890179045084259 Change is -0.000000000000069 Root 85 : 5.942656796308146 Change is -0.000000000000133 Root 86 : 5.950936218607567 Change is -0.000000000000074 Root 87 : 6.024200952130743 Change is -0.000000000000042 Root 88 : 6.025133619012389 Change is -0.000000000000142 Root 89 : 6.033354976620830 Change is -0.000000000000032 Root 90 : 6.065643353464230 Change is -0.000000000005428 Root 91 : 6.071852350151031 Change is -0.000000000000873 Root 92 : 6.107183890046510 Change is -0.000000000001053 Root 93 : 6.127041535809470 Change is -0.000000000000075 Root 94 : 6.130417190935553 Change is -0.000000000000233 Root 95 : 6.157081603392504 Change is -0.000000000000067 Root 96 : 6.159465482977132 Change is -0.000000000000117 Root 97 : 6.199331618911258 Change is -0.000000000000459 Root 98 : 6.219584309713277 Change is -0.000000000000557 Root 99 : 6.278337792436931 Change is -0.000000000000655 Root 100 : 6.297193666832633 Change is -0.000000000289322 Iteration 15 Dimension 791 NMult 6334 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001006969922 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000067971 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000004233 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000007343 Root 49 not converged, maximum delta is 0.000001000346906 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000118490 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000133148 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000366256 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000101767 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000016374 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000267683 Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000001696 Root 90 not converged, maximum delta is 0.000001001368429 Root 91 not converged, maximum delta is 0.000001001188147 Root 92 not converged, maximum delta is 0.000001003129171 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000019385 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000060851 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001001658314 Root 100 not converged, maximum delta is 0.000019571235160 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438661 Change is -0.000000000000302 Root 2 : 0.879666641305333 Change is -0.000000000000526 Root 3 : 1.262067395218509 Change is -0.000000000000712 Root 4 : 1.278512338761638 Change is -0.000000000000046 Root 5 : 1.569823465758037 Change is 0.000000000000197 Root 6 : 2.397375241215578 Change is 0.000000000000322 Root 7 : 2.403170648688945 Change is 0.000000000000501 Root 8 : 2.459710147094643 Change is -0.000000000000106 Root 9 : 2.608493175100757 Change is -0.000000000000208 Root 10 : 2.623556267383278 Change is -0.000000000000026 Root 11 : 2.633418801103039 Change is -0.000000000000170 Root 12 : 2.633927845500900 Change is -0.000000000000097 Root 13 : 2.637215966222742 Change is 0.000000000000043 Root 14 : 2.958271941738352 Change is -0.000000000000224 Root 15 : 2.960623557999587 Change is -0.000000000000056 Root 16 : 3.073883791264347 Change is 0.000000000000169 Root 17 : 3.251797783348686 Change is 0.000000000000043 Root 18 : 3.252149561933030 Change is 0.000000000000008 Root 19 : 3.255018631369188 Change is 0.000000000000012 Root 20 : 3.273130179419132 Change is 0.000000000000096 Root 21 : 3.438756965081451 Change is 0.000000000000048 Root 22 : 3.589299491598898 Change is 0.000000000000024 Root 23 : 3.681235206644168 Change is 0.000000000000011 Root 24 : 3.710340585086246 Change is -0.000000000000085 Root 25 : 3.721139930636626 Change is -0.000000000000019 Root 26 : 3.766371687908904 Change is 0.000000000000045 Root 27 : 3.871945556366116 Change is -0.000000000000197 Root 28 : 4.032223870282486 Change is 0.000000000000132 Root 29 : 4.034585342273346 Change is 0.000000000000145 Root 30 : 4.070860264907817 Change is 0.000000000000069 Root 31 : 4.128345307863155 Change is 0.000000000000192 Root 32 : 4.232456782386097 Change is -0.000000000000127 Root 33 : 4.248704941937324 Change is 0.000000000000057 Root 34 : 4.263755326761398 Change is -0.000000000000099 Root 35 : 4.267283000051948 Change is -0.000000000000061 Root 36 : 4.289231550723158 Change is 0.000000000000001 Root 37 : 4.405490772638795 Change is 0.000000000000066 Root 38 : 4.410872263764479 Change is 0.000000000000040 Root 39 : 4.445526417293730 Change is -0.000000000000133 Root 40 : 4.452597458294855 Change is 0.000000000000072 Root 41 : 4.458655852155172 Change is -0.000000000000051 Root 42 : 4.460080490552501 Change is -0.000000000000013 Root 43 : 4.583445369502618 Change is 0.000000000000069 Root 44 : 4.584109276513029 Change is -0.000000000000086 Root 45 : 4.585808618684099 Change is 0.000000000000011 Root 46 : 4.665285003692916 Change is -0.000000000000013 Root 47 : 4.709828455421445 Change is 0.000000000000008 Root 48 : 4.740061714184678 Change is -0.000000000000042 Root 49 : 4.748756711333389 Change is -0.000000000000047 Root 50 : 4.753079741120375 Change is -0.000000000000034 Root 51 : 4.757651993864974 Change is -0.000000000000105 Root 52 : 4.769405186000128 Change is -0.000000000000017 Root 53 : 4.879728777635084 Change is -0.000000000000098 Root 54 : 4.902335537520456 Change is -0.000000000000076 Root 55 : 4.911685567172824 Change is -0.000000000000021 Root 56 : 4.934773813416129 Change is -0.000000000000045 Root 57 : 4.963679596059769 Change is -0.000000000000001 Root 58 : 5.013685934617596 Change is -0.000000000000002 Root 59 : 5.017720537889774 Change is -0.000000000000169 Root 60 : 5.027910550035007 Change is 0.000000000000039 Root 61 : 5.062451436019274 Change is 0.000000000000050 Root 62 : 5.068581364973460 Change is 0.000000000000015 Root 63 : 5.076537217242556 Change is -0.000000000000086 Root 64 : 5.189708356689833 Change is -0.000000000000017 Root 65 : 5.233433756846142 Change is 0.000000000000017 Root 66 : 5.263467944263307 Change is -0.000000000000222 Root 67 : 5.282734393273063 Change is -0.000000000000227 Root 68 : 5.325664035931679 Change is -0.000000000000007 Root 69 : 5.342385715616149 Change is -0.000000000000014 Root 70 : 5.483523702854569 Change is 0.000000000000013 Root 71 : 5.497186053144050 Change is 0.000000000000015 Root 72 : 5.532203214111153 Change is -0.000000000000028 Root 73 : 5.620806990473069 Change is -0.000000000000066 Root 74 : 5.638023644589229 Change is -0.000000000000020 Root 75 : 5.638830711528418 Change is -0.000000000000069 Root 76 : 5.667133682462003 Change is -0.000000000000032 Root 77 : 5.673955397728658 Change is -0.000000000000137 Root 78 : 5.739325518521325 Change is -0.000000000000044 Root 79 : 5.751893481803288 Change is 0.000000000000030 Root 80 : 5.763152290831224 Change is -0.000000000000367 Root 81 : 5.785709452203270 Change is -0.000000000000069 Root 82 : 5.790985490527884 Change is -0.000000000000810 Root 83 : 5.877650989043560 Change is -0.000000000000104 Root 84 : 5.890179045084200 Change is -0.000000000000059 Root 85 : 5.942656796308072 Change is -0.000000000000074 Root 86 : 5.950936218607528 Change is -0.000000000000039 Root 87 : 6.024200952130641 Change is -0.000000000000101 Root 88 : 6.025133619012384 Change is -0.000000000000005 Root 89 : 6.033354976620514 Change is -0.000000000000315 Root 90 : 6.065643353459570 Change is -0.000000000004660 Root 91 : 6.071852350149626 Change is -0.000000000001406 Root 92 : 6.107183890044649 Change is -0.000000000001861 Root 93 : 6.127041535809264 Change is -0.000000000000205 Root 94 : 6.130417190935243 Change is -0.000000000000310 Root 95 : 6.157081603392419 Change is -0.000000000000085 Root 96 : 6.159465482977148 Change is 0.000000000000017 Root 97 : 6.199331618911214 Change is -0.000000000000044 Root 98 : 6.219584309713016 Change is -0.000000000000261 Root 99 : 6.278337792435657 Change is -0.000000000001273 Root 100 : 6.297193666601956 Change is -0.000000000230677 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 119 NMult 6453 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195645110 Root 2 : 0.879666808426755 Root 3 : 1.262067549065390 Root 4 : 1.278512484550316 Root 5 : 1.569823625587679 Root 6 : 2.397375399412462 Root 7 : 2.403170789427979 Root 8 : 2.459710297656508 Root 9 : 2.608493339215059 Root 10 : 2.623556434257295 Root 11 : 2.633418945591303 Root 12 : 2.633927979491437 Root 13 : 2.637216111858059 Root 14 : 2.958272083511168 Root 15 : 2.960623698190807 Root 16 : 3.073883947863458 Root 17 : 3.251797911091064 Root 18 : 3.252149696411564 Root 19 : 3.255018761170021 Root 20 : 3.273130338910951 Root 21 : 3.438757117985018 Root 22 : 3.589299635913849 Root 23 : 3.681235363768106 Root 24 : 3.710340738422500 Root 25 : 3.721140076875878 Root 26 : 3.766371836801705 Root 27 : 3.871945716174466 Root 28 : 4.032224019467316 Root 29 : 4.034585481818610 Root 30 : 4.070860414656572 Root 31 : 4.128345454224905 Root 32 : 4.232456947512056 Root 33 : 4.248705099702240 Root 34 : 4.263755466719095 Root 35 : 4.267283140803314 Root 36 : 4.289231707528682 Root 37 : 4.405490948642200 Root 38 : 4.410872429416215 Root 39 : 4.445526562127712 Root 40 : 4.452597590486654 Root 41 : 4.458655969201972 Root 42 : 4.460080652100415 Root 43 : 4.583445506985850 Root 44 : 4.584109405008475 Root 45 : 4.585808731729176 Root 46 : 4.665285149349841 Root 47 : 4.709828610286209 Root 48 : 4.740061877082731 Root 49 : 4.748756859884686 Root 50 : 4.753079893955330 Root 51 : 4.757652152981272 Root 52 : 4.769405335103414 Root 53 : 4.879728907053384 Root 54 : 4.902335688120063 Root 55 : 4.911685713749018 Root 56 : 4.934773975989922 Root 57 : 4.963679751983832 Root 58 : 5.013686078948073 Root 59 : 5.017720685973943 Root 60 : 5.027910706527680 Root 61 : 5.062451581851101 Root 62 : 5.068581506480020 Root 63 : 5.076537375617326 Root 64 : 5.189708508547408 Root 65 : 5.233433903260527 Root 66 : 5.263468087088802 Root 67 : 5.282734533289236 Root 68 : 5.325664183903041 Root 69 : 5.342385868976129 Root 70 : 5.483523871377486 Root 71 : 5.497186215569327 Root 72 : 5.532203366938695 Root 73 : 5.620807137433031 Root 74 : 5.638023796843322 Root 75 : 5.638830880162918 Root 76 : 5.667133829530162 Root 77 : 5.673955564438470 Root 78 : 5.739325682110869 Root 79 : 5.751893640554256 Root 80 : 5.763152460363917 Root 81 : 5.785709603913687 Root 82 : 5.790985637538876 Root 83 : 5.877651145223330 Root 84 : 5.890179192791993 Root 85 : 5.942656961748167 Root 86 : 5.950936377774569 Root 87 : 6.024201099024724 Root 88 : 6.025133746825644 Root 89 : 6.033355123217586 Root 90 : 6.065643504171520 Root 91 : 6.071852507310258 Root 92 : 6.107184050088641 Root 93 : 6.127041668424141 Root 94 : 6.130417329488845 Root 95 : 6.157081742876312 Root 96 : 6.159465625351761 Root 97 : 6.199331771080480 Root 98 : 6.219584453114622 Root 99 : 6.278337948440454 Root 100 : 6.297193795969088 Iteration 2 Dimension 219 NMult 6553 Root 1 not converged, maximum delta is 0.000001067653207 Root 2 not converged, maximum delta is 0.000001060745576 Root 3 not converged, maximum delta is 0.000001036414081 Root 4 not converged, maximum delta is 0.000001085740480 Root 5 not converged, maximum delta is 0.000001102536841 Root 6 not converged, maximum delta is 0.000001091712578 Root 7 not converged, maximum delta is 0.000001174355773 Root 8 not converged, maximum delta is 0.000001138626489 Root 9 not converged, maximum delta is 0.000001075866531 Root 10 not converged, maximum delta is 0.000001039761905 Root 11 not converged, maximum delta is 0.000007693042028 Root 12 not converged, maximum delta is 0.000008092876278 Root 13 not converged, maximum delta is 0.000001081362517 Root 14 not converged, maximum delta is 0.000001033520583 Root 15 not converged, maximum delta is 0.000001038026582 Root 16 not converged, maximum delta is 0.000001192517592 Root 17 not converged, maximum delta is 0.000002598751579 Root 18 not converged, maximum delta is 0.000002796672042 Root 19 not converged, maximum delta is 0.000002284828854 Root 20 not converged, maximum delta is 0.000001037924391 Root 21 not converged, maximum delta is 0.000001031256983 Root 22 not converged, maximum delta is 0.000001097314307 Root 23 not converged, maximum delta is 0.000001122569771 Root 24 not converged, maximum delta is 0.000001121750507 Root 25 not converged, maximum delta is 0.000001053403223 Root 26 not converged, maximum delta is 0.000001036817851 Root 27 not converged, maximum delta is 0.000001047946828 Root 28 not converged, maximum delta is 0.000001038293077 Root 29 not converged, maximum delta is 0.000001188560630 Root 30 not converged, maximum delta is 0.000001118891715 Root 31 not converged, maximum delta is 0.000001052576493 Root 32 not converged, maximum delta is 0.000001084728859 Root 33 not converged, maximum delta is 0.000001041637923 Root 34 not converged, maximum delta is 0.000001021395480 Root 35 not converged, maximum delta is 0.000001047507031 Root 36 not converged, maximum delta is 0.000001085744200 Root 37 not converged, maximum delta is 0.000001434841455 Root 38 not converged, maximum delta is 0.000001445043220 Root 39 not converged, maximum delta is 0.000028738030785 Root 40 not converged, maximum delta is 0.000001059649201 Root 41 not converged, maximum delta is 0.000002688345483 Root 42 not converged, maximum delta is 0.000003321917690 Root 43 not converged, maximum delta is 0.000011449902619 Root 44 not converged, maximum delta is 0.000011802113618 Root 45 not converged, maximum delta is 0.000003490780304 Root 46 not converged, maximum delta is 0.000001097389895 Root 47 not converged, maximum delta is 0.000001058195656 Root 48 not converged, maximum delta is 0.000001083232602 Root 49 not converged, maximum delta is 0.000001147142320 Root 50 not converged, maximum delta is 0.000001091391944 Root 51 not converged, maximum delta is 0.000001134582629 Root 52 not converged, maximum delta is 0.000001074946768 Root 53 not converged, maximum delta is 0.000001132246275 Root 54 not converged, maximum delta is 0.000001131692383 Root 55 not converged, maximum delta is 0.000001036009919 Root 56 not converged, maximum delta is 0.000001055619999 Root 57 not converged, maximum delta is 0.000001064468437 Root 58 not converged, maximum delta is 0.000002874207748 Root 59 not converged, maximum delta is 0.000002428358527 Root 60 not converged, maximum delta is 0.000001127436655 Root 61 not converged, maximum delta is 0.000001210088125 Root 62 not converged, maximum delta is 0.000001031146380 Root 63 not converged, maximum delta is 0.000001048506600 Root 64 not converged, maximum delta is 0.000001054973354 Root 65 not converged, maximum delta is 0.000001119506866 Root 66 not converged, maximum delta is 0.000001103428889 Root 67 not converged, maximum delta is 0.000001090967365 Root 68 not converged, maximum delta is 0.000001351777494 Root 69 not converged, maximum delta is 0.000001560018450 Root 70 not converged, maximum delta is 0.000001076348026 Root 71 not converged, maximum delta is 0.000001074968062 Root 72 not converged, maximum delta is 0.000001095870489 Root 73 not converged, maximum delta is 0.000001043324578 Root 74 not converged, maximum delta is 0.000001564432102 Root 75 not converged, maximum delta is 0.000001993577209 Root 76 not converged, maximum delta is 0.000001175757237 Root 77 not converged, maximum delta is 0.000001078027354 Root 78 not converged, maximum delta is 0.000001463222887 Root 79 not converged, maximum delta is 0.000001137605045 Root 80 not converged, maximum delta is 0.000001494719306 Root 81 not converged, maximum delta is 0.000001190562733 Root 82 not converged, maximum delta is 0.000001166027894 Root 83 not converged, maximum delta is 0.000008968054681 Root 84 not converged, maximum delta is 0.000001088021648 Root 85 not converged, maximum delta is 0.000003536063424 Root 86 not converged, maximum delta is 0.000002497561162 Root 87 not converged, maximum delta is 0.000002718292000 Root 88 not converged, maximum delta is 0.000001330606027 Root 89 not converged, maximum delta is 0.000001979425297 Root 90 not converged, maximum delta is 0.000006958282935 Root 91 not converged, maximum delta is 0.000010421900475 Root 92 not converged, maximum delta is 0.000018285578392 Root 93 not converged, maximum delta is 0.000001039454364 Root 94 not converged, maximum delta is 0.000001064835107 Root 95 not converged, maximum delta is 0.000001036678586 Root 96 not converged, maximum delta is 0.000001030039426 Root 97 not converged, maximum delta is 0.000001176050553 Root 98 not converged, maximum delta is 0.000001052981481 Root 99 not converged, maximum delta is 0.000001127450324 Root 100 not converged, maximum delta is 0.000002019361213 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036783100 Change is -0.000000158862011 Root 2 : 0.879666641713823 Change is -0.000000166712933 Root 3 : 1.262067395618525 Change is -0.000000153446864 Root 4 : 1.278512339198092 Change is -0.000000145352224 Root 5 : 1.569823466210399 Change is -0.000000159377280 Root 6 : 2.397375241584896 Change is -0.000000157827565 Root 7 : 2.403170649051209 Change is -0.000000140376770 Root 8 : 2.459710147683380 Change is -0.000000149973128 Root 9 : 2.608493175445938 Change is -0.000000163769121 Root 10 : 2.623556267756570 Change is -0.000000166500725 Root 11 : 2.633418801381367 Change is -0.000000144209936 Root 12 : 2.633927845731629 Change is -0.000000133759808 Root 13 : 2.637215966499772 Change is -0.000000145358286 Root 14 : 2.958271942002041 Change is -0.000000141509127 Root 15 : 2.960623558351487 Change is -0.000000139839319 Root 16 : 3.073883791645641 Change is -0.000000156217817 Root 17 : 3.251797783514145 Change is -0.000000127576919 Root 18 : 3.252149562167156 Change is -0.000000134244408 Root 19 : 3.255018631634397 Change is -0.000000129535624 Root 20 : 3.273130179765059 Change is -0.000000159145892 Root 21 : 3.438756965410810 Change is -0.000000152574208 Root 22 : 3.589299492190908 Change is -0.000000143722941 Root 23 : 3.681235207133077 Change is -0.000000156635029 Root 24 : 3.710340585545164 Change is -0.000000152877336 Root 25 : 3.721139931004250 Change is -0.000000145871628 Root 26 : 3.766371688351437 Change is -0.000000148450268 Root 27 : 3.871945556768877 Change is -0.000000159405589 Root 28 : 4.032223870621199 Change is -0.000000148846117 Root 29 : 4.034585342589653 Change is -0.000000139228956 Root 30 : 4.070860265426468 Change is -0.000000149230104 Root 31 : 4.128345308358471 Change is -0.000000145866435 Root 32 : 4.232456783049975 Change is -0.000000164462082 Root 33 : 4.248704942366206 Change is -0.000000157336034 Root 34 : 4.263755327005766 Change is -0.000000139713329 Root 35 : 4.267283000314886 Change is -0.000000140488427 Root 36 : 4.289231551098032 Change is -0.000000156430649 Root 37 : 4.405490773157473 Change is -0.000000175484727 Root 38 : 4.410872264142423 Change is -0.000000165273792 Root 39 : 4.445526433173411 Change is -0.000000128954301 Root 40 : 4.452597458548423 Change is -0.000000131938231 Root 41 : 4.458655852368543 Change is -0.000000116833429 Root 42 : 4.460080490996085 Change is -0.000000161104330 Root 43 : 4.583445369683245 Change is -0.000000137302605 Root 44 : 4.584109276715635 Change is -0.000000128292840 Root 45 : 4.585808618871494 Change is -0.000000112857682 Root 46 : 4.665285004123192 Change is -0.000000145226649 Root 47 : 4.709828455855838 Change is -0.000000154430371 Root 48 : 4.740061714581021 Change is -0.000000162501710 Root 49 : 4.748756711728852 Change is -0.000000148155835 Root 50 : 4.753079741543949 Change is -0.000000152411380 Root 51 : 4.757651994229874 Change is -0.000000158751399 Root 52 : 4.769405186462038 Change is -0.000000148641376 Root 53 : 4.879728778218792 Change is -0.000000128834592 Root 54 : 4.902335538183361 Change is -0.000000149936702 Root 55 : 4.911685567562389 Change is -0.000000146186628 Root 56 : 4.934773813872908 Change is -0.000000162117014 Root 57 : 4.963679596491439 Change is -0.000000155492393 Root 58 : 5.013685935015743 Change is -0.000000143932331 Root 59 : 5.017720538299312 Change is -0.000000147674631 Root 60 : 5.027910550408334 Change is -0.000000156119346 Root 61 : 5.062451436322523 Change is -0.000000145528577 Root 62 : 5.068581365273816 Change is -0.000000141206204 Root 63 : 5.076537217664526 Change is -0.000000157952800 Root 64 : 5.189708357077192 Change is -0.000000151470216 Root 65 : 5.233433757435695 Change is -0.000000145824832 Root 66 : 5.263467944702696 Change is -0.000000142386105 Root 67 : 5.282734393762077 Change is -0.000000139527160 Root 68 : 5.325664036354686 Change is -0.000000147548356 Root 69 : 5.342385716114394 Change is -0.000000152861734 Root 70 : 5.483523703305735 Change is -0.000000168071751 Root 71 : 5.497186053670036 Change is -0.000000161899291 Root 72 : 5.532203214527873 Change is -0.000000152410822 Root 73 : 5.620806990819326 Change is -0.000000146613706 Root 74 : 5.638023644928727 Change is -0.000000151914596 Root 75 : 5.638830712070872 Change is -0.000000168092046 Root 76 : 5.667133682889667 Change is -0.000000146640494 Root 77 : 5.673955398138927 Change is -0.000000166299543 Root 78 : 5.739325519002477 Change is -0.000000163108392 Root 79 : 5.751893482182541 Change is -0.000000158371715 Root 80 : 5.763152291477944 Change is -0.000000168885973 Root 81 : 5.785709452609888 Change is -0.000000151303799 Root 82 : 5.790985490995316 Change is -0.000000146543560 Root 83 : 5.877650995258261 Change is -0.000000149965069 Root 84 : 5.890179045490414 Change is -0.000000147301579 Root 85 : 5.942656796998593 Change is -0.000000164749574 Root 86 : 5.950936219118139 Change is -0.000000158656430 Root 87 : 6.024200952623621 Change is -0.000000146401103 Root 88 : 6.025133619286814 Change is -0.000000127538830 Root 89 : 6.033354977259074 Change is -0.000000145958513 Root 90 : 6.065643355074825 Change is -0.000000149096695 Root 91 : 6.071852352376320 Change is -0.000000154933937 Root 92 : 6.107183988849759 Change is -0.000000061238882 Root 93 : 6.127041536274936 Change is -0.000000132149206 Root 94 : 6.130417191373554 Change is -0.000000138115291 Root 95 : 6.157081603688556 Change is -0.000000139187756 Root 96 : 6.159465483285573 Change is -0.000000142066188 Root 97 : 6.199331619286510 Change is -0.000000151793971 Root 98 : 6.219584310024175 Change is -0.000000143090447 Root 99 : 6.278337792890682 Change is -0.000000155549772 Root 100 : 6.297193666732690 Change is -0.000000129236398 Iteration 3 Dimension 319 NMult 6653 Root 1 not converged, maximum delta is 0.000001066064892 Root 2 not converged, maximum delta is 0.000001059795186 Root 3 not converged, maximum delta is 0.000001036414081 Root 4 not converged, maximum delta is 0.000001055410580 Root 5 not converged, maximum delta is 0.000001071321834 Root 6 not converged, maximum delta is 0.000001076920141 Root 7 not converged, maximum delta is 0.000001154871893 Root 8 not converged, maximum delta is 0.000001077696085 Root 9 not converged, maximum delta is 0.000001051812336 Root 10 not converged, maximum delta is 0.000001034686888 Root 11 not converged, maximum delta is 0.000001025352330 Root 12 not converged, maximum delta is 0.000001036886899 Root 13 not converged, maximum delta is 0.000001031535857 Root 14 not converged, maximum delta is 0.000001033661566 Root 15 not converged, maximum delta is 0.000001037005261 Root 16 not converged, maximum delta is 0.000001044997342 Root 17 not converged, maximum delta is 0.000001028227529 Root 18 not converged, maximum delta is 0.000001032306527 Root 19 not converged, maximum delta is 0.000001025979638 Root 20 not converged, maximum delta is 0.000001036431368 Root 21 not converged, maximum delta is 0.000001031256983 Root 22 not converged, maximum delta is 0.000001074173037 Root 23 not converged, maximum delta is 0.000001058334694 Root 24 not converged, maximum delta is 0.000001040411548 Root 25 not converged, maximum delta is 0.000001052767249 Root 26 not converged, maximum delta is 0.000001032913465 Root 27 not converged, maximum delta is 0.000001051004939 Root 28 not converged, maximum delta is 0.000001037952384 Root 29 not converged, maximum delta is 0.000001054396214 Root 30 not converged, maximum delta is 0.000001061167519 Root 31 not converged, maximum delta is 0.000001035799952 Root 32 not converged, maximum delta is 0.000001075175706 Root 33 not converged, maximum delta is 0.000001034778963 Root 34 not converged, maximum delta is 0.000001023508340 Root 35 not converged, maximum delta is 0.000001043610243 Root 36 not converged, maximum delta is 0.000001032001471 Root 37 not converged, maximum delta is 0.000001064119889 Root 38 not converged, maximum delta is 0.000001036648244 Root 39 not converged, maximum delta is 0.000028429985934 Root 40 not converged, maximum delta is 0.000001053824900 Root 41 not converged, maximum delta is 0.000001026891221 Root 42 not converged, maximum delta is 0.000001150731997 Root 43 not converged, maximum delta is 0.000001022783386 Root 44 not converged, maximum delta is 0.000001026094682 Root 45 not converged, maximum delta is 0.000001030665359 Root 46 not converged, maximum delta is 0.000001038022417 Root 47 not converged, maximum delta is 0.000001058578881 Root 48 not converged, maximum delta is 0.000001035194069 Root 49 not converged, maximum delta is 0.000001036927037 Root 50 not converged, maximum delta is 0.000001085912414 Root 51 not converged, maximum delta is 0.000001081693861 Root 52 not converged, maximum delta is 0.000001048022739 Root 53 not converged, maximum delta is 0.000001042769577 Root 54 not converged, maximum delta is 0.000001098187938 Root 55 not converged, maximum delta is 0.000001036007972 Root 56 not converged, maximum delta is 0.000001039782223 Root 57 not converged, maximum delta is 0.000001059028300 Root 58 not converged, maximum delta is 0.000001043446108 Root 59 not converged, maximum delta is 0.000001060261544 Root 60 not converged, maximum delta is 0.000001046287558 Root 61 not converged, maximum delta is 0.000001034038000 Root 62 not converged, maximum delta is 0.000001031144170 Root 63 not converged, maximum delta is 0.000001040743187 Root 64 not converged, maximum delta is 0.000001041124128 Root 65 not converged, maximum delta is 0.000001048364627 Root 66 not converged, maximum delta is 0.000001050597850 Root 67 not converged, maximum delta is 0.000001071297082 Root 68 not converged, maximum delta is 0.000001693011436 Root 69 not converged, maximum delta is 0.000003097166698 Root 70 not converged, maximum delta is 0.000001053668633 Root 71 not converged, maximum delta is 0.000001069023427 Root 72 not converged, maximum delta is 0.000001408842627 Root 73 not converged, maximum delta is 0.000001039059258 Root 74 not converged, maximum delta is 0.000001090932785 Root 75 not converged, maximum delta is 0.000001069975659 Root 76 not converged, maximum delta is 0.000001093069479 Root 77 not converged, maximum delta is 0.000001055983951 Root 78 not converged, maximum delta is 0.000001042994572 Root 79 not converged, maximum delta is 0.000001029206144 Root 80 not converged, maximum delta is 0.000001109492295 Root 81 not converged, maximum delta is 0.000001033317639 Root 82 not converged, maximum delta is 0.000001033098413 Root 83 not converged, maximum delta is 0.000008668779644 Root 84 not converged, maximum delta is 0.000001044689483 Root 85 not converged, maximum delta is 0.000002662554931 Root 86 not converged, maximum delta is 0.000002322546104 Root 87 not converged, maximum delta is 0.000002595731433 Root 88 not converged, maximum delta is 0.000001043033910 Root 89 not converged, maximum delta is 0.000001724032662 Root 90 not converged, maximum delta is 0.000006916123579 Root 91 not converged, maximum delta is 0.000010057904702 Root 92 not converged, maximum delta is 0.000019231416548 Root 93 not converged, maximum delta is 0.000001031560389 Root 94 not converged, maximum delta is 0.000001056746807 Root 95 not converged, maximum delta is 0.000001039237010 Root 96 not converged, maximum delta is 0.000001022639351 Root 97 not converged, maximum delta is 0.000001043208583 Root 98 not converged, maximum delta is 0.000001047978280 Root 99 not converged, maximum delta is 0.000001039631662 Root 100 not converged, maximum delta is 0.000001001100762 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448888 Change is -0.000000000334211 Root 2 : 0.879666641320511 Change is -0.000000000393312 Root 3 : 1.262067395232533 Change is -0.000000000385993 Root 4 : 1.278512338778279 Change is -0.000000000419813 Root 5 : 1.569823465772610 Change is -0.000000000437789 Root 6 : 2.397375241228053 Change is -0.000000000356844 Root 7 : 2.403170648703912 Change is -0.000000000347297 Root 8 : 2.459710147119283 Change is -0.000000000564097 Root 9 : 2.608493175114301 Change is -0.000000000331637 Root 10 : 2.623556267396458 Change is -0.000000000360112 Root 11 : 2.633418801113076 Change is -0.000000000268291 Root 12 : 2.633927845508437 Change is -0.000000000223193 Root 13 : 2.637215966234944 Change is -0.000000000264828 Root 14 : 2.958271941748564 Change is -0.000000000253476 Root 15 : 2.960623558015670 Change is -0.000000000335818 Root 16 : 3.073883791279197 Change is -0.000000000366444 Root 17 : 3.251797783355737 Change is -0.000000000158409 Root 18 : 3.252149561939962 Change is -0.000000000227194 Root 19 : 3.255018631377895 Change is -0.000000000256502 Root 20 : 3.273130179433364 Change is -0.000000000331696 Root 21 : 3.438756965094635 Change is -0.000000000316175 Root 22 : 3.589299491630452 Change is -0.000000000560456 Root 23 : 3.681235206664322 Change is -0.000000000468755 Root 24 : 3.710340585103663 Change is -0.000000000441501 Root 25 : 3.721139930649944 Change is -0.000000000354306 Root 26 : 3.766371687928945 Change is -0.000000000422491 Root 27 : 3.871945556384372 Change is -0.000000000384505 Root 28 : 4.032223870297011 Change is -0.000000000324188 Root 29 : 4.034585342288506 Change is -0.000000000301148 Root 30 : 4.070860264934180 Change is -0.000000000492288 Root 31 : 4.128345307887848 Change is -0.000000000470622 Root 32 : 4.232456782693124 Change is -0.000000000356851 Root 33 : 4.248704942019317 Change is -0.000000000346890 Root 34 : 4.263755326772630 Change is -0.000000000233136 Root 35 : 4.267283000062834 Change is -0.000000000252052 Root 36 : 4.289231550741311 Change is -0.000000000356721 Root 37 : 4.405490772660995 Change is -0.000000000496477 Root 38 : 4.410872263779900 Change is -0.000000000362523 Root 39 : 4.445526417534657 Change is -0.000000015638754 Root 40 : 4.452597458493402 Change is -0.000000000055021 Root 41 : 4.458655852168716 Change is -0.000000000199827 Root 42 : 4.460080490572788 Change is -0.000000000423297 Root 43 : 4.583445369510101 Change is -0.000000000173144 Root 44 : 4.584109276520901 Change is -0.000000000194734 Root 45 : 4.585808618693473 Change is -0.000000000178020 Root 46 : 4.665285003714483 Change is -0.000000000408710 Root 47 : 4.709828455442114 Change is -0.000000000413724 Root 48 : 4.740061714203147 Change is -0.000000000377874 Root 49 : 4.748756711354543 Change is -0.000000000374308 Root 50 : 4.753079741139376 Change is -0.000000000404573 Root 51 : 4.757651993885902 Change is -0.000000000343972 Root 52 : 4.769405186023996 Change is -0.000000000438042 Root 53 : 4.879728777671381 Change is -0.000000000547411 Root 54 : 4.902335537559336 Change is -0.000000000624024 Root 55 : 4.911685567191726 Change is -0.000000000370664 Root 56 : 4.934773813437149 Change is -0.000000000435758 Root 57 : 4.963679596082817 Change is -0.000000000408622 Root 58 : 5.013685934637983 Change is -0.000000000377760 Root 59 : 5.017720537908137 Change is -0.000000000391175 Root 60 : 5.027910550049556 Change is -0.000000000358779 Root 61 : 5.062451436034207 Change is -0.000000000288317 Root 62 : 5.068581364987087 Change is -0.000000000286729 Root 63 : 5.076537217262957 Change is -0.000000000401568 Root 64 : 5.189708356708746 Change is -0.000000000368447 Root 65 : 5.233433756878307 Change is -0.000000000557387 Root 66 : 5.263467944285398 Change is -0.000000000417298 Root 67 : 5.282734393298934 Change is -0.000000000463142 Root 68 : 5.325664035967263 Change is -0.000000000387423 Root 69 : 5.342385715700028 Change is -0.000000000414365 Root 70 : 5.483523702879816 Change is -0.000000000425920 Root 71 : 5.497186053172821 Change is -0.000000000497215 Root 72 : 5.532203214146665 Change is -0.000000000381208 Root 73 : 5.620806990495501 Change is -0.000000000323826 Root 74 : 5.638023644608094 Change is -0.000000000320632 Root 75 : 5.638830711575499 Change is -0.000000000495372 Root 76 : 5.667133682494279 Change is -0.000000000395389 Root 77 : 5.673955397749814 Change is -0.000000000389113 Root 78 : 5.739325518555753 Change is -0.000000000446724 Root 79 : 5.751893481826429 Change is -0.000000000356111 Root 80 : 5.763152290879328 Change is -0.000000000598616 Root 81 : 5.785709452235960 Change is -0.000000000373927 Root 82 : 5.790985490579352 Change is -0.000000000415964 Root 83 : 5.877650989761555 Change is -0.000000005496706 Root 84 : 5.890179045180236 Change is -0.000000000310178 Root 85 : 5.942656796843487 Change is -0.000000000155106 Root 86 : 5.950936218657557 Change is -0.000000000460582 Root 87 : 6.024200952164417 Change is -0.000000000459204 Root 88 : 6.025133619029994 Change is -0.000000000256820 Root 89 : 6.033354976740090 Change is -0.000000000518984 Root 90 : 6.065643354142416 Change is -0.000000000932410 Root 91 : 6.071852350550453 Change is -0.000000001825867 Root 92 : 6.107183893475739 Change is -0.000000095374020 Root 93 : 6.127041535900330 Change is -0.000000000374606 Root 94 : 6.130417191015721 Change is -0.000000000357832 Root 95 : 6.157081603410489 Change is -0.000000000278066 Root 96 : 6.159465482997873 Change is -0.000000000287700 Root 97 : 6.199331618945933 Change is -0.000000000340577 Root 98 : 6.219584309732327 Change is -0.000000000291847 Root 99 : 6.278337792538643 Change is -0.000000000352039 Root 100 : 6.297193666701044 Change is -0.000000000031646 Iteration 4 Dimension 419 NMult 6753 Root 1 not converged, maximum delta is 0.000001003958806 Root 2 not converged, maximum delta is 0.000001008966664 Root 3 not converged, maximum delta is 0.000001009311484 Root 4 not converged, maximum delta is 0.000001030898698 Root 5 not converged, maximum delta is 0.000001015614776 Root 6 not converged, maximum delta is 0.000001004949641 Root 7 not converged, maximum delta is 0.000001023418160 Root 8 not converged, maximum delta is 0.000001031126320 Root 9 not converged, maximum delta is 0.000001014490242 Root 10 not converged, maximum delta is 0.000001011091390 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.000001000997041 Root 14 not converged, maximum delta is 0.000001005960459 Root 15 not converged, maximum delta is 0.000001013713012 Root 16 not converged, maximum delta is 0.000001015923190 Root 17 not converged, maximum delta is 0.000001000445495 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001003789875 Root 20 not converged, maximum delta is 0.000001014335245 Root 21 not converged, maximum delta is 0.000001015124503 Root 22 not converged, maximum delta is 0.000001013759931 Root 23 not converged, maximum delta is 0.000001010943508 Root 24 not converged, maximum delta is 0.000001000193643 Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000393309 Root 27 not converged, maximum delta is 0.000001000107786 Root 28 not converged, maximum delta is 0.000001011697247 Root 29 not converged, maximum delta is 0.000001011541483 Root 30 not converged, maximum delta is 0.000001012659735 Root 31 not converged, maximum delta is 0.000001001755628 Root 32 not converged, maximum delta is 0.000001017930112 Root 33 not converged, maximum delta is 0.000001025734603 Root 34 not converged, maximum delta is 0.000001010418853 Root 35 not converged, maximum delta is 0.000001000271707 Root 36 not converged, maximum delta is 0.000001007358760 Root 37 not converged, maximum delta is 0.000001006793856 Root 38 not converged, maximum delta is 0.000001005489312 Root 39 not converged, maximum delta is 0.000001028770188 Root 40 not converged, maximum delta is 0.000001181240394 Root 41 not converged, maximum delta is 0.000001011512926 Root 42 not converged, maximum delta is 0.000001011424764 Root 43 not converged, maximum delta is 0.000001000371872 Root 44 not converged, maximum delta is 0.000001012575052 Root 45 not converged, maximum delta is 0.000001016804591 Root 46 not converged, maximum delta is 0.000001008329941 Root 47 not converged, maximum delta is 0.000001025819497 Root 48 not converged, maximum delta is 0.000001021783351 Root 49 not converged, maximum delta is 0.000001018729629 Root 50 not converged, maximum delta is 0.000001000854375 Root 51 not converged, maximum delta is 0.000001011079768 Root 52 not converged, maximum delta is 0.000001006586995 Root 53 not converged, maximum delta is 0.000001065752924 Root 54 not converged, maximum delta is 0.000001030886559 Root 55 not converged, maximum delta is 0.000001010217854 Root 56 not converged, maximum delta is 0.000001000749079 Root 57 not converged, maximum delta is 0.000001020131000 Root 58 not converged, maximum delta is 0.000001010396938 Root 59 not converged, maximum delta is 0.000001001240912 Root 60 not converged, maximum delta is 0.000001003324447 Root 61 not converged, maximum delta is 0.000001012402748 Root 62 not converged, maximum delta is 0.000001012563285 Root 63 not converged, maximum delta is 0.000001013700105 Root 64 not converged, maximum delta is 0.000001017200379 Root 65 not converged, maximum delta is 0.000001030812647 Root 66 not converged, maximum delta is 0.000001012588605 Root 67 not converged, maximum delta is 0.000001010854685 Root 68 not converged, maximum delta is 0.000001036960340 Root 69 not converged, maximum delta is 0.000001550976636 Root 70 not converged, maximum delta is 0.000001013070904 Root 71 not converged, maximum delta is 0.000001011468269 Root 72 not converged, maximum delta is 0.000001045243729 Root 73 not converged, maximum delta is 0.000001021202828 Root 74 not converged, maximum delta is 0.000001039675614 Root 75 not converged, maximum delta is 0.000001029641286 Root 76 not converged, maximum delta is 0.000001011799784 Root 77 not converged, maximum delta is 0.000001018483972 Root 78 not converged, maximum delta is 0.000001011282390 Root 79 not converged, maximum delta is 0.000001009276776 Root 80 not converged, maximum delta is 0.000001015563052 Root 81 not converged, maximum delta is 0.000001002306133 Root 82 not converged, maximum delta is 0.000001011997287 Root 83 not converged, maximum delta is 0.000001198447204 Root 84 not converged, maximum delta is 0.000001003941596 Root 85 not converged, maximum delta is 0.000001121593489 Root 86 not converged, maximum delta is 0.000001004147995 Root 87 not converged, maximum delta is 0.000001023243479 Root 88 not converged, maximum delta is 0.000001001107813 Root 89 not converged, maximum delta is 0.000001033965585 Root 90 not converged, maximum delta is 0.000002247847157 Root 91 not converged, maximum delta is 0.000001047776196 Root 92 not converged, maximum delta is 0.000009398898096 Root 93 not converged, maximum delta is 0.000001010679493 Root 94 not converged, maximum delta is 0.000001027809303 Root 95 not converged, maximum delta is 0.000001011920276 Root 96 not converged, maximum delta is 0.000001002780568 Root 97 not converged, maximum delta is 0.000001022190743 Root 98 not converged, maximum delta is 0.000001017350787 Root 99 not converged, maximum delta is 0.000001022179625 Root 100 not converged, maximum delta is 0.000001440688196 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440973 Change is -0.000000000007915 Root 2 : 0.879666641308980 Change is -0.000000000011531 Root 3 : 1.262067395222089 Change is -0.000000000010443 Root 4 : 1.278512338765198 Change is -0.000000000013081 Root 5 : 1.569823465762211 Change is -0.000000000010399 Root 6 : 2.397375241218699 Change is -0.000000000009354 Root 7 : 2.403170648692114 Change is -0.000000000011798 Root 8 : 2.459710147099963 Change is -0.000000000019320 Root 9 : 2.608493175104075 Change is -0.000000000010226 Root 10 : 2.623556267386594 Change is -0.000000000009864 Root 11 : 2.633418801105585 Change is -0.000000000007491 Root 12 : 2.633927845501564 Change is -0.000000000006873 Root 13 : 2.637215966225309 Change is -0.000000000009635 Root 14 : 2.958271941741002 Change is -0.000000000007562 Root 15 : 2.960623558003077 Change is -0.000000000012593 Root 16 : 3.073883791267566 Change is -0.000000000011631 Root 17 : 3.251797783350311 Change is -0.000000000005425 Root 18 : 3.252149561934267 Change is -0.000000000005694 Root 19 : 3.255018631371119 Change is -0.000000000006776 Root 20 : 3.273130179422896 Change is -0.000000000010468 Root 21 : 3.438756965084877 Change is -0.000000000009758 Root 22 : 3.589299491605390 Change is -0.000000000025062 Root 23 : 3.681235206649241 Change is -0.000000000015081 Root 24 : 3.710340585090373 Change is -0.000000000013290 Root 25 : 3.721139930639424 Change is -0.000000000010520 Root 26 : 3.766371687914299 Change is -0.000000000014646 Root 27 : 3.871945556371183 Change is -0.000000000013188 Root 28 : 4.032223870285843 Change is -0.000000000011169 Root 29 : 4.034585342276098 Change is -0.000000000012408 Root 30 : 4.070860264914311 Change is -0.000000000019870 Root 31 : 4.128345307869202 Change is -0.000000000018647 Root 32 : 4.232456782558495 Change is -0.000000000134628 Root 33 : 4.248704941964633 Change is -0.000000000054684 Root 34 : 4.263755326764548 Change is -0.000000000008081 Root 35 : 4.267283000054134 Change is -0.000000000008700 Root 36 : 4.289231550728226 Change is -0.000000000013085 Root 37 : 4.405490772644360 Change is -0.000000000016636 Root 38 : 4.410872263768326 Change is -0.000000000011574 Root 39 : 4.445526417339495 Change is -0.000000000195162 Root 40 : 4.452597458376160 Change is -0.000000000117242 Root 41 : 4.458655852158921 Change is -0.000000000009794 Root 42 : 4.460080490557641 Change is -0.000000000015147 Root 43 : 4.583445369504136 Change is -0.000000000005965 Root 44 : 4.584109276514049 Change is -0.000000000006852 Root 45 : 4.585808618686753 Change is -0.000000000006720 Root 46 : 4.665285003698133 Change is -0.000000000016349 Root 47 : 4.709828455427044 Change is -0.000000000015070 Root 48 : 4.740061714188744 Change is -0.000000000014403 Root 49 : 4.748756711338040 Change is -0.000000000016503 Root 50 : 4.753079741124822 Change is -0.000000000014553 Root 51 : 4.757651993870881 Change is -0.000000000015022 Root 52 : 4.769405186005629 Change is -0.000000000018367 Root 53 : 4.879728777643870 Change is -0.000000000027511 Root 54 : 4.902335537528756 Change is -0.000000000030582 Root 55 : 4.911685567177457 Change is -0.000000000014269 Root 56 : 4.934773813420509 Change is -0.000000000016640 Root 57 : 4.963679596066009 Change is -0.000000000016808 Root 58 : 5.013685934620834 Change is -0.000000000017148 Root 59 : 5.017720537893288 Change is -0.000000000014849 Root 60 : 5.027910550035838 Change is -0.000000000013717 Root 61 : 5.062451436023099 Change is -0.000000000011108 Root 62 : 5.068581364976494 Change is -0.000000000010592 Root 63 : 5.076537217247572 Change is -0.000000000015386 Root 64 : 5.189708356693870 Change is -0.000000000014875 Root 65 : 5.233433756854601 Change is -0.000000000023706 Root 66 : 5.263467944268849 Change is -0.000000000016549 Root 67 : 5.282734393278799 Change is -0.000000000020135 Root 68 : 5.325664035937011 Change is -0.000000000030251 Root 69 : 5.342385715620559 Change is -0.000000000079470 Root 70 : 5.483523702860857 Change is -0.000000000018959 Root 71 : 5.497186053151927 Change is -0.000000000020894 Root 72 : 5.532203214120177 Change is -0.000000000026488 Root 73 : 5.620806990485285 Change is -0.000000000010216 Root 74 : 5.638023644594139 Change is -0.000000000013955 Root 75 : 5.638830711548695 Change is -0.000000000026804 Root 76 : 5.667133682472464 Change is -0.000000000021815 Root 77 : 5.673955397734827 Change is -0.000000000014988 Root 78 : 5.739325518533589 Change is -0.000000000022163 Root 79 : 5.751893481807593 Change is -0.000000000018837 Root 80 : 5.763152290839212 Change is -0.000000000040116 Root 81 : 5.785709452209581 Change is -0.000000000026380 Root 82 : 5.790985490537491 Change is -0.000000000041861 Root 83 : 5.877650989604232 Change is -0.000000000157322 Root 84 : 5.890179045168622 Change is -0.000000000011615 Root 85 : 5.942656796353850 Change is -0.000000000489637 Root 86 : 5.950936218615631 Change is -0.000000000041926 Root 87 : 6.024200952138244 Change is -0.000000000026172 Root 88 : 6.025133619013435 Change is -0.000000000016559 Root 89 : 6.033354976631242 Change is -0.000000000108848 Root 90 : 6.065643353732181 Change is -0.000000000410235 Root 91 : 6.071852350205193 Change is -0.000000000345261 Root 92 : 6.107183891117893 Change is -0.000000002357846 Root 93 : 6.127041535841418 Change is -0.000000000058912 Root 94 : 6.130417190961974 Change is -0.000000000053748 Root 95 : 6.157081603399265 Change is -0.000000000011226 Root 96 : 6.159465482982966 Change is -0.000000000014907 Root 97 : 6.199331618930911 Change is -0.000000000015022 Root 98 : 6.219584309718841 Change is -0.000000000013486 Root 99 : 6.278337792511225 Change is -0.000000000027418 Root 100 : 6.297193666549283 Change is -0.000000000151760 Iteration 5 Dimension 515 NMult 6849 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000535685 Root 4 not converged, maximum delta is 0.000001000335999 Root 5 not converged, maximum delta is 0.000001012310132 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000400537 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001003597336 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000058620 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000871100 Root 23 not converged, maximum delta is 0.000001012704743 Root 24 not converged, maximum delta is 0.000001000572068 Root 25 not converged, maximum delta is 0.000001000020619 Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000540076 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001972183 Root 31 not converged, maximum delta is 0.000001005508218 Root 32 not converged, maximum delta is 0.000001019572915 Root 33 not converged, maximum delta is 0.000001000480076 Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000256995 Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001007023149 Root 40 not converged, maximum delta is 0.000001012711099 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001009638525 Root 43 not converged, maximum delta is 0.000001010992736 Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000421956 Root 47 not converged, maximum delta is 0.000001009193263 Root 48 not converged, maximum delta is 0.000001009582349 Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000005250 Root 52 not converged, maximum delta is 0.000001000012171 Root 53 not converged, maximum delta is 0.000001013954650 Root 54 has converged. Root 55 not converged, maximum delta is 0.000001003187756 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001003707681 Root 58 not converged, maximum delta is 0.000001000191568 Root 59 not converged, maximum delta is 0.000001000328781 Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000052400 Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001014630021 Root 66 not converged, maximum delta is 0.000001000073980 Root 67 not converged, maximum delta is 0.000001000423263 Root 68 not converged, maximum delta is 0.000001008074069 Root 69 not converged, maximum delta is 0.000001001348731 Root 70 not converged, maximum delta is 0.000001002066431 Root 71 not converged, maximum delta is 0.000001007367139 Root 72 not converged, maximum delta is 0.000001002676266 Root 73 not converged, maximum delta is 0.000001000285785 Root 74 not converged, maximum delta is 0.000001000338129 Root 75 not converged, maximum delta is 0.000001005690640 Root 76 has converged. Root 77 not converged, maximum delta is 0.000001001184722 Root 78 not converged, maximum delta is 0.000001001378477 Root 79 not converged, maximum delta is 0.000001000213568 Root 80 not converged, maximum delta is 0.000001011727605 Root 81 not converged, maximum delta is 0.000001000488640 Root 82 not converged, maximum delta is 0.000001000332012 Root 83 not converged, maximum delta is 0.000001005316846 Root 84 not converged, maximum delta is 0.000001005243846 Root 85 not converged, maximum delta is 0.000001012037295 Root 86 not converged, maximum delta is 0.000001012717459 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000178770 Root 90 not converged, maximum delta is 0.000001009623924 Root 91 not converged, maximum delta is 0.000001010661186 Root 92 not converged, maximum delta is 0.000001059263197 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001013182226 Root 95 not converged, maximum delta is 0.000001002570834 Root 96 not converged, maximum delta is 0.000001000122496 Root 97 not converged, maximum delta is 0.000001000127487 Root 98 not converged, maximum delta is 0.000001000371640 Root 99 not converged, maximum delta is 0.000001006834014 Root 100 not converged, maximum delta is 0.000001452824854 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439552 Change is -0.000000000001421 Root 2 : 0.879666641307286 Change is -0.000000000001694 Root 3 : 1.262067395219918 Change is -0.000000000002172 Root 4 : 1.278512338762679 Change is -0.000000000002518 Root 5 : 1.569823465759909 Change is -0.000000000002302 Root 6 : 2.397375241216762 Change is -0.000000000001937 Root 7 : 2.403170648689642 Change is -0.000000000002471 Root 8 : 2.459710147096936 Change is -0.000000000003027 Root 9 : 2.608493175102353 Change is -0.000000000001722 Root 10 : 2.623556267385097 Change is -0.000000000001497 Root 11 : 2.633418801105185 Change is -0.000000000000400 Root 12 : 2.633927845501251 Change is -0.000000000000312 Root 13 : 2.637215966223777 Change is -0.000000000001532 Root 14 : 2.958271941739484 Change is -0.000000000001518 Root 15 : 2.960623558001239 Change is -0.000000000001838 Root 16 : 3.073883791265118 Change is -0.000000000002447 Root 17 : 3.251797783349208 Change is -0.000000000001102 Root 18 : 3.252149561933901 Change is -0.000000000000366 Root 19 : 3.255018631369923 Change is -0.000000000001195 Root 20 : 3.273130179420842 Change is -0.000000000002054 Root 21 : 3.438756965083021 Change is -0.000000000001856 Root 22 : 3.589299491601411 Change is -0.000000000003979 Root 23 : 3.681235206646321 Change is -0.000000000002920 Root 24 : 3.710340585088026 Change is -0.000000000002347 Root 25 : 3.721139930639217 Change is -0.000000000000207 Root 26 : 3.766371687911537 Change is -0.000000000002763 Root 27 : 3.871945556368257 Change is -0.000000000002927 Root 28 : 4.032223870283756 Change is -0.000000000002086 Root 29 : 4.034585342274026 Change is -0.000000000002072 Root 30 : 4.070860264910568 Change is -0.000000000003742 Root 31 : 4.128345307865480 Change is -0.000000000003721 Root 32 : 4.232456782427533 Change is -0.000000000130963 Root 33 : 4.248704941942477 Change is -0.000000000022156 Root 34 : 4.263755326762621 Change is -0.000000000001927 Root 35 : 4.267283000052388 Change is -0.000000000001745 Root 36 : 4.289231550725043 Change is -0.000000000003183 Root 37 : 4.405490772641105 Change is -0.000000000003254 Root 38 : 4.410872263766005 Change is -0.000000000002320 Root 39 : 4.445526417298391 Change is -0.000000000041104 Root 40 : 4.452597458299631 Change is -0.000000000076529 Root 41 : 4.458655852155918 Change is -0.000000000003004 Root 42 : 4.460080490554292 Change is -0.000000000003350 Root 43 : 4.583445369502981 Change is -0.000000000001155 Root 44 : 4.584109276512479 Change is -0.000000000001569 Root 45 : 4.585808618685255 Change is -0.000000000001498 Root 46 : 4.665285003694967 Change is -0.000000000003166 Root 47 : 4.709828455423840 Change is -0.000000000003205 Root 48 : 4.740061714185818 Change is -0.000000000002926 Root 49 : 4.748756711335067 Change is -0.000000000002973 Root 50 : 4.753079741122103 Change is -0.000000000002720 Root 51 : 4.757651993867635 Change is -0.000000000003245 Root 52 : 4.769405186002012 Change is -0.000000000003617 Root 53 : 4.879728777638776 Change is -0.000000000005094 Root 54 : 4.902335537523705 Change is -0.000000000005050 Root 55 : 4.911685567174576 Change is -0.000000000002881 Root 56 : 4.934773813417058 Change is -0.000000000003451 Root 57 : 4.963679596062233 Change is -0.000000000003776 Root 58 : 5.013685934618083 Change is -0.000000000002751 Root 59 : 5.017720537890419 Change is -0.000000000002869 Root 60 : 5.027910550033166 Change is -0.000000000002672 Root 61 : 5.062451436020916 Change is -0.000000000002183 Root 62 : 5.068581364974188 Change is -0.000000000002307 Root 63 : 5.076537217244881 Change is -0.000000000002691 Root 64 : 5.189708356690644 Change is -0.000000000003227 Root 65 : 5.233433756849537 Change is -0.000000000005064 Root 66 : 5.263467944265837 Change is -0.000000000003013 Root 67 : 5.282734393275206 Change is -0.000000000003594 Root 68 : 5.325664035933517 Change is -0.000000000003494 Root 69 : 5.342385715615244 Change is -0.000000000005315 Root 70 : 5.483523702856788 Change is -0.000000000004069 Root 71 : 5.497186053147456 Change is -0.000000000004471 Root 72 : 5.532203214113853 Change is -0.000000000006324 Root 73 : 5.620806990483907 Change is -0.000000000001377 Root 74 : 5.638023644591079 Change is -0.000000000003060 Root 75 : 5.638830711542679 Change is -0.000000000006016 Root 76 : 5.667133682467146 Change is -0.000000000005318 Root 77 : 5.673955397731371 Change is -0.000000000003456 Root 78 : 5.739325518527791 Change is -0.000000000005798 Root 79 : 5.751893481804652 Change is -0.000000000002940 Root 80 : 5.763152290833346 Change is -0.000000000005866 Root 81 : 5.785709452206233 Change is -0.000000000003348 Root 82 : 5.790985490530738 Change is -0.000000000006753 Root 83 : 5.877650989582786 Change is -0.000000000021446 Root 84 : 5.890179045163841 Change is -0.000000000004781 Root 85 : 5.942656796317852 Change is -0.000000000035998 Root 86 : 5.950936218610463 Change is -0.000000000005168 Root 87 : 6.024200952134267 Change is -0.000000000003978 Root 88 : 6.025133619011084 Change is -0.000000000002350 Root 89 : 6.033354976624667 Change is -0.000000000006575 Root 90 : 6.065643353682349 Change is -0.000000000049832 Root 91 : 6.071852350177433 Change is -0.000000000027760 Root 92 : 6.107183890265653 Change is -0.000000000852240 Root 93 : 6.127041535825159 Change is -0.000000000016259 Root 94 : 6.130417190946469 Change is -0.000000000015505 Root 95 : 6.157081603396009 Change is -0.000000000003255 Root 96 : 6.159465482979935 Change is -0.000000000003030 Root 97 : 6.199331618928615 Change is -0.000000000002296 Root 98 : 6.219584309715462 Change is -0.000000000003380 Root 99 : 6.278337792473420 Change is -0.000000000037805 Root 100 : 6.297193666436658 Change is -0.000000000112626 Iteration 6 Dimension 578 NMult 6912 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000111847 Root 4 not converged, maximum delta is 0.000001000204023 Root 5 not converged, maximum delta is 0.000001000672465 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000059858 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001006211968 Root 23 not converged, maximum delta is 0.000001000270231 Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000632514 Root 27 not converged, maximum delta is 0.000001010853634 Root 28 not converged, maximum delta is 0.000001000500409 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000007318 Root 31 not converged, maximum delta is 0.000001006080924 Root 32 not converged, maximum delta is 0.000001010687059 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001013031092 Root 40 not converged, maximum delta is 0.000001002717781 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000432009 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001005905989 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001001414053 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000085489 Root 56 not converged, maximum delta is 0.000001000031439 Root 57 not converged, maximum delta is 0.000001000534751 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000958906 Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000021706 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001004737087 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000007477 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001006199391 Root 72 not converged, maximum delta is 0.000001000009868 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000149990 Root 75 not converged, maximum delta is 0.000001010095465 Root 76 not converged, maximum delta is 0.000001002782804 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001014096180 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000364396 Root 81 not converged, maximum delta is 0.000001000113017 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001015568635 Root 84 not converged, maximum delta is 0.000001003302797 Root 85 not converged, maximum delta is 0.000001000756916 Root 86 not converged, maximum delta is 0.000001000032824 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001001073243 Root 90 not converged, maximum delta is 0.000001006229403 Root 91 not converged, maximum delta is 0.000001003222623 Root 92 not converged, maximum delta is 0.000001530429161 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001008442600 Root 95 not converged, maximum delta is 0.000001000604272 Root 96 not converged, maximum delta is 0.000001000202703 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001002910414 Root 100 not converged, maximum delta is 0.000001958366839 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439410 Change is -0.000000000000143 Root 2 : 0.879666641307296 Change is 0.000000000000010 Root 3 : 1.262067395219580 Change is -0.000000000000337 Root 4 : 1.278512338761936 Change is -0.000000000000744 Root 5 : 1.569823465759058 Change is -0.000000000000850 Root 6 : 2.397375241216253 Change is -0.000000000000509 Root 7 : 2.403170648689501 Change is -0.000000000000141 Root 8 : 2.459710147097010 Change is 0.000000000000074 Root 9 : 2.608493175102257 Change is -0.000000000000096 Root 10 : 2.623556267385018 Change is -0.000000000000079 Root 11 : 2.633418801103960 Change is -0.000000000001224 Root 12 : 2.633927845501164 Change is -0.000000000000088 Root 13 : 2.637215966223658 Change is -0.000000000000119 Root 14 : 2.958271941739256 Change is -0.000000000000228 Root 15 : 2.960623558001005 Change is -0.000000000000234 Root 16 : 3.073883791264120 Change is -0.000000000000998 Root 17 : 3.251797783349001 Change is -0.000000000000207 Root 18 : 3.252149561932838 Change is -0.000000000001063 Root 19 : 3.255018631369791 Change is -0.000000000000133 Root 20 : 3.273130179420653 Change is -0.000000000000189 Root 21 : 3.438756965082839 Change is -0.000000000000182 Root 22 : 3.589299491600122 Change is -0.000000000001289 Root 23 : 3.681235206645345 Change is -0.000000000000976 Root 24 : 3.710340585087279 Change is -0.000000000000748 Root 25 : 3.721139930637379 Change is -0.000000000001838 Root 26 : 3.766371687911390 Change is -0.000000000000146 Root 27 : 3.871945556367262 Change is -0.000000000000995 Root 28 : 4.032223870283605 Change is -0.000000000000151 Root 29 : 4.034585342273889 Change is -0.000000000000137 Root 30 : 4.070860264909419 Change is -0.000000000001150 Root 31 : 4.128345307864371 Change is -0.000000000001109 Root 32 : 4.232456782395848 Change is -0.000000000031685 Root 33 : 4.248704941937751 Change is -0.000000000004726 Root 34 : 4.263755326762385 Change is -0.000000000000236 Root 35 : 4.267283000052319 Change is -0.000000000000069 Root 36 : 4.289231550724174 Change is -0.000000000000869 Root 37 : 4.405490772641047 Change is -0.000000000000059 Root 38 : 4.410872263765953 Change is -0.000000000000053 Root 39 : 4.445526417293927 Change is -0.000000000004464 Root 40 : 4.452597458296749 Change is -0.000000000002881 Root 41 : 4.458655852155881 Change is -0.000000000000037 Root 42 : 4.460080490553333 Change is -0.000000000000959 Root 43 : 4.583445369502532 Change is -0.000000000000449 Root 44 : 4.584109276512357 Change is -0.000000000000122 Root 45 : 4.585808618685158 Change is -0.000000000000097 Root 46 : 4.665285003694191 Change is -0.000000000000776 Root 47 : 4.709828455422912 Change is -0.000000000000928 Root 48 : 4.740061714184847 Change is -0.000000000000971 Root 49 : 4.748756711334990 Change is -0.000000000000077 Root 50 : 4.753079741121977 Change is -0.000000000000126 Root 51 : 4.757651993866574 Change is -0.000000000001061 Root 52 : 4.769405186000886 Change is -0.000000000001127 Root 53 : 4.879728777637044 Change is -0.000000000001732 Root 54 : 4.902335537523598 Change is -0.000000000000106 Root 55 : 4.911685567173679 Change is -0.000000000000897 Root 56 : 4.934773813416956 Change is -0.000000000000103 Root 57 : 4.963679596060988 Change is -0.000000000001245 Root 58 : 5.013685934617386 Change is -0.000000000000698 Root 59 : 5.017720537889542 Change is -0.000000000000878 Root 60 : 5.027910550033122 Change is -0.000000000000044 Root 61 : 5.062451436020841 Change is -0.000000000000075 Root 62 : 5.068581364973344 Change is -0.000000000000844 Root 63 : 5.076537217244859 Change is -0.000000000000022 Root 64 : 5.189708356690518 Change is -0.000000000000126 Root 65 : 5.233433756848061 Change is -0.000000000001476 Root 66 : 5.263467944264716 Change is -0.000000000001121 Root 67 : 5.282734393274157 Change is -0.000000000001049 Root 68 : 5.325664035932315 Change is -0.000000000001203 Root 69 : 5.342385715613512 Change is -0.000000000001732 Root 70 : 5.483523702855546 Change is -0.000000000001241 Root 71 : 5.497186053146052 Change is -0.000000000001404 Root 72 : 5.532203214112315 Change is -0.000000000001538 Root 73 : 5.620806990483237 Change is -0.000000000000671 Root 74 : 5.638023644590084 Change is -0.000000000000995 Root 75 : 5.638830711538610 Change is -0.000000000004069 Root 76 : 5.667133682466781 Change is -0.000000000000366 Root 77 : 5.673955397730181 Change is -0.000000000001190 Root 78 : 5.739325518525189 Change is -0.000000000002603 Root 79 : 5.751893481803624 Change is -0.000000000001029 Root 80 : 5.763152290831154 Change is -0.000000000002193 Root 81 : 5.785709452204989 Change is -0.000000000001244 Root 82 : 5.790985490528453 Change is -0.000000000002285 Root 83 : 5.877650989535145 Change is -0.000000000047642 Root 84 : 5.890179045161133 Change is -0.000000000002708 Root 85 : 5.942656796311618 Change is -0.000000000006234 Root 86 : 5.950936218608791 Change is -0.000000000001671 Root 87 : 6.024200952134154 Change is -0.000000000000113 Root 88 : 6.025133619010954 Change is -0.000000000000131 Root 89 : 6.033354976622626 Change is -0.000000000002040 Root 90 : 6.065643353644090 Change is -0.000000000038260 Root 91 : 6.071852350160672 Change is -0.000000000016761 Root 92 : 6.107183890082733 Change is -0.000000000182920 Root 93 : 6.127041535824005 Change is -0.000000000001154 Root 94 : 6.130417190941778 Change is -0.000000000004691 Root 95 : 6.157081603394413 Change is -0.000000000001596 Root 96 : 6.159465482978927 Change is -0.000000000001008 Root 97 : 6.199331618928096 Change is -0.000000000000519 Root 98 : 6.219584309714167 Change is -0.000000000001294 Root 99 : 6.278337792471510 Change is -0.000000000001909 Root 100 : 6.297193666353214 Change is -0.000000000083444 Iteration 7 Dimension 623 NMult 6957 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001001079743 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000335345 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000041526 Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000059858 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001001172142 Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000458726 Root 24 not converged, maximum delta is 0.000001000050236 Root 25 has converged. Root 26 not converged, maximum delta is 0.000001010755029 Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000182497 Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001001570070 Root 33 not converged, maximum delta is 0.000001000276692 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001004140505 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000007491 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000192701 Root 46 not converged, maximum delta is 0.000001000385435 Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000012420 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000116742 Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000085591 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000725138 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000069805 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000600794 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000063538 Root 75 not converged, maximum delta is 0.000001003720197 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000052913 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000069334 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001017494098 Root 84 not converged, maximum delta is 0.000001000404252 Root 85 not converged, maximum delta is 0.000001001415770 Root 86 not converged, maximum delta is 0.000001001390556 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000048752 Root 90 not converged, maximum delta is 0.000001008200959 Root 91 not converged, maximum delta is 0.000001013024881 Root 92 not converged, maximum delta is 0.000001202686076 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000628353 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001004163241 Root 100 not converged, maximum delta is 0.000002222707371 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439250 Change is -0.000000000000160 Root 2 : 0.879666641306997 Change is -0.000000000000299 Root 3 : 1.262067395218981 Change is -0.000000000000600 Root 4 : 1.278512338761752 Change is -0.000000000000184 Root 5 : 1.569823465758794 Change is -0.000000000000265 Root 6 : 2.397375241216273 Change is 0.000000000000020 Root 7 : 2.403170648689472 Change is -0.000000000000029 Root 8 : 2.459710147096815 Change is -0.000000000000194 Root 9 : 2.608493175102094 Change is -0.000000000000163 Root 10 : 2.623556267384857 Change is -0.000000000000161 Root 11 : 2.633418801104055 Change is 0.000000000000095 Root 12 : 2.633927845501208 Change is 0.000000000000044 Root 13 : 2.637215966223638 Change is -0.000000000000020 Root 14 : 2.958271941739269 Change is 0.000000000000013 Root 15 : 2.960623558000828 Change is -0.000000000000177 Root 16 : 3.073883791263675 Change is -0.000000000000444 Root 17 : 3.251797783348908 Change is -0.000000000000093 Root 18 : 3.252149561932873 Change is 0.000000000000034 Root 19 : 3.255018631369743 Change is -0.000000000000048 Root 20 : 3.273130179420573 Change is -0.000000000000080 Root 21 : 3.438756965082784 Change is -0.000000000000055 Root 22 : 3.589299491599546 Change is -0.000000000000576 Root 23 : 3.681235206644689 Change is -0.000000000000657 Root 24 : 3.710340585087067 Change is -0.000000000000211 Root 25 : 3.721139930637221 Change is -0.000000000000158 Root 26 : 3.766371687910447 Change is -0.000000000000944 Root 27 : 3.871945556366617 Change is -0.000000000000645 Root 28 : 4.032223870282842 Change is -0.000000000000763 Root 29 : 4.034585342273804 Change is -0.000000000000085 Root 30 : 4.070860264908863 Change is -0.000000000000556 Root 31 : 4.128345307864002 Change is -0.000000000000369 Root 32 : 4.232456782389312 Change is -0.000000000006536 Root 33 : 4.248704941937254 Change is -0.000000000000496 Root 34 : 4.263755326762287 Change is -0.000000000000097 Root 35 : 4.267283000052259 Change is -0.000000000000060 Root 36 : 4.289231550724077 Change is -0.000000000000097 Root 37 : 4.405490772640944 Change is -0.000000000000102 Root 38 : 4.410872263765804 Change is -0.000000000000148 Root 39 : 4.445526417292639 Change is -0.000000000001288 Root 40 : 4.452597458295847 Change is -0.000000000000903 Root 41 : 4.458655852155730 Change is -0.000000000000150 Root 42 : 4.460080490552930 Change is -0.000000000000403 Root 43 : 4.583445369502474 Change is -0.000000000000057 Root 44 : 4.584109276512256 Change is -0.000000000000102 Root 45 : 4.585808618685150 Change is -0.000000000000008 Root 46 : 4.665285003693996 Change is -0.000000000000195 Root 47 : 4.709828455422818 Change is -0.000000000000094 Root 48 : 4.740061714184755 Change is -0.000000000000093 Root 49 : 4.748756711334853 Change is -0.000000000000137 Root 50 : 4.753079741121930 Change is -0.000000000000048 Root 51 : 4.757651993866480 Change is -0.000000000000094 Root 52 : 4.769405186000425 Change is -0.000000000000461 Root 53 : 4.879728777636985 Change is -0.000000000000059 Root 54 : 4.902335537523507 Change is -0.000000000000091 Root 55 : 4.911685567173188 Change is -0.000000000000492 Root 56 : 4.934773813415969 Change is -0.000000000000986 Root 57 : 4.963679596060318 Change is -0.000000000000670 Root 58 : 5.013685934617334 Change is -0.000000000000051 Root 59 : 5.017720537889085 Change is -0.000000000000457 Root 60 : 5.027910550033067 Change is -0.000000000000054 Root 61 : 5.062451436020127 Change is -0.000000000000714 Root 62 : 5.068581364973263 Change is -0.000000000000081 Root 63 : 5.076537217244729 Change is -0.000000000000130 Root 64 : 5.189708356690422 Change is -0.000000000000096 Root 65 : 5.233433756847933 Change is -0.000000000000129 Root 66 : 5.263467944264645 Change is -0.000000000000072 Root 67 : 5.282734393273596 Change is -0.000000000000561 Root 68 : 5.325664035932241 Change is -0.000000000000074 Root 69 : 5.342385715612804 Change is -0.000000000000708 Root 70 : 5.483523702855438 Change is -0.000000000000109 Root 71 : 5.497186053145429 Change is -0.000000000000624 Root 72 : 5.532203214111526 Change is -0.000000000000789 Root 73 : 5.620806990482845 Change is -0.000000000000391 Root 74 : 5.638023644589459 Change is -0.000000000000626 Root 75 : 5.638830711535941 Change is -0.000000000002669 Root 76 : 5.667133682464653 Change is -0.000000000002128 Root 77 : 5.673955397730074 Change is -0.000000000000106 Root 78 : 5.739325518523978 Change is -0.000000000001211 Root 79 : 5.751893481803600 Change is -0.000000000000024 Root 80 : 5.763152290830156 Change is -0.000000000000997 Root 81 : 5.785709452204364 Change is -0.000000000000625 Root 82 : 5.790985490528157 Change is -0.000000000000295 Root 83 : 5.877650989459754 Change is -0.000000000075391 Root 84 : 5.890179045160308 Change is -0.000000000000825 Root 85 : 5.942656796309024 Change is -0.000000000002594 Root 86 : 5.950936218607876 Change is -0.000000000000915 Root 87 : 6.024200952134015 Change is -0.000000000000140 Root 88 : 6.025133619010750 Change is -0.000000000000205 Root 89 : 6.033354976621453 Change is -0.000000000001174 Root 90 : 6.065643353585474 Change is -0.000000000058615 Root 91 : 6.071852350150175 Change is -0.000000000010497 Root 92 : 6.107183890007613 Change is -0.000000000075120 Root 93 : 6.127041535823283 Change is -0.000000000000722 Root 94 : 6.130417190939721 Change is -0.000000000002057 Root 95 : 6.157081603393533 Change is -0.000000000000880 Root 96 : 6.159465482978140 Change is -0.000000000000787 Root 97 : 6.199331618927769 Change is -0.000000000000326 Root 98 : 6.219584309714122 Change is -0.000000000000045 Root 99 : 6.278337792469499 Change is -0.000000000002011 Root 100 : 6.297193666284007 Change is -0.000000000069207 Iteration 8 Dimension 659 NMult 6993 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000271698 Root 4 not converged, maximum delta is 0.000001000005993 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.000001000027238 Root 14 not converged, maximum delta is 0.000001000102561 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001009601625 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000075484 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000079168 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000600535 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000133705 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000001762 Root 58 not converged, maximum delta is 0.000001000933552 Root 59 not converged, maximum delta is 0.000001000069869 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000034133 Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000034025 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000252414 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001001203424 Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000274377 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001020650858 Root 84 not converged, maximum delta is 0.000001001290327 Root 85 not converged, maximum delta is 0.000001000143840 Root 86 not converged, maximum delta is 0.000001000112697 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000020978 Root 90 not converged, maximum delta is 0.000001016801502 Root 91 not converged, maximum delta is 0.000001000527252 Root 92 not converged, maximum delta is 0.000001075065945 Root 93 not converged, maximum delta is 0.000001004073957 Root 94 not converged, maximum delta is 0.000001000628446 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001010522505 Root 100 not converged, maximum delta is 0.000002360623011 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439306 Change is 0.000000000000057 Root 2 : 0.879666641307325 Change is 0.000000000000328 Root 3 : 1.262067395218235 Change is -0.000000000000746 Root 4 : 1.278512338761790 Change is 0.000000000000038 Root 5 : 1.569823465758114 Change is -0.000000000000680 Root 6 : 2.397375241216672 Change is 0.000000000000399 Root 7 : 2.403170648689598 Change is 0.000000000000126 Root 8 : 2.459710147095806 Change is -0.000000000001009 Root 9 : 2.608493175102089 Change is -0.000000000000005 Root 10 : 2.623556267384849 Change is -0.000000000000008 Root 11 : 2.633418801103913 Change is -0.000000000000142 Root 12 : 2.633927845501054 Change is -0.000000000000154 Root 13 : 2.637215966223435 Change is -0.000000000000203 Root 14 : 2.958271941738650 Change is -0.000000000000619 Root 15 : 2.960623558000898 Change is 0.000000000000070 Root 16 : 3.073883791263335 Change is -0.000000000000340 Root 17 : 3.251797783348808 Change is -0.000000000000100 Root 18 : 3.252149561932692 Change is -0.000000000000181 Root 19 : 3.255018631369687 Change is -0.000000000000056 Root 20 : 3.273130179419563 Change is -0.000000000001010 Root 21 : 3.438756965082642 Change is -0.000000000000141 Root 22 : 3.589299491599489 Change is -0.000000000000057 Root 23 : 3.681235206644628 Change is -0.000000000000060 Root 24 : 3.710340585086646 Change is -0.000000000000421 Root 25 : 3.721139930637148 Change is -0.000000000000073 Root 26 : 3.766371687910142 Change is -0.000000000000304 Root 27 : 3.871945556366550 Change is -0.000000000000066 Root 28 : 4.032223870282666 Change is -0.000000000000177 Root 29 : 4.034585342273881 Change is 0.000000000000077 Root 30 : 4.070860264908870 Change is 0.000000000000007 Root 31 : 4.128345307864055 Change is 0.000000000000053 Root 32 : 4.232456782387398 Change is -0.000000000001914 Root 33 : 4.248704941936520 Change is -0.000000000000735 Root 34 : 4.263755326762155 Change is -0.000000000000132 Root 35 : 4.267283000052178 Change is -0.000000000000082 Root 36 : 4.289231550723992 Change is -0.000000000000085 Root 37 : 4.405490772640885 Change is -0.000000000000060 Root 38 : 4.410872263765863 Change is 0.000000000000058 Root 39 : 4.445526417292008 Change is -0.000000000000631 Root 40 : 4.452597458295598 Change is -0.000000000000249 Root 41 : 4.458655852155800 Change is 0.000000000000070 Root 42 : 4.460080490552933 Change is 0.000000000000003 Root 43 : 4.583445369502183 Change is -0.000000000000292 Root 44 : 4.584109276512235 Change is -0.000000000000020 Root 45 : 4.585808618684466 Change is -0.000000000000685 Root 46 : 4.665285003693895 Change is -0.000000000000101 Root 47 : 4.709828455422723 Change is -0.000000000000094 Root 48 : 4.740061714184275 Change is -0.000000000000480 Root 49 : 4.748756711334797 Change is -0.000000000000056 Root 50 : 4.753079741121855 Change is -0.000000000000074 Root 51 : 4.757651993866405 Change is -0.000000000000075 Root 52 : 4.769405186000095 Change is -0.000000000000329 Root 53 : 4.879728777636901 Change is -0.000000000000084 Root 54 : 4.902335537523453 Change is -0.000000000000054 Root 55 : 4.911685567172875 Change is -0.000000000000312 Root 56 : 4.934773813415921 Change is -0.000000000000048 Root 57 : 4.963679596060041 Change is -0.000000000000276 Root 58 : 5.013685934617224 Change is -0.000000000000110 Root 59 : 5.017720537888737 Change is -0.000000000000348 Root 60 : 5.027910550032996 Change is -0.000000000000072 Root 61 : 5.062451436020055 Change is -0.000000000000072 Root 62 : 5.068581364973263 Change is 0.000000000000000 Root 63 : 5.076537217244661 Change is -0.000000000000067 Root 64 : 5.189708356690298 Change is -0.000000000000124 Root 65 : 5.233433756847851 Change is -0.000000000000082 Root 66 : 5.263467944264567 Change is -0.000000000000077 Root 67 : 5.282734393273506 Change is -0.000000000000090 Root 68 : 5.325664035932178 Change is -0.000000000000063 Root 69 : 5.342385715612412 Change is -0.000000000000391 Root 70 : 5.483523702855380 Change is -0.000000000000058 Root 71 : 5.497186053145316 Change is -0.000000000000113 Root 72 : 5.532203214111468 Change is -0.000000000000057 Root 73 : 5.620806990482500 Change is -0.000000000000345 Root 74 : 5.638023644589294 Change is -0.000000000000164 Root 75 : 5.638830711534604 Change is -0.000000000001336 Root 76 : 5.667133682464494 Change is -0.000000000000159 Root 77 : 5.673955397730023 Change is -0.000000000000052 Root 78 : 5.739325518523314 Change is -0.000000000000664 Root 79 : 5.751893481803484 Change is -0.000000000000116 Root 80 : 5.763152290829724 Change is -0.000000000000433 Root 81 : 5.785709452204206 Change is -0.000000000000157 Root 82 : 5.790985490527972 Change is -0.000000000000185 Root 83 : 5.877650989331237 Change is -0.000000000128517 Root 84 : 5.890179045159320 Change is -0.000000000000989 Root 85 : 5.942656796307950 Change is -0.000000000001073 Root 86 : 5.950936218607441 Change is -0.000000000000435 Root 87 : 6.024200952133931 Change is -0.000000000000083 Root 88 : 6.025133619010716 Change is -0.000000000000034 Root 89 : 6.033354976620931 Change is -0.000000000000522 Root 90 : 6.065643353525287 Change is -0.000000000060188 Root 91 : 6.071852350144420 Change is -0.000000000005755 Root 92 : 6.107183889962331 Change is -0.000000000045282 Root 93 : 6.127041535821851 Change is -0.000000000001431 Root 94 : 6.130417190938393 Change is -0.000000000001329 Root 95 : 6.157081603393420 Change is -0.000000000000113 Root 96 : 6.159465482978091 Change is -0.000000000000049 Root 97 : 6.199331618927610 Change is -0.000000000000160 Root 98 : 6.219584309713985 Change is -0.000000000000137 Root 99 : 6.278337792453996 Change is -0.000000000015503 Root 100 : 6.297193666222244 Change is -0.000000000061764 Iteration 9 Dimension 688 NMult 7022 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000310828 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000099678 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000085537 Root 27 not converged, maximum delta is 0.000001000096311 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000076791 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000155375 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000184884 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000047023 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000104649 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000467104 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001001346641 Root 74 not converged, maximum delta is 0.000001000016957 Root 75 not converged, maximum delta is 0.000001000334997 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001017652755 Root 84 not converged, maximum delta is 0.000001001141181 Root 85 not converged, maximum delta is 0.000001000135230 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000910369 Root 90 not converged, maximum delta is 0.000001006665694 Root 91 not converged, maximum delta is 0.000001001346076 Root 92 not converged, maximum delta is 0.000001009683309 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000141512 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001008558545 Root 100 not converged, maximum delta is 0.000002312063598 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438919 Change is -0.000000000000387 Root 2 : 0.879666641306409 Change is -0.000000000000916 Root 3 : 1.262067395218743 Change is 0.000000000000508 Root 4 : 1.278512338761566 Change is -0.000000000000224 Root 5 : 1.569823465758217 Change is 0.000000000000103 Root 6 : 2.397375241216272 Change is -0.000000000000400 Root 7 : 2.403170648689132 Change is -0.000000000000466 Root 8 : 2.459710147095837 Change is 0.000000000000031 Root 9 : 2.608493175101996 Change is -0.000000000000093 Root 10 : 2.623556267384861 Change is 0.000000000000012 Root 11 : 2.633418801103829 Change is -0.000000000000084 Root 12 : 2.633927845500937 Change is -0.000000000000116 Root 13 : 2.637215966222816 Change is -0.000000000000620 Root 14 : 2.958271941738498 Change is -0.000000000000152 Root 15 : 2.960623558000987 Change is 0.000000000000089 Root 16 : 3.073883791263294 Change is -0.000000000000042 Root 17 : 3.251797783348676 Change is -0.000000000000133 Root 18 : 3.252149561932588 Change is -0.000000000000103 Root 19 : 3.255018631369574 Change is -0.000000000000113 Root 20 : 3.273130179419288 Change is -0.000000000000276 Root 21 : 3.438756965082665 Change is 0.000000000000022 Root 22 : 3.589299491599386 Change is -0.000000000000103 Root 23 : 3.681235206644498 Change is -0.000000000000130 Root 24 : 3.710340585086485 Change is -0.000000000000162 Root 25 : 3.721139930637084 Change is -0.000000000000063 Root 26 : 3.766371687909821 Change is -0.000000000000321 Root 27 : 3.871945556366452 Change is -0.000000000000098 Root 28 : 4.032223870282558 Change is -0.000000000000108 Root 29 : 4.034585342273822 Change is -0.000000000000059 Root 30 : 4.070860264908783 Change is -0.000000000000086 Root 31 : 4.128345307863947 Change is -0.000000000000108 Root 32 : 4.232456782387333 Change is -0.000000000000064 Root 33 : 4.248704941936428 Change is -0.000000000000092 Root 34 : 4.263755326762126 Change is -0.000000000000029 Root 35 : 4.267283000052068 Change is -0.000000000000110 Root 36 : 4.289231550723976 Change is -0.000000000000016 Root 37 : 4.405490772640763 Change is -0.000000000000122 Root 38 : 4.410872263765811 Change is -0.000000000000051 Root 39 : 4.445526417291591 Change is -0.000000000000418 Root 40 : 4.452597458295179 Change is -0.000000000000419 Root 41 : 4.458655852155677 Change is -0.000000000000124 Root 42 : 4.460080490552840 Change is -0.000000000000093 Root 43 : 4.583445369502133 Change is -0.000000000000050 Root 44 : 4.584109276512096 Change is -0.000000000000139 Root 45 : 4.585808618684426 Change is -0.000000000000039 Root 46 : 4.665285003693768 Change is -0.000000000000127 Root 47 : 4.709828455422011 Change is -0.000000000000711 Root 48 : 4.740061714184193 Change is -0.000000000000082 Root 49 : 4.748756711334716 Change is -0.000000000000082 Root 50 : 4.753079741121775 Change is -0.000000000000080 Root 51 : 4.757651993865793 Change is -0.000000000000612 Root 52 : 4.769405185999994 Change is -0.000000000000101 Root 53 : 4.879728777636795 Change is -0.000000000000106 Root 54 : 4.902335537523378 Change is -0.000000000000076 Root 55 : 4.911685567172794 Change is -0.000000000000081 Root 56 : 4.934773813415820 Change is -0.000000000000101 Root 57 : 4.963679596059883 Change is -0.000000000000159 Root 58 : 5.013685934616626 Change is -0.000000000000597 Root 59 : 5.017720537888351 Change is -0.000000000000385 Root 60 : 5.027910550032956 Change is -0.000000000000040 Root 61 : 5.062451436019968 Change is -0.000000000000088 Root 62 : 5.068581364973194 Change is -0.000000000000069 Root 63 : 5.076537217244626 Change is -0.000000000000035 Root 64 : 5.189708356690219 Change is -0.000000000000079 Root 65 : 5.233433756847711 Change is -0.000000000000140 Root 66 : 5.263467944264485 Change is -0.000000000000082 Root 67 : 5.282734393273525 Change is 0.000000000000020 Root 68 : 5.325664035932092 Change is -0.000000000000086 Root 69 : 5.342385715612333 Change is -0.000000000000079 Root 70 : 5.483523702855314 Change is -0.000000000000066 Root 71 : 5.497186053144845 Change is -0.000000000000471 Root 72 : 5.532203214111417 Change is -0.000000000000051 Root 73 : 5.620806990481928 Change is -0.000000000000572 Root 74 : 5.638023644589201 Change is -0.000000000000094 Root 75 : 5.638830711534270 Change is -0.000000000000334 Root 76 : 5.667133682463604 Change is -0.000000000000890 Root 77 : 5.673955397729931 Change is -0.000000000000091 Root 78 : 5.739325518522991 Change is -0.000000000000323 Root 79 : 5.751893481803433 Change is -0.000000000000051 Root 80 : 5.763152290829662 Change is -0.000000000000061 Root 81 : 5.785709452203922 Change is -0.000000000000284 Root 82 : 5.790985490527847 Change is -0.000000000000125 Root 83 : 5.877650989199673 Change is -0.000000000131564 Root 84 : 5.890179045157527 Change is -0.000000000001791 Root 85 : 5.942656796307444 Change is -0.000000000000506 Root 86 : 5.950936218607158 Change is -0.000000000000283 Root 87 : 6.024200952133909 Change is -0.000000000000023 Root 88 : 6.025133619010684 Change is -0.000000000000032 Root 89 : 6.033354976620567 Change is -0.000000000000365 Root 90 : 6.065643353484893 Change is -0.000000000040394 Root 91 : 6.071852350140889 Change is -0.000000000003531 Root 92 : 6.107183889935387 Change is -0.000000000026945 Root 93 : 6.127041535816613 Change is -0.000000000005238 Root 94 : 6.130417190937845 Change is -0.000000000000548 Root 95 : 6.157081603393246 Change is -0.000000000000174 Root 96 : 6.159465482978032 Change is -0.000000000000060 Root 97 : 6.199331618927406 Change is -0.000000000000203 Root 98 : 6.219584309713804 Change is -0.000000000000181 Root 99 : 6.278337792441040 Change is -0.000000000012956 Root 100 : 6.297193666173325 Change is -0.000000000048918 Iteration 10 Dimension 711 NMult 7045 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000069371 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000260740 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000002000 Root 31 not converged, maximum delta is 0.000001000080136 Root 32 not converged, maximum delta is 0.000001000174318 Root 33 not converged, maximum delta is 0.000001000180182 Root 34 not converged, maximum delta is 0.000001000684163 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000466979 Root 72 not converged, maximum delta is 0.000001000007952 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000015088 Root 75 not converged, maximum delta is 0.000001000211542 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000125875 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001010246097 Root 84 not converged, maximum delta is 0.000001000901736 Root 85 not converged, maximum delta is 0.000001000433284 Root 86 not converged, maximum delta is 0.000001000021834 Root 87 not converged, maximum delta is 0.000001000331820 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000297106 Root 90 not converged, maximum delta is 0.000001006883001 Root 91 not converged, maximum delta is 0.000001000449808 Root 92 not converged, maximum delta is 0.000001009307197 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001010155518 Root 100 not converged, maximum delta is 0.000002147071404 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439111 Change is 0.000000000000192 Root 2 : 0.879666641306940 Change is 0.000000000000531 Root 3 : 1.262067395218527 Change is -0.000000000000216 Root 4 : 1.278512338761569 Change is 0.000000000000003 Root 5 : 1.569823465758060 Change is -0.000000000000157 Root 6 : 2.397375241215592 Change is -0.000000000000680 Root 7 : 2.403170648689076 Change is -0.000000000000056 Root 8 : 2.459710147095694 Change is -0.000000000000144 Root 9 : 2.608493175101934 Change is -0.000000000000062 Root 10 : 2.623556267384721 Change is -0.000000000000140 Root 11 : 2.633418801103786 Change is -0.000000000000043 Root 12 : 2.633927845500960 Change is 0.000000000000023 Root 13 : 2.637215966222664 Change is -0.000000000000151 Root 14 : 2.958271941738429 Change is -0.000000000000068 Root 15 : 2.960623558000885 Change is -0.000000000000102 Root 16 : 3.073883791263314 Change is 0.000000000000020 Root 17 : 3.251797783348572 Change is -0.000000000000104 Root 18 : 3.252149561932604 Change is 0.000000000000015 Root 19 : 3.255018631369655 Change is 0.000000000000081 Root 20 : 3.273130179419333 Change is 0.000000000000046 Root 21 : 3.438756965082629 Change is -0.000000000000035 Root 22 : 3.589299491599263 Change is -0.000000000000122 Root 23 : 3.681235206644343 Change is -0.000000000000155 Root 24 : 3.710340585086508 Change is 0.000000000000023 Root 25 : 3.721139930637081 Change is -0.000000000000003 Root 26 : 3.766371687909518 Change is -0.000000000000304 Root 27 : 3.871945556366153 Change is -0.000000000000299 Root 28 : 4.032223870282507 Change is -0.000000000000051 Root 29 : 4.034585342273795 Change is -0.000000000000027 Root 30 : 4.070860264908654 Change is -0.000000000000129 Root 31 : 4.128345307863657 Change is -0.000000000000290 Root 32 : 4.232456782387233 Change is -0.000000000000100 Root 33 : 4.248704941936416 Change is -0.000000000000011 Root 34 : 4.263755326762034 Change is -0.000000000000093 Root 35 : 4.267283000052074 Change is 0.000000000000007 Root 36 : 4.289231550723875 Change is -0.000000000000100 Root 37 : 4.405490772640697 Change is -0.000000000000066 Root 38 : 4.410872263765709 Change is -0.000000000000102 Root 39 : 4.445526417291518 Change is -0.000000000000073 Root 40 : 4.452597458295129 Change is -0.000000000000049 Root 41 : 4.458655852155597 Change is -0.000000000000080 Root 42 : 4.460080490552740 Change is -0.000000000000100 Root 43 : 4.583445369501995 Change is -0.000000000000139 Root 44 : 4.584109276512001 Change is -0.000000000000095 Root 45 : 4.585808618684315 Change is -0.000000000000111 Root 46 : 4.665285003693289 Change is -0.000000000000479 Root 47 : 4.709828455421936 Change is -0.000000000000076 Root 48 : 4.740061714184127 Change is -0.000000000000066 Root 49 : 4.748756711334671 Change is -0.000000000000044 Root 50 : 4.753079741121628 Change is -0.000000000000147 Root 51 : 4.757651993865633 Change is -0.000000000000159 Root 52 : 4.769405185999705 Change is -0.000000000000289 Root 53 : 4.879728777636772 Change is -0.000000000000023 Root 54 : 4.902335537523306 Change is -0.000000000000072 Root 55 : 4.911685567172694 Change is -0.000000000000100 Root 56 : 4.934773813415747 Change is -0.000000000000073 Root 57 : 4.963679596059761 Change is -0.000000000000122 Root 58 : 5.013685934616632 Change is 0.000000000000005 Root 59 : 5.017720537888238 Change is -0.000000000000114 Root 60 : 5.027910550032861 Change is -0.000000000000094 Root 61 : 5.062451436019934 Change is -0.000000000000033 Root 62 : 5.068581364973149 Change is -0.000000000000045 Root 63 : 5.076537217244485 Change is -0.000000000000142 Root 64 : 5.189708356690197 Change is -0.000000000000023 Root 65 : 5.233433756846927 Change is -0.000000000000783 Root 66 : 5.263467944264398 Change is -0.000000000000087 Root 67 : 5.282734393273366 Change is -0.000000000000159 Root 68 : 5.325664035932023 Change is -0.000000000000068 Root 69 : 5.342385715612253 Change is -0.000000000000080 Root 70 : 5.483523702855236 Change is -0.000000000000078 Root 71 : 5.497186053144612 Change is -0.000000000000234 Root 72 : 5.532203214111314 Change is -0.000000000000103 Root 73 : 5.620806990480530 Change is -0.000000000001398 Root 74 : 5.638023644589007 Change is -0.000000000000194 Root 75 : 5.638830711532912 Change is -0.000000000001358 Root 76 : 5.667133682463505 Change is -0.000000000000100 Root 77 : 5.673955397729840 Change is -0.000000000000091 Root 78 : 5.739325518522926 Change is -0.000000000000065 Root 79 : 5.751893481803347 Change is -0.000000000000085 Root 80 : 5.763152290829574 Change is -0.000000000000088 Root 81 : 5.785709452203703 Change is -0.000000000000220 Root 82 : 5.790985490527763 Change is -0.000000000000083 Root 83 : 5.877650989108619 Change is -0.000000000091054 Root 84 : 5.890179045155841 Change is -0.000000000001687 Root 85 : 5.942656796307089 Change is -0.000000000000355 Root 86 : 5.950936218607073 Change is -0.000000000000085 Root 87 : 6.024200952133762 Change is -0.000000000000147 Root 88 : 6.025133619010568 Change is -0.000000000000116 Root 89 : 6.033354976620115 Change is -0.000000000000452 Root 90 : 6.065643353462492 Change is -0.000000000022401 Root 91 : 6.071852350138560 Change is -0.000000000002329 Root 92 : 6.107183889924051 Change is -0.000000000011336 Root 93 : 6.127041535815776 Change is -0.000000000000838 Root 94 : 6.130417190937268 Change is -0.000000000000576 Root 95 : 6.157081603393105 Change is -0.000000000000141 Root 96 : 6.159465482977871 Change is -0.000000000000160 Root 97 : 6.199331618927264 Change is -0.000000000000142 Root 98 : 6.219584309713754 Change is -0.000000000000050 Root 99 : 6.278337792435759 Change is -0.000000000005282 Root 100 : 6.297193666137173 Change is -0.000000000036152 Iteration 11 Dimension 734 NMult 7068 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001001271398 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000024994 Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000009952 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000142339 Root 24 not converged, maximum delta is 0.000001000021203 Root 25 not converged, maximum delta is 0.000001000169325 Root 26 not converged, maximum delta is 0.000001000065259 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000001925 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000040319 Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000028880 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000018975 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000203783 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000013745 Root 78 not converged, maximum delta is 0.000001000071708 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000053188 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001007697475 Root 84 has converged. Root 85 not converged, maximum delta is 0.000001000258694 Root 86 not converged, maximum delta is 0.000001003028765 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001007530768 Root 91 not converged, maximum delta is 0.000001000134391 Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001001158574 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001003439851 Root 100 not converged, maximum delta is 0.000001938957812 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438935 Change is -0.000000000000176 Root 2 : 0.879666641306999 Change is 0.000000000000059 Root 3 : 1.262067395218433 Change is -0.000000000000094 Root 4 : 1.278512338761513 Change is -0.000000000000055 Root 5 : 1.569823465757805 Change is -0.000000000000255 Root 6 : 2.397375241215405 Change is -0.000000000000187 Root 7 : 2.403170648689371 Change is 0.000000000000295 Root 8 : 2.459710147095351 Change is -0.000000000000343 Root 9 : 2.608493175101978 Change is 0.000000000000045 Root 10 : 2.623556267384632 Change is -0.000000000000089 Root 11 : 2.633418801103738 Change is -0.000000000000048 Root 12 : 2.633927845500885 Change is -0.000000000000075 Root 13 : 2.637215966222751 Change is 0.000000000000086 Root 14 : 2.958271941738249 Change is -0.000000000000181 Root 15 : 2.960623558000695 Change is -0.000000000000190 Root 16 : 3.073883791263528 Change is 0.000000000000214 Root 17 : 3.251797783348691 Change is 0.000000000000119 Root 18 : 3.252149561932568 Change is -0.000000000000036 Root 19 : 3.255018631369524 Change is -0.000000000000131 Root 20 : 3.273130179419182 Change is -0.000000000000151 Root 21 : 3.438756965082735 Change is 0.000000000000106 Root 22 : 3.589299491599262 Change is -0.000000000000002 Root 23 : 3.681235206644349 Change is 0.000000000000006 Root 24 : 3.710340585086303 Change is -0.000000000000205 Root 25 : 3.721139930636978 Change is -0.000000000000103 Root 26 : 3.766371687909549 Change is 0.000000000000032 Root 27 : 3.871945556366057 Change is -0.000000000000097 Root 28 : 4.032223870282376 Change is -0.000000000000131 Root 29 : 4.034585342273620 Change is -0.000000000000174 Root 30 : 4.070860264908355 Change is -0.000000000000298 Root 31 : 4.128345307863485 Change is -0.000000000000171 Root 32 : 4.232456782386122 Change is -0.000000000001111 Root 33 : 4.248704941936270 Change is -0.000000000000146 Root 34 : 4.263755326761228 Change is -0.000000000000806 Root 35 : 4.267283000051953 Change is -0.000000000000121 Root 36 : 4.289231550723782 Change is -0.000000000000094 Root 37 : 4.405490772640623 Change is -0.000000000000074 Root 38 : 4.410872263765632 Change is -0.000000000000078 Root 39 : 4.445526417291461 Change is -0.000000000000057 Root 40 : 4.452597458295089 Change is -0.000000000000040 Root 41 : 4.458655852155496 Change is -0.000000000000101 Root 42 : 4.460080490552664 Change is -0.000000000000076 Root 43 : 4.583445369501938 Change is -0.000000000000057 Root 44 : 4.584109276511962 Change is -0.000000000000038 Root 45 : 4.585808618684228 Change is -0.000000000000087 Root 46 : 4.665285003693282 Change is -0.000000000000007 Root 47 : 4.709828455421846 Change is -0.000000000000090 Root 48 : 4.740061714184100 Change is -0.000000000000026 Root 49 : 4.748756711334619 Change is -0.000000000000053 Root 50 : 4.753079741121641 Change is 0.000000000000013 Root 51 : 4.757651993865648 Change is 0.000000000000014 Root 52 : 4.769405185999657 Change is -0.000000000000048 Root 53 : 4.879728777636699 Change is -0.000000000000073 Root 54 : 4.902335537523284 Change is -0.000000000000022 Root 55 : 4.911685567172687 Change is -0.000000000000008 Root 56 : 4.934773813415751 Change is 0.000000000000004 Root 57 : 4.963679596059747 Change is -0.000000000000013 Root 58 : 5.013685934616552 Change is -0.000000000000080 Root 59 : 5.017720537888182 Change is -0.000000000000056 Root 60 : 5.027910550032837 Change is -0.000000000000024 Root 61 : 5.062451436019824 Change is -0.000000000000110 Root 62 : 5.068581364973041 Change is -0.000000000000108 Root 63 : 5.076537217244478 Change is -0.000000000000006 Root 64 : 5.189708356690097 Change is -0.000000000000100 Root 65 : 5.233433756846871 Change is -0.000000000000056 Root 66 : 5.263467944264298 Change is -0.000000000000100 Root 67 : 5.282734393273278 Change is -0.000000000000089 Root 68 : 5.325664035932021 Change is -0.000000000000003 Root 69 : 5.342385715612216 Change is -0.000000000000037 Root 70 : 5.483523702855182 Change is -0.000000000000054 Root 71 : 5.497186053144422 Change is -0.000000000000189 Root 72 : 5.532203214110910 Change is -0.000000000000403 Root 73 : 5.620806990479990 Change is -0.000000000000539 Root 74 : 5.638023644588934 Change is -0.000000000000073 Root 75 : 5.638830711531826 Change is -0.000000000001087 Root 76 : 5.667133682463457 Change is -0.000000000000048 Root 77 : 5.673955397729849 Change is 0.000000000000010 Root 78 : 5.739325518522872 Change is -0.000000000000054 Root 79 : 5.751893481803314 Change is -0.000000000000033 Root 80 : 5.763152290829566 Change is -0.000000000000009 Root 81 : 5.785709452203458 Change is -0.000000000000245 Root 82 : 5.790985490527723 Change is -0.000000000000040 Root 83 : 5.877650989075456 Change is -0.000000000033163 Root 84 : 5.890179045151830 Change is -0.000000000004010 Root 85 : 5.942656796306854 Change is -0.000000000000235 Root 86 : 5.950936218606926 Change is -0.000000000000147 Root 87 : 6.024200952132456 Change is -0.000000000001306 Root 88 : 6.025133619010485 Change is -0.000000000000082 Root 89 : 6.033354976619947 Change is -0.000000000000168 Root 90 : 6.065643353450405 Change is -0.000000000012087 Root 91 : 6.071852350137462 Change is -0.000000000001098 Root 92 : 6.107183889920037 Change is -0.000000000004013 Root 93 : 6.127041535815414 Change is -0.000000000000363 Root 94 : 6.130417190936884 Change is -0.000000000000384 Root 95 : 6.157081603393045 Change is -0.000000000000060 Root 96 : 6.159465482977781 Change is -0.000000000000090 Root 97 : 6.199331618927189 Change is -0.000000000000075 Root 98 : 6.219584309713635 Change is -0.000000000000119 Root 99 : 6.278337792431549 Change is -0.000000000004210 Root 100 : 6.297193666110234 Change is -0.000000000026940 Iteration 12 Dimension 757 NMult 7091 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 0.000001005830271 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000114627 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001003483886 Root 26 not converged, maximum delta is 0.000001000533874 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001846192 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000602466 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000019734 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000182981 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000095404 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000063310 Root 84 not converged, maximum delta is 0.000001002753920 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000055754 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000069169 Root 92 not converged, maximum delta is 0.000001000291968 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000242729 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000368342 Root 100 not converged, maximum delta is 0.000001921084106 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438663 Change is -0.000000000000272 Root 2 : 0.879666641306877 Change is -0.000000000000123 Root 3 : 1.262067395218372 Change is -0.000000000000060 Root 4 : 1.278512338761578 Change is 0.000000000000065 Root 5 : 1.569823465757691 Change is -0.000000000000114 Root 6 : 2.397375241215238 Change is -0.000000000000167 Root 7 : 2.403170648689499 Change is 0.000000000000127 Root 8 : 2.459710147095105 Change is -0.000000000000245 Root 9 : 2.608493175101791 Change is -0.000000000000188 Root 10 : 2.623556267384759 Change is 0.000000000000127 Root 11 : 2.633418801103887 Change is 0.000000000000149 Root 12 : 2.633927845500963 Change is 0.000000000000079 Root 13 : 2.637215966222730 Change is -0.000000000000022 Root 14 : 2.958271941738348 Change is 0.000000000000099 Root 15 : 2.960623558000606 Change is -0.000000000000089 Root 16 : 3.073883791263283 Change is -0.000000000000245 Root 17 : 3.251797783348601 Change is -0.000000000000090 Root 18 : 3.252149561932488 Change is -0.000000000000080 Root 19 : 3.255018631369499 Change is -0.000000000000025 Root 20 : 3.273130179419128 Change is -0.000000000000054 Root 21 : 3.438756965082604 Change is -0.000000000000131 Root 22 : 3.589299491599468 Change is 0.000000000000206 Root 23 : 3.681235206644113 Change is -0.000000000000236 Root 24 : 3.710340585086095 Change is -0.000000000000208 Root 25 : 3.721139930636286 Change is -0.000000000000692 Root 26 : 3.766371687909438 Change is -0.000000000000111 Root 27 : 3.871945556366021 Change is -0.000000000000035 Root 28 : 4.032223870282341 Change is -0.000000000000035 Root 29 : 4.034585342273669 Change is 0.000000000000048 Root 30 : 4.070860264908299 Change is -0.000000000000057 Root 31 : 4.128345307863432 Change is -0.000000000000054 Root 32 : 4.232456782386087 Change is -0.000000000000035 Root 33 : 4.248704941936268 Change is -0.000000000000003 Root 34 : 4.263755326761126 Change is -0.000000000000101 Root 35 : 4.267283000051960 Change is 0.000000000000007 Root 36 : 4.289231550723733 Change is -0.000000000000049 Root 37 : 4.405490772640603 Change is -0.000000000000020 Root 38 : 4.410872263765731 Change is 0.000000000000100 Root 39 : 4.445526417291362 Change is -0.000000000000099 Root 40 : 4.452597458294998 Change is -0.000000000000091 Root 41 : 4.458655852155564 Change is 0.000000000000069 Root 42 : 4.460080490552632 Change is -0.000000000000032 Root 43 : 4.583445369501768 Change is -0.000000000000169 Root 44 : 4.584109276511907 Change is -0.000000000000056 Root 45 : 4.585808618684244 Change is 0.000000000000017 Root 46 : 4.665285003692895 Change is -0.000000000000387 Root 47 : 4.709828455421810 Change is -0.000000000000037 Root 48 : 4.740061714184080 Change is -0.000000000000021 Root 49 : 4.748756711334601 Change is -0.000000000000017 Root 50 : 4.753079741120703 Change is -0.000000000000938 Root 51 : 4.757651993865603 Change is -0.000000000000045 Root 52 : 4.769405185999674 Change is 0.000000000000017 Root 53 : 4.879728777636640 Change is -0.000000000000059 Root 54 : 4.902335537523187 Change is -0.000000000000097 Root 55 : 4.911685567172653 Change is -0.000000000000034 Root 56 : 4.934773813415713 Change is -0.000000000000038 Root 57 : 4.963679596059660 Change is -0.000000000000088 Root 58 : 5.013685934616603 Change is 0.000000000000051 Root 59 : 5.017720537888207 Change is 0.000000000000025 Root 60 : 5.027910550032754 Change is -0.000000000000084 Root 61 : 5.062451436019833 Change is 0.000000000000008 Root 62 : 5.068581364972997 Change is -0.000000000000045 Root 63 : 5.076537217244454 Change is -0.000000000000025 Root 64 : 5.189708356690105 Change is 0.000000000000008 Root 65 : 5.233433756846879 Change is 0.000000000000008 Root 66 : 5.263467944264271 Change is -0.000000000000027 Root 67 : 5.282734393273263 Change is -0.000000000000014 Root 68 : 5.325664035931982 Change is -0.000000000000039 Root 69 : 5.342385715612208 Change is -0.000000000000008 Root 70 : 5.483523702855188 Change is 0.000000000000007 Root 71 : 5.497186053144322 Change is -0.000000000000100 Root 72 : 5.532203214110869 Change is -0.000000000000042 Root 73 : 5.620806990479917 Change is -0.000000000000073 Root 74 : 5.638023644588904 Change is -0.000000000000029 Root 75 : 5.638830711531711 Change is -0.000000000000115 Root 76 : 5.667133682463500 Change is 0.000000000000042 Root 77 : 5.673955397729159 Change is -0.000000000000690 Root 78 : 5.739325518522559 Change is -0.000000000000313 Root 79 : 5.751893481803332 Change is 0.000000000000018 Root 80 : 5.763152290829241 Change is -0.000000000000325 Root 81 : 5.785709452203513 Change is 0.000000000000054 Root 82 : 5.790985490527683 Change is -0.000000000000041 Root 83 : 5.877650989068940 Change is -0.000000000006516 Root 84 : 5.890179045145682 Change is -0.000000000006149 Root 85 : 5.942656796306780 Change is -0.000000000000074 Root 86 : 5.950936218606888 Change is -0.000000000000039 Root 87 : 6.024200952132432 Change is -0.000000000000024 Root 88 : 6.025133619010509 Change is 0.000000000000024 Root 89 : 6.033354976619921 Change is -0.000000000000026 Root 90 : 6.065643353443781 Change is -0.000000000006624 Root 91 : 6.071852350137117 Change is -0.000000000000344 Root 92 : 6.107183889919764 Change is -0.000000000000273 Root 93 : 6.127041535814885 Change is -0.000000000000529 Root 94 : 6.130417190935360 Change is -0.000000000001523 Root 95 : 6.157081603393054 Change is 0.000000000000009 Root 96 : 6.159465482977790 Change is 0.000000000000009 Root 97 : 6.199331618927129 Change is -0.000000000000060 Root 98 : 6.219584309713638 Change is 0.000000000000002 Root 99 : 6.278337792429862 Change is -0.000000000001687 Root 100 : 6.297193666086371 Change is -0.000000000023862 Iteration 13 Dimension 772 NMult 7106 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. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.000001000059811 Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000115941 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000021154 Root 28 not converged, maximum delta is 0.000001000046639 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001844298 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000152989 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000017458 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000356817 Root 66 not converged, maximum delta is 0.000001000001372 Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000007302 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000067662 Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000402902 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000063343 Root 84 not converged, maximum delta is 0.000001003416679 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000144615 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000005522 Root 90 not converged, maximum delta is 0.000001000919583 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001003593941 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000275880 Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000124005 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001958735430 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438873 Change is 0.000000000000210 Root 2 : 0.879666641306547 Change is -0.000000000000329 Root 3 : 1.262067395217904 Change is -0.000000000000469 Root 4 : 1.278512338761191 Change is -0.000000000000387 Root 5 : 1.569823465758077 Change is 0.000000000000387 Root 6 : 2.397375241215041 Change is -0.000000000000197 Root 7 : 2.403170648689346 Change is -0.000000000000152 Root 8 : 2.459710147095223 Change is 0.000000000000117 Root 9 : 2.608493175101609 Change is -0.000000000000182 Root 10 : 2.623556267384531 Change is -0.000000000000228 Root 11 : 2.633418801103554 Change is -0.000000000000333 Root 12 : 2.633927845500645 Change is -0.000000000000319 Root 13 : 2.637215966222627 Change is -0.000000000000103 Root 14 : 2.958271941738167 Change is -0.000000000000181 Root 15 : 2.960623558000504 Change is -0.000000000000103 Root 16 : 3.073883791263037 Change is -0.000000000000246 Root 17 : 3.251797783348422 Change is -0.000000000000179 Root 18 : 3.252149561931967 Change is -0.000000000000521 Root 19 : 3.255018631369187 Change is -0.000000000000312 Root 20 : 3.273130179419029 Change is -0.000000000000099 Root 21 : 3.438756965082641 Change is 0.000000000000037 Root 22 : 3.589299491599317 Change is -0.000000000000151 Root 23 : 3.681235206643999 Change is -0.000000000000114 Root 24 : 3.710340585085893 Change is -0.000000000000202 Root 25 : 3.721139930635843 Change is -0.000000000000443 Root 26 : 3.766371687909347 Change is -0.000000000000091 Root 27 : 3.871945556366069 Change is 0.000000000000048 Root 28 : 4.032223870282235 Change is -0.000000000000105 Root 29 : 4.034585342273576 Change is -0.000000000000093 Root 30 : 4.070860264908089 Change is -0.000000000000210 Root 31 : 4.128345307863276 Change is -0.000000000000156 Root 32 : 4.232456782385967 Change is -0.000000000000120 Root 33 : 4.248704941936127 Change is -0.000000000000140 Root 34 : 4.263755326761071 Change is -0.000000000000055 Root 35 : 4.267283000051739 Change is -0.000000000000221 Root 36 : 4.289231550723589 Change is -0.000000000000144 Root 37 : 4.405490772639405 Change is -0.000000000001198 Root 38 : 4.410872263765560 Change is -0.000000000000171 Root 39 : 4.445526417291285 Change is -0.000000000000077 Root 40 : 4.452597458294861 Change is -0.000000000000138 Root 41 : 4.458655852155488 Change is -0.000000000000077 Root 42 : 4.460080490552522 Change is -0.000000000000110 Root 43 : 4.583445369501637 Change is -0.000000000000131 Root 44 : 4.584109276511867 Change is -0.000000000000041 Root 45 : 4.585808618684123 Change is -0.000000000000122 Root 46 : 4.665285003692742 Change is -0.000000000000153 Root 47 : 4.709828455421703 Change is -0.000000000000106 Root 48 : 4.740061714183947 Change is -0.000000000000132 Root 49 : 4.748756711334445 Change is -0.000000000000157 Root 50 : 4.753079741120550 Change is -0.000000000000153 Root 51 : 4.757651993865506 Change is -0.000000000000097 Root 52 : 4.769405185999546 Change is -0.000000000000128 Root 53 : 4.879728777636586 Change is -0.000000000000054 Root 54 : 4.902335537523046 Change is -0.000000000000141 Root 55 : 4.911685567172538 Change is -0.000000000000115 Root 56 : 4.934773813415596 Change is -0.000000000000117 Root 57 : 4.963679596059526 Change is -0.000000000000134 Root 58 : 5.013685934616439 Change is -0.000000000000164 Root 59 : 5.017720537888018 Change is -0.000000000000188 Root 60 : 5.027910550032676 Change is -0.000000000000078 Root 61 : 5.062451436019702 Change is -0.000000000000130 Root 62 : 5.068581364972897 Change is -0.000000000000100 Root 63 : 5.076537217244294 Change is -0.000000000000159 Root 64 : 5.189708356689962 Change is -0.000000000000143 Root 65 : 5.233433756846783 Change is -0.000000000000096 Root 66 : 5.263467944264211 Change is -0.000000000000060 Root 67 : 5.282734393273152 Change is -0.000000000000111 Root 68 : 5.325664035931906 Change is -0.000000000000076 Root 69 : 5.342385715612078 Change is -0.000000000000129 Root 70 : 5.483523702854335 Change is -0.000000000000854 Root 71 : 5.497186053144183 Change is -0.000000000000140 Root 72 : 5.532203214110755 Change is -0.000000000000114 Root 73 : 5.620806990479782 Change is -0.000000000000135 Root 74 : 5.638023644588873 Change is -0.000000000000032 Root 75 : 5.638830711531615 Change is -0.000000000000097 Root 76 : 5.667133682463366 Change is -0.000000000000133 Root 77 : 5.673955397728871 Change is -0.000000000000288 Root 78 : 5.739325518522429 Change is -0.000000000000129 Root 79 : 5.751893481803200 Change is -0.000000000000132 Root 80 : 5.763152290828877 Change is -0.000000000000364 Root 81 : 5.785709452203346 Change is -0.000000000000166 Root 82 : 5.790985490527549 Change is -0.000000000000133 Root 83 : 5.877650989067746 Change is -0.000000000001193 Root 84 : 5.890179045135273 Change is -0.000000000010408 Root 85 : 5.942656796306639 Change is -0.000000000000141 Root 86 : 5.950936218606633 Change is -0.000000000000255 Root 87 : 6.024200952132251 Change is -0.000000000000181 Root 88 : 6.025133619010302 Change is -0.000000000000207 Root 89 : 6.033354976619802 Change is -0.000000000000119 Root 90 : 6.065643353443402 Change is -0.000000000000379 Root 91 : 6.071852350136624 Change is -0.000000000000492 Root 92 : 6.107183889918421 Change is -0.000000000001343 Root 93 : 6.127041535814710 Change is -0.000000000000174 Root 94 : 6.130417190934851 Change is -0.000000000000510 Root 95 : 6.157081603392966 Change is -0.000000000000088 Root 96 : 6.159465482977658 Change is -0.000000000000132 Root 97 : 6.199331618927041 Change is -0.000000000000088 Root 98 : 6.219584309713476 Change is -0.000000000000162 Root 99 : 6.278337792429216 Change is -0.000000000000646 Root 100 : 6.297193666063906 Change is -0.000000000022465 Iteration 14 Dimension 792 NMult 7126 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 not converged, maximum delta is 0.000001000024751 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000038241 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000046631 Root 29 not converged, maximum delta is 0.000001000062045 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000014096 Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000032804 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000050250 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000010315 Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000064481 Root 69 not converged, maximum delta is 0.000001000069076 Root 70 not converged, maximum delta is 0.000001000057794 Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000120997 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000058581 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001010557187 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000057538 Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001008113775 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000002293384037 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438903 Change is 0.000000000000030 Root 2 : 0.879666641306788 Change is 0.000000000000241 Root 3 : 1.262067395217942 Change is 0.000000000000038 Root 4 : 1.278512338761662 Change is 0.000000000000471 Root 5 : 1.569823465757523 Change is -0.000000000000555 Root 6 : 2.397375241214967 Change is -0.000000000000074 Root 7 : 2.403170648689243 Change is -0.000000000000103 Root 8 : 2.459710147095052 Change is -0.000000000000171 Root 9 : 2.608493175101684 Change is 0.000000000000075 Root 10 : 2.623556267384414 Change is -0.000000000000116 Root 11 : 2.633418801103481 Change is -0.000000000000073 Root 12 : 2.633927845500617 Change is -0.000000000000027 Root 13 : 2.637215966222372 Change is -0.000000000000255 Root 14 : 2.958271941738025 Change is -0.000000000000142 Root 15 : 2.960623558000653 Change is 0.000000000000150 Root 16 : 3.073883791263052 Change is 0.000000000000015 Root 17 : 3.251797783348334 Change is -0.000000000000087 Root 18 : 3.252149561931748 Change is -0.000000000000218 Root 19 : 3.255018631369397 Change is 0.000000000000210 Root 20 : 3.273130179419016 Change is -0.000000000000013 Root 21 : 3.438756965082334 Change is -0.000000000000307 Root 22 : 3.589299491599147 Change is -0.000000000000170 Root 23 : 3.681235206644114 Change is 0.000000000000115 Root 24 : 3.710340585085950 Change is 0.000000000000057 Root 25 : 3.721139930635857 Change is 0.000000000000014 Root 26 : 3.766371687909394 Change is 0.000000000000047 Root 27 : 3.871945556365901 Change is -0.000000000000168 Root 28 : 4.032223870281944 Change is -0.000000000000292 Root 29 : 4.034585342273524 Change is -0.000000000000051 Root 30 : 4.070860264908092 Change is 0.000000000000002 Root 31 : 4.128345307863380 Change is 0.000000000000105 Root 32 : 4.232456782386054 Change is 0.000000000000087 Root 33 : 4.248704941936158 Change is 0.000000000000030 Root 34 : 4.263755326761038 Change is -0.000000000000033 Root 35 : 4.267283000051848 Change is 0.000000000000110 Root 36 : 4.289231550723656 Change is 0.000000000000066 Root 37 : 4.405490772639471 Change is 0.000000000000066 Root 38 : 4.410872263765546 Change is -0.000000000000014 Root 39 : 4.445526417291339 Change is 0.000000000000054 Root 40 : 4.452597458294944 Change is 0.000000000000084 Root 41 : 4.458655852155457 Change is -0.000000000000031 Root 42 : 4.460080490552513 Change is -0.000000000000009 Root 43 : 4.583445369501677 Change is 0.000000000000041 Root 44 : 4.584109276511862 Change is -0.000000000000005 Root 45 : 4.585808618684150 Change is 0.000000000000028 Root 46 : 4.665285003692826 Change is 0.000000000000085 Root 47 : 4.709828455421365 Change is -0.000000000000339 Root 48 : 4.740061714183947 Change is -0.000000000000001 Root 49 : 4.748756711334500 Change is 0.000000000000055 Root 50 : 4.753079741120647 Change is 0.000000000000097 Root 51 : 4.757651993865553 Change is 0.000000000000047 Root 52 : 4.769405185999548 Change is 0.000000000000002 Root 53 : 4.879728777636545 Change is -0.000000000000042 Root 54 : 4.902335537523074 Change is 0.000000000000029 Root 55 : 4.911685567172588 Change is 0.000000000000051 Root 56 : 4.934773813415593 Change is -0.000000000000004 Root 57 : 4.963679596059247 Change is -0.000000000000279 Root 58 : 5.013685934616397 Change is -0.000000000000042 Root 59 : 5.017720537888001 Change is -0.000000000000017 Root 60 : 5.027910550032663 Change is -0.000000000000012 Root 61 : 5.062451436019762 Change is 0.000000000000059 Root 62 : 5.068581364972899 Change is 0.000000000000002 Root 63 : 5.076537217244342 Change is 0.000000000000048 Root 64 : 5.189708356689953 Change is -0.000000000000009 Root 65 : 5.233433756846318 Change is -0.000000000000465 Root 66 : 5.263467944263448 Change is -0.000000000000763 Root 67 : 5.282734393273156 Change is 0.000000000000003 Root 68 : 5.325664035931882 Change is -0.000000000000024 Root 69 : 5.342385715611994 Change is -0.000000000000085 Root 70 : 5.483523702854153 Change is -0.000000000000181 Root 71 : 5.497186053144172 Change is -0.000000000000011 Root 72 : 5.532203214110758 Change is 0.000000000000003 Root 73 : 5.620806990479511 Change is -0.000000000000271 Root 74 : 5.638023644588761 Change is -0.000000000000111 Root 75 : 5.638830711530662 Change is -0.000000000000952 Root 76 : 5.667133682463290 Change is -0.000000000000076 Root 77 : 5.673955397728681 Change is -0.000000000000190 Root 78 : 5.739325518522411 Change is -0.000000000000019 Root 79 : 5.751893481803237 Change is 0.000000000000038 Root 80 : 5.763152290828913 Change is 0.000000000000036 Root 81 : 5.785709452203323 Change is -0.000000000000023 Root 82 : 5.790985490527534 Change is -0.000000000000015 Root 83 : 5.877650989034849 Change is -0.000000000032898 Root 84 : 5.890179045116948 Change is -0.000000000018325 Root 85 : 5.942656796306571 Change is -0.000000000000067 Root 86 : 5.950936218606490 Change is -0.000000000000144 Root 87 : 6.024200952132211 Change is -0.000000000000040 Root 88 : 6.025133619010372 Change is 0.000000000000069 Root 89 : 6.033354976619429 Change is -0.000000000000373 Root 90 : 6.065643353440382 Change is -0.000000000003020 Root 91 : 6.071852350136351 Change is -0.000000000000274 Root 92 : 6.107183889918184 Change is -0.000000000000237 Root 93 : 6.127041535814122 Change is -0.000000000000588 Root 94 : 6.130417190933634 Change is -0.000000000001217 Root 95 : 6.157081603392826 Change is -0.000000000000139 Root 96 : 6.159465482977119 Change is -0.000000000000539 Root 97 : 6.199331618926890 Change is -0.000000000000151 Root 98 : 6.219584309713416 Change is -0.000000000000060 Root 99 : 6.278337792429171 Change is -0.000000000000045 Root 100 : 6.297193666039914 Change is -0.000000000023992 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 117 NMult 7243 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195806141 Root 2 : 0.879666808625173 Root 3 : 1.262067549040975 Root 4 : 1.278512485341375 Root 5 : 1.569823625988104 Root 6 : 2.397375399129345 Root 7 : 2.403170789533475 Root 8 : 2.459710298009404 Root 9 : 2.608493339496003 Root 10 : 2.623556434938548 Root 11 : 2.633418945156945 Root 12 : 2.633927979346759 Root 13 : 2.637216112289279 Root 14 : 2.958272083646650 Root 15 : 2.960623698031123 Root 16 : 3.073883948027429 Root 17 : 3.251797911495576 Root 18 : 3.252149696477455 Root 19 : 3.255018761304269 Root 20 : 3.273130338254926 Root 21 : 3.438757118728528 Root 22 : 3.589299635391930 Root 23 : 3.681235363799163 Root 24 : 3.710340738871760 Root 25 : 3.721140076814876 Root 26 : 3.766371837184203 Root 27 : 3.871945715761586 Root 28 : 4.032224019730069 Root 29 : 4.034585482243418 Root 30 : 4.070860414793640 Root 31 : 4.128345454855106 Root 32 : 4.232456948624699 Root 33 : 4.248705098925901 Root 34 : 4.263755467040158 Root 35 : 4.267283140467017 Root 36 : 4.289231708129355 Root 37 : 4.405490949198578 Root 38 : 4.410872429759529 Root 39 : 4.445526562159659 Root 40 : 4.452597590662026 Root 41 : 4.458655968932245 Root 42 : 4.460080652170373 Root 43 : 4.583445507335456 Root 44 : 4.584109405175543 Root 45 : 4.585808732197119 Root 46 : 4.665285150568891 Root 47 : 4.709828610591815 Root 48 : 4.740061877792180 Root 49 : 4.748756859647341 Root 50 : 4.753079893909310 Root 51 : 4.757652153383879 Root 52 : 4.769405335135588 Root 53 : 4.879728907143204 Root 54 : 4.902335688067995 Root 55 : 4.911685713765512 Root 56 : 4.934773976244172 Root 57 : 4.963679752290458 Root 58 : 5.013686078435175 Root 59 : 5.017720685635928 Root 60 : 5.027910706779009 Root 61 : 5.062451582348760 Root 62 : 5.068581506666882 Root 63 : 5.076537375581441 Root 64 : 5.189708508773103 Root 65 : 5.233433903332726 Root 66 : 5.263468087269004 Root 67 : 5.282734532970322 Root 68 : 5.325664184235444 Root 69 : 5.342385868653073 Root 70 : 5.483523871484739 Root 71 : 5.497186215691101 Root 72 : 5.532203366914640 Root 73 : 5.620807137699800 Root 74 : 5.638023797008267 Root 75 : 5.638830879094628 Root 76 : 5.667133829401069 Root 77 : 5.673955564482734 Root 78 : 5.739325682036658 Root 79 : 5.751893641180223 Root 80 : 5.763152460414003 Root 81 : 5.785709603954924 Root 82 : 5.790985637290694 Root 83 : 5.877651145432417 Root 84 : 5.890179192604204 Root 85 : 5.942656963169890 Root 86 : 5.950936377781696 Root 87 : 6.024201099191735 Root 88 : 6.025133746836705 Root 89 : 6.033355123861504 Root 90 : 6.065643504779525 Root 91 : 6.071852507435133 Root 92 : 6.107184049268766 Root 93 : 6.127041668535378 Root 94 : 6.130417330075801 Root 95 : 6.157081742588527 Root 96 : 6.159465625613488 Root 97 : 6.199331771189283 Root 98 : 6.219584453195042 Root 99 : 6.278337949360795 Root 100 : 6.297193795265801 Iteration 2 Dimension 217 NMult 7343 Root 1 not converged, maximum delta is 0.000001063432760 Root 2 not converged, maximum delta is 0.000001062340542 Root 3 not converged, maximum delta is 0.000001056951156 Root 4 not converged, maximum delta is 0.000001083158602 Root 5 not converged, maximum delta is 0.000001096260213 Root 6 not converged, maximum delta is 0.000001029014975 Root 7 not converged, maximum delta is 0.000001177589671 Root 8 not converged, maximum delta is 0.000001127498230 Root 9 not converged, maximum delta is 0.000001067742916 Root 10 not converged, maximum delta is 0.000001034403550 Root 11 not converged, maximum delta is 0.000007811892276 Root 12 not converged, maximum delta is 0.000008247765577 Root 13 not converged, maximum delta is 0.000001029411927 Root 14 not converged, maximum delta is 0.000001034244608 Root 15 not converged, maximum delta is 0.000001100072922 Root 16 not converged, maximum delta is 0.000001047936346 Root 17 not converged, maximum delta is 0.000002603520589 Root 18 not converged, maximum delta is 0.000002645099654 Root 19 not converged, maximum delta is 0.000002308110940 Root 20 not converged, maximum delta is 0.000001147676557 Root 21 not converged, maximum delta is 0.000001049459848 Root 22 not converged, maximum delta is 0.000001062229174 Root 23 not converged, maximum delta is 0.000001106484615 Root 24 not converged, maximum delta is 0.000001074232751 Root 25 not converged, maximum delta is 0.000001108838650 Root 26 not converged, maximum delta is 0.000001057850655 Root 27 not converged, maximum delta is 0.000001051002408 Root 28 not converged, maximum delta is 0.000001098630753 Root 29 not converged, maximum delta is 0.000001125025913 Root 30 not converged, maximum delta is 0.000001069302529 Root 31 not converged, maximum delta is 0.000001066286527 Root 32 not converged, maximum delta is 0.000001126584315 Root 33 not converged, maximum delta is 0.000001107419968 Root 34 not converged, maximum delta is 0.000001032761517 Root 35 not converged, maximum delta is 0.000001045923562 Root 36 not converged, maximum delta is 0.000001044936865 Root 37 not converged, maximum delta is 0.000001456690427 Root 38 not converged, maximum delta is 0.000001467780723 Root 39 not converged, maximum delta is 0.000022281933930 Root 40 not converged, maximum delta is 0.000001709513362 Root 41 not converged, maximum delta is 0.000002697657925 Root 42 not converged, maximum delta is 0.000003287019202 Root 43 not converged, maximum delta is 0.000011640851346 Root 44 not converged, maximum delta is 0.000012010781614 Root 45 not converged, maximum delta is 0.000003451022307 Root 46 not converged, maximum delta is 0.000001121719020 Root 47 not converged, maximum delta is 0.000001088995353 Root 48 not converged, maximum delta is 0.000001033363761 Root 49 not converged, maximum delta is 0.000001149215359 Root 50 not converged, maximum delta is 0.000001086105676 Root 51 not converged, maximum delta is 0.000001126661292 Root 52 not converged, maximum delta is 0.000001054389251 Root 53 not converged, maximum delta is 0.000001142645250 Root 54 not converged, maximum delta is 0.000001101474063 Root 55 not converged, maximum delta is 0.000001036127994 Root 56 not converged, maximum delta is 0.000001078578832 Root 57 not converged, maximum delta is 0.000001090463688 Root 58 not converged, maximum delta is 0.000002833241365 Root 59 not converged, maximum delta is 0.000002527502015 Root 60 not converged, maximum delta is 0.000001142351334 Root 61 not converged, maximum delta is 0.000001069869505 Root 62 not converged, maximum delta is 0.000001031723824 Root 63 not converged, maximum delta is 0.000001333931335 Root 64 not converged, maximum delta is 0.000001039459492 Root 65 not converged, maximum delta is 0.000001121843698 Root 66 not converged, maximum delta is 0.000001089183478 Root 67 not converged, maximum delta is 0.000001127424159 Root 68 not converged, maximum delta is 0.000001099915628 Root 69 not converged, maximum delta is 0.000001106965620 Root 70 not converged, maximum delta is 0.000001078306584 Root 71 not converged, maximum delta is 0.000001072244818 Root 72 not converged, maximum delta is 0.000001098721028 Root 73 not converged, maximum delta is 0.000001074180997 Root 74 not converged, maximum delta is 0.000001454619296 Root 75 not converged, maximum delta is 0.000001899179230 Root 76 not converged, maximum delta is 0.000001136465085 Root 77 not converged, maximum delta is 0.000001165630259 Root 78 not converged, maximum delta is 0.000001227245255 Root 79 not converged, maximum delta is 0.000001037540851 Root 80 not converged, maximum delta is 0.000002759764921 Root 81 not converged, maximum delta is 0.000001178511905 Root 82 not converged, maximum delta is 0.000002132773045 Root 83 not converged, maximum delta is 0.000006722470260 Root 84 not converged, maximum delta is 0.000001132863490 Root 85 not converged, maximum delta is 0.000002722296848 Root 86 not converged, maximum delta is 0.000001051152092 Root 87 not converged, maximum delta is 0.000002922542767 Root 88 not converged, maximum delta is 0.000001142865690 Root 89 not converged, maximum delta is 0.000001513246250 Root 90 not converged, maximum delta is 0.000003306900626 Root 91 not converged, maximum delta is 0.000006664996796 Root 92 not converged, maximum delta is 0.000017464036895 Root 93 not converged, maximum delta is 0.000001246508590 Root 94 not converged, maximum delta is 0.000001058177356 Root 95 not converged, maximum delta is 0.000001069276515 Root 96 not converged, maximum delta is 0.000001044938297 Root 97 not converged, maximum delta is 0.000001054020118 Root 98 not converged, maximum delta is 0.000001055985756 Root 99 not converged, maximum delta is 0.000001087308934 Root 100 not converged, maximum delta is 0.000001045832321 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036782144 Change is -0.000000159023996 Root 2 : 0.879666641715108 Change is -0.000000166910065 Root 3 : 1.262067395618729 Change is -0.000000153422245 Root 4 : 1.278512339200191 Change is -0.000000146141184 Root 5 : 1.569823466208542 Change is -0.000000159779562 Root 6 : 2.397375241581088 Change is -0.000000157548257 Root 7 : 2.403170649051109 Change is -0.000000140482366 Root 8 : 2.459710147688893 Change is -0.000000150320511 Root 9 : 2.608493175444137 Change is -0.000000164051867 Root 10 : 2.623556267761053 Change is -0.000000167177495 Root 11 : 2.633418801381360 Change is -0.000000143775585 Root 12 : 2.633927845729683 Change is -0.000000133617076 Root 13 : 2.637215966499175 Change is -0.000000145790104 Root 14 : 2.958271942001507 Change is -0.000000141645142 Root 15 : 2.960623558349064 Change is -0.000000139682059 Root 16 : 3.073883791647787 Change is -0.000000156379642 Root 17 : 3.251797783510491 Change is -0.000000127985085 Root 18 : 3.252149562165059 Change is -0.000000134312396 Root 19 : 3.255018631636422 Change is -0.000000129667846 Root 20 : 3.273130179762898 Change is -0.000000158492028 Root 21 : 3.438756965408380 Change is -0.000000153320148 Root 22 : 3.589299492187846 Change is -0.000000143204084 Root 23 : 3.681235207134546 Change is -0.000000156664617 Root 24 : 3.710340585545154 Change is -0.000000153326606 Root 25 : 3.721139931001024 Change is -0.000000145813852 Root 26 : 3.766371688349274 Change is -0.000000148834929 Root 27 : 3.871945556768106 Change is -0.000000158993479 Root 28 : 4.032223870620937 Change is -0.000000149109132 Root 29 : 4.034585342589992 Change is -0.000000139653425 Root 30 : 4.070860265423469 Change is -0.000000149370171 Root 31 : 4.128345308365790 Change is -0.000000146489316 Root 32 : 4.232456782930849 Change is -0.000000165693850 Root 33 : 4.248704942314131 Change is -0.000000156611771 Root 34 : 4.263755327003091 Change is -0.000000140037067 Root 35 : 4.267283000316533 Change is -0.000000140150484 Root 36 : 4.289231551096835 Change is -0.000000157032520 Root 37 : 4.405490773161364 Change is -0.000000176037214 Root 38 : 4.410872264149425 Change is -0.000000165610104 Root 39 : 4.445526432079665 Change is -0.000000130079995 Root 40 : 4.452597458593666 Change is -0.000000132068360 Root 41 : 4.458655852370680 Change is -0.000000116561565 Root 42 : 4.460080491002915 Change is -0.000000161167458 Root 43 : 4.583445369680725 Change is -0.000000137654730 Root 44 : 4.584109276712928 Change is -0.000000128462615 Root 45 : 4.585808618872743 Change is -0.000000113324376 Root 46 : 4.665285004123974 Change is -0.000000146444916 Root 47 : 4.709828455852429 Change is -0.000000154739387 Root 48 : 4.740061714579975 Change is -0.000000163212206 Root 49 : 4.748756711731078 Change is -0.000000147916263 Root 50 : 4.753079741546061 Change is -0.000000152363249 Root 51 : 4.757651994232780 Change is -0.000000159151099 Root 52 : 4.769405186456673 Change is -0.000000148678915 Root 53 : 4.879728778211819 Change is -0.000000128931385 Root 54 : 4.902335538179573 Change is -0.000000149888423 Root 55 : 4.911685567560507 Change is -0.000000146205004 Root 56 : 4.934773813868246 Change is -0.000000162375927 Root 57 : 4.963679596497974 Change is -0.000000155792484 Root 58 : 5.013685935014415 Change is -0.000000143420760 Root 59 : 5.017720538296711 Change is -0.000000147339217 Root 60 : 5.027910550400652 Change is -0.000000156378357 Root 61 : 5.062451436318726 Change is -0.000000146030033 Root 62 : 5.068581365271061 Change is -0.000000141395822 Root 63 : 5.076537217670348 Change is -0.000000157911092 Root 64 : 5.189708357070471 Change is -0.000000151702633 Root 65 : 5.233433757449509 Change is -0.000000145883217 Root 66 : 5.263467944705067 Change is -0.000000142563937 Root 67 : 5.282734393762230 Change is -0.000000139208091 Root 68 : 5.325664036338070 Change is -0.000000147897375 Root 69 : 5.342385716071093 Change is -0.000000152581980 Root 70 : 5.483523703293515 Change is -0.000000168191225 Root 71 : 5.497186053668968 Change is -0.000000162022133 Root 72 : 5.532203214534535 Change is -0.000000152380105 Root 73 : 5.620806990849617 Change is -0.000000146850183 Root 74 : 5.638023644930985 Change is -0.000000152077282 Root 75 : 5.638830712062016 Change is -0.000000167032612 Root 76 : 5.667133682894570 Change is -0.000000146506499 Root 77 : 5.673955398145020 Change is -0.000000166337713 Root 78 : 5.739325519283920 Change is -0.000000162752738 Root 79 : 5.751893482186656 Change is -0.000000158993567 Root 80 : 5.763152292581873 Change is -0.000000167832129 Root 81 : 5.785709452710177 Change is -0.000000151244748 Root 82 : 5.790985491329016 Change is -0.000000145961678 Root 83 : 5.877651001448720 Change is -0.000000143983696 Root 84 : 5.890179045565659 Change is -0.000000147038546 Root 85 : 5.942656796966281 Change is -0.000000166203609 Root 86 : 5.950936219067186 Change is -0.000000158714510 Root 87 : 6.024200952666417 Change is -0.000000146525318 Root 88 : 6.025133619285334 Change is -0.000000127551371 Root 89 : 6.033354977041530 Change is -0.000000146819973 Root 90 : 6.065643355007280 Change is -0.000000149772245 Root 91 : 6.071852351348474 Change is -0.000000156086659 Root 92 : 6.107183966364443 Change is -0.000000082904323 Root 93 : 6.127041536249717 Change is -0.000000132285661 Root 94 : 6.130417191334566 Change is -0.000000138741234 Root 95 : 6.157081603691364 Change is -0.000000138897163 Root 96 : 6.159465483285688 Change is -0.000000142327800 Root 97 : 6.199331619312570 Change is -0.000000151876713 Root 98 : 6.219584310038657 Change is -0.000000143156385 Root 99 : 6.278337792905923 Change is -0.000000156454872 Root 100 : 6.297193666306705 Change is -0.000000128959096 Iteration 3 Dimension 317 NMult 7443 Root 1 not converged, maximum delta is 0.000001065170788 Root 2 not converged, maximum delta is 0.000001061280257 Root 3 not converged, maximum delta is 0.000001036183430 Root 4 not converged, maximum delta is 0.000001060034772 Root 5 not converged, maximum delta is 0.000001069202000 Root 6 not converged, maximum delta is 0.000001029014873 Root 7 not converged, maximum delta is 0.000001158926931 Root 8 not converged, maximum delta is 0.000001080455076 Root 9 not converged, maximum delta is 0.000001051745592 Root 10 not converged, maximum delta is 0.000001034403572 Root 11 not converged, maximum delta is 0.000001025673865 Root 12 not converged, maximum delta is 0.000001037252084 Root 13 not converged, maximum delta is 0.000001030632342 Root 14 not converged, maximum delta is 0.000001034318438 Root 15 not converged, maximum delta is 0.000001037269201 Root 16 not converged, maximum delta is 0.000001044446038 Root 17 not converged, maximum delta is 0.000001029107050 Root 18 not converged, maximum delta is 0.000001032393355 Root 19 not converged, maximum delta is 0.000001025656459 Root 20 not converged, maximum delta is 0.000001027176481 Root 21 not converged, maximum delta is 0.000001031247249 Root 22 not converged, maximum delta is 0.000001075248880 Root 23 not converged, maximum delta is 0.000001058498205 Root 24 not converged, maximum delta is 0.000001034461815 Root 25 not converged, maximum delta is 0.000001051488920 Root 26 not converged, maximum delta is 0.000001056830336 Root 27 not converged, maximum delta is 0.000001051307442 Root 28 not converged, maximum delta is 0.000001036956786 Root 29 not converged, maximum delta is 0.000001054421036 Root 30 not converged, maximum delta is 0.000001039574064 Root 31 not converged, maximum delta is 0.000001064314640 Root 32 not converged, maximum delta is 0.000001083374510 Root 33 not converged, maximum delta is 0.000001043076911 Root 34 not converged, maximum delta is 0.000001023549568 Root 35 not converged, maximum delta is 0.000001044157841 Root 36 not converged, maximum delta is 0.000001037009563 Root 37 not converged, maximum delta is 0.000001063403873 Root 38 not converged, maximum delta is 0.000001050800367 Root 39 not converged, maximum delta is 0.000022015209871 Root 40 not converged, maximum delta is 0.000001054333423 Root 41 not converged, maximum delta is 0.000001026853996 Root 42 not converged, maximum delta is 0.000001152169997 Root 43 not converged, maximum delta is 0.000001022528574 Root 44 not converged, maximum delta is 0.000001026386318 Root 45 not converged, maximum delta is 0.000001030303324 Root 46 not converged, maximum delta is 0.000001037199649 Root 47 not converged, maximum delta is 0.000001059924473 Root 48 not converged, maximum delta is 0.000001034226756 Root 49 not converged, maximum delta is 0.000001039516521 Root 50 not converged, maximum delta is 0.000001088041836 Root 51 not converged, maximum delta is 0.000001085980839 Root 52 not converged, maximum delta is 0.000001049171357 Root 53 not converged, maximum delta is 0.000001049235405 Root 54 not converged, maximum delta is 0.000001092349761 Root 55 not converged, maximum delta is 0.000001036126314 Root 56 not converged, maximum delta is 0.000001039579250 Root 57 not converged, maximum delta is 0.000001033874222 Root 58 not converged, maximum delta is 0.000001036032608 Root 59 not converged, maximum delta is 0.000001059482998 Root 60 not converged, maximum delta is 0.000001046904675 Root 61 not converged, maximum delta is 0.000001033933349 Root 62 not converged, maximum delta is 0.000001030568565 Root 63 not converged, maximum delta is 0.000001041736465 Root 64 not converged, maximum delta is 0.000001040721436 Root 65 not converged, maximum delta is 0.000001049946977 Root 66 not converged, maximum delta is 0.000001048700670 Root 67 not converged, maximum delta is 0.000001137778105 Root 68 not converged, maximum delta is 0.000001280458699 Root 69 not converged, maximum delta is 0.000001156886505 Root 70 not converged, maximum delta is 0.000001054128432 Root 71 not converged, maximum delta is 0.000001068848724 Root 72 not converged, maximum delta is 0.000001260816682 Root 73 not converged, maximum delta is 0.000001035665525 Root 74 not converged, maximum delta is 0.000001089352435 Root 75 not converged, maximum delta is 0.000001072549818 Root 76 not converged, maximum delta is 0.000001095285957 Root 77 not converged, maximum delta is 0.000001055270261 Root 78 not converged, maximum delta is 0.000001037284846 Root 79 not converged, maximum delta is 0.000001028375928 Root 80 not converged, maximum delta is 0.000001865219543 Root 81 not converged, maximum delta is 0.000001033766985 Root 82 not converged, maximum delta is 0.000001307390675 Root 83 not converged, maximum delta is 0.000006910390569 Root 84 not converged, maximum delta is 0.000001039780653 Root 85 not converged, maximum delta is 0.000001540218129 Root 86 not converged, maximum delta is 0.000001041519722 Root 87 not converged, maximum delta is 0.000002527689568 Root 88 not converged, maximum delta is 0.000001051684479 Root 89 not converged, maximum delta is 0.000001471135391 Root 90 not converged, maximum delta is 0.000003305543774 Root 91 not converged, maximum delta is 0.000003631111847 Root 92 not converged, maximum delta is 0.000017028110754 Root 93 not converged, maximum delta is 0.000001034042546 Root 94 not converged, maximum delta is 0.000001062707940 Root 95 not converged, maximum delta is 0.000001038709272 Root 96 not converged, maximum delta is 0.000001023134740 Root 97 not converged, maximum delta is 0.000001412209245 Root 98 not converged, maximum delta is 0.000001050176426 Root 99 not converged, maximum delta is 0.000001754666888 Root 100 not converged, maximum delta is 0.000001014721168 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448240 Change is -0.000000000333905 Root 2 : 0.879666641320853 Change is -0.000000000394255 Root 3 : 1.262067395231802 Change is -0.000000000386928 Root 4 : 1.278512338778140 Change is -0.000000000422051 Root 5 : 1.569823465772395 Change is -0.000000000436147 Root 6 : 2.397375241227187 Change is -0.000000000353901 Root 7 : 2.403170648703882 Change is -0.000000000347227 Root 8 : 2.459710147118238 Change is -0.000000000570655 Root 9 : 2.608493175113792 Change is -0.000000000330345 Root 10 : 2.623556267397777 Change is -0.000000000363275 Root 11 : 2.633418801113141 Change is -0.000000000268219 Root 12 : 2.633927845508443 Change is -0.000000000221241 Root 13 : 2.637215966234078 Change is -0.000000000265096 Root 14 : 2.958271941747798 Change is -0.000000000253709 Root 15 : 2.960623558016178 Change is -0.000000000332886 Root 16 : 3.073883791279718 Change is -0.000000000368069 Root 17 : 3.251797783354360 Change is -0.000000000156130 Root 18 : 3.252149561939335 Change is -0.000000000225724 Root 19 : 3.255018631377918 Change is -0.000000000258504 Root 20 : 3.273130179432890 Change is -0.000000000330009 Root 21 : 3.438756965094210 Change is -0.000000000314171 Root 22 : 3.589299491631282 Change is -0.000000000556564 Root 23 : 3.681235206664281 Change is -0.000000000470265 Root 24 : 3.710340585103859 Change is -0.000000000441295 Root 25 : 3.721139930649551 Change is -0.000000000351474 Root 26 : 3.766371687928729 Change is -0.000000000420545 Root 27 : 3.871945556384144 Change is -0.000000000383962 Root 28 : 4.032223870296466 Change is -0.000000000324471 Root 29 : 4.034585342288167 Change is -0.000000000301825 Root 30 : 4.070860264934035 Change is -0.000000000489433 Root 31 : 4.128345307892752 Change is -0.000000000473038 Root 32 : 4.232456782409050 Change is -0.000000000521799 Root 33 : 4.248704941955164 Change is -0.000000000358967 Root 34 : 4.263755326773823 Change is -0.000000000229268 Root 35 : 4.267283000064158 Change is -0.000000000252375 Root 36 : 4.289231550739586 Change is -0.000000000357249 Root 37 : 4.405490772660457 Change is -0.000000000500907 Root 38 : 4.410872263780954 Change is -0.000000000368472 Root 39 : 4.445526417530532 Change is -0.000000014549132 Root 40 : 4.452597458525731 Change is -0.000000000067935 Root 41 : 4.458655852167359 Change is -0.000000000203321 Root 42 : 4.460080490574672 Change is -0.000000000428244 Root 43 : 4.583445369508985 Change is -0.000000000171741 Root 44 : 4.584109276520123 Change is -0.000000000192805 Root 45 : 4.585808618693123 Change is -0.000000000179621 Root 46 : 4.665285003712848 Change is -0.000000000411127 Root 47 : 4.709828455441279 Change is -0.000000000411150 Root 48 : 4.740061714203131 Change is -0.000000000376844 Root 49 : 4.748756711354856 Change is -0.000000000376221 Root 50 : 4.753079741139338 Change is -0.000000000406723 Root 51 : 4.757651993885291 Change is -0.000000000347488 Root 52 : 4.769405186023659 Change is -0.000000000433013 Root 53 : 4.879728777672738 Change is -0.000000000539081 Root 54 : 4.902335537558423 Change is -0.000000000621150 Root 55 : 4.911685567192091 Change is -0.000000000368417 Root 56 : 4.934773813436332 Change is -0.000000000431913 Root 57 : 4.963679596083399 Change is -0.000000000414575 Root 58 : 5.013685934636856 Change is -0.000000000377559 Root 59 : 5.017720537907602 Change is -0.000000000389109 Root 60 : 5.027910550047231 Change is -0.000000000353421 Root 61 : 5.062451436033852 Change is -0.000000000284875 Root 62 : 5.068581364986549 Change is -0.000000000284511 Root 63 : 5.076537217262736 Change is -0.000000000407612 Root 64 : 5.189708356708229 Change is -0.000000000362242 Root 65 : 5.233433756878707 Change is -0.000000000570802 Root 66 : 5.263467944284381 Change is -0.000000000420686 Root 67 : 5.282734393299173 Change is -0.000000000463058 Root 68 : 5.325664035953363 Change is -0.000000000384707 Root 69 : 5.342385715641598 Change is -0.000000000429496 Root 70 : 5.483523702879222 Change is -0.000000000414292 Root 71 : 5.497186053171825 Change is -0.000000000497142 Root 72 : 5.532203214146264 Change is -0.000000000388271 Root 73 : 5.620806990533429 Change is -0.000000000316187 Root 74 : 5.638023644607745 Change is -0.000000000323239 Root 75 : 5.638830711575419 Change is -0.000000000486598 Root 76 : 5.667133682491958 Change is -0.000000000402612 Root 77 : 5.673955397749785 Change is -0.000000000395235 Root 78 : 5.739325518579180 Change is -0.000000000704740 Root 79 : 5.751893481826529 Change is -0.000000000360127 Root 80 : 5.763152290995438 Change is -0.000000001586435 Root 81 : 5.785709452260940 Change is -0.000000000449237 Root 82 : 5.790985490698485 Change is -0.000000000630531 Root 83 : 5.877650989647383 Change is -0.000000011801338 Root 84 : 5.890179045280889 Change is -0.000000000284769 Root 85 : 5.942656796848651 Change is -0.000000000117629 Root 86 : 5.950936218641104 Change is -0.000000000426083 Root 87 : 6.024200952177710 Change is -0.000000000488706 Root 88 : 6.025133619029008 Change is -0.000000000256326 Root 89 : 6.033354976678947 Change is -0.000000000362584 Root 90 : 6.065643353938695 Change is -0.000000001068586 Root 91 : 6.071852350839539 Change is -0.000000000508934 Root 92 : 6.107183890788558 Change is -0.000000075575885 Root 93 : 6.127041536106304 Change is -0.000000000143413 Root 94 : 6.130417190999616 Change is -0.000000000334951 Root 95 : 6.157081603410339 Change is -0.000000000281025 Root 96 : 6.159465483006492 Change is -0.000000000279196 Root 97 : 6.199331619003667 Change is -0.000000000308903 Root 98 : 6.219584309733672 Change is -0.000000000304985 Root 99 : 6.278337792818119 Change is -0.000000000087804 Root 100 : 6.297193666252750 Change is -0.000000000053955 Iteration 4 Dimension 417 NMult 7543 Root 1 not converged, maximum delta is 0.000001006721141 Root 2 not converged, maximum delta is 0.000001017192165 Root 3 not converged, maximum delta is 0.000001008411094 Root 4 not converged, maximum delta is 0.000001029541692 Root 5 not converged, maximum delta is 0.000001014337975 Root 6 not converged, maximum delta is 0.000001012409860 Root 7 not converged, maximum delta is 0.000001022716839 Root 8 not converged, maximum delta is 0.000001029118870 Root 9 not converged, maximum delta is 0.000001014665714 Root 10 not converged, maximum delta is 0.000001000138749 Root 11 not converged, maximum delta is 0.000001000278872 Root 12 has converged. Root 13 not converged, maximum delta is 0.000001013540667 Root 14 not converged, maximum delta is 0.000001004778434 Root 15 not converged, maximum delta is 0.000001010052691 Root 16 not converged, maximum delta is 0.000001000247609 Root 17 not converged, maximum delta is 0.000001000031286 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001004485327 Root 20 not converged, maximum delta is 0.000001000650326 Root 21 not converged, maximum delta is 0.000001016779967 Root 22 not converged, maximum delta is 0.000001013558295 Root 23 not converged, maximum delta is 0.000001009972262 Root 24 not converged, maximum delta is 0.000001000448848 Root 25 not converged, maximum delta is 0.000001008526656 Root 26 not converged, maximum delta is 0.000001011563115 Root 27 not converged, maximum delta is 0.000001001331182 Root 28 not converged, maximum delta is 0.000001010073905 Root 29 not converged, maximum delta is 0.000001012115925 Root 30 not converged, maximum delta is 0.000001008261975 Root 31 not converged, maximum delta is 0.000001000463293 Root 32 not converged, maximum delta is 0.000001003176635 Root 33 not converged, maximum delta is 0.000001019771495 Root 34 not converged, maximum delta is 0.000001007331711 Root 35 not converged, maximum delta is 0.000001003638596 Root 36 not converged, maximum delta is 0.000001006235356 Root 37 not converged, maximum delta is 0.000001009471026 Root 38 not converged, maximum delta is 0.000001012987761 Root 39 not converged, maximum delta is 0.000001029844935 Root 40 not converged, maximum delta is 0.000001025204800 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001013359642 Root 43 not converged, maximum delta is 0.000001000481340 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001017134240 Root 46 not converged, maximum delta is 0.000001018140083 Root 47 not converged, maximum delta is 0.000001016486460 Root 48 not converged, maximum delta is 0.000001018124305 Root 49 not converged, maximum delta is 0.000001020921009 Root 50 not converged, maximum delta is 0.000001006528592 Root 51 not converged, maximum delta is 0.000001011265356 Root 52 not converged, maximum delta is 0.000001009835573 Root 53 not converged, maximum delta is 0.000001064341669 Root 54 not converged, maximum delta is 0.000001029165293 Root 55 not converged, maximum delta is 0.000001010317461 Root 56 not converged, maximum delta is 0.000001010804850 Root 57 not converged, maximum delta is 0.000001015656869 Root 58 not converged, maximum delta is 0.000001009487414 Root 59 not converged, maximum delta is 0.000001001903996 Root 60 not converged, maximum delta is 0.000001000608089 Root 61 not converged, maximum delta is 0.000001000705484 Root 62 not converged, maximum delta is 0.000001006888168 Root 63 not converged, maximum delta is 0.000001014279865 Root 64 not converged, maximum delta is 0.000001017085664 Root 65 not converged, maximum delta is 0.000001027575447 Root 66 not converged, maximum delta is 0.000001000363137 Root 67 not converged, maximum delta is 0.000001010230733 Root 68 not converged, maximum delta is 0.000001032044779 Root 69 not converged, maximum delta is 0.000001011336013 Root 70 not converged, maximum delta is 0.000001016081655 Root 71 not converged, maximum delta is 0.000001016508516 Root 72 not converged, maximum delta is 0.000001019940574 Root 73 not converged, maximum delta is 0.000001012943460 Root 74 not converged, maximum delta is 0.000001041472374 Root 75 not converged, maximum delta is 0.000001022346220 Root 76 not converged, maximum delta is 0.000001006411182 Root 77 not converged, maximum delta is 0.000001017345787 Root 78 not converged, maximum delta is 0.000001013560333 Root 79 not converged, maximum delta is 0.000001008507607 Root 80 not converged, maximum delta is 0.000001033952615 Root 81 not converged, maximum delta is 0.000001011622129 Root 82 not converged, maximum delta is 0.000001014982063 Root 83 not converged, maximum delta is 0.000001131107568 Root 84 not converged, maximum delta is 0.000001015286641 Root 85 not converged, maximum delta is 0.000001058967126 Root 86 not converged, maximum delta is 0.000001006447274 Root 87 not converged, maximum delta is 0.000001012340579 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001026067455 Root 90 not converged, maximum delta is 0.000001021070380 Root 91 not converged, maximum delta is 0.000003501495586 Root 92 not converged, maximum delta is 0.000001075659345 Root 93 not converged, maximum delta is 0.000001043115042 Root 94 not converged, maximum delta is 0.000001025399978 Root 95 not converged, maximum delta is 0.000001006122897 Root 96 not converged, maximum delta is 0.000001002240362 Root 97 not converged, maximum delta is 0.000001550522420 Root 98 not converged, maximum delta is 0.000001017916638 Root 99 not converged, maximum delta is 0.000001957148437 Root 100 not converged, maximum delta is 0.000001012167833 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440299 Change is -0.000000000007941 Root 2 : 0.879666641309307 Change is -0.000000000011546 Root 3 : 1.262067395221549 Change is -0.000000000010253 Root 4 : 1.278512338764756 Change is -0.000000000013384 Root 5 : 1.569823465761786 Change is -0.000000000010609 Root 6 : 2.397375241218125 Change is -0.000000000009062 Root 7 : 2.403170648692270 Change is -0.000000000011612 Root 8 : 2.459710147099425 Change is -0.000000000018813 Root 9 : 2.608493175104219 Change is -0.000000000009573 Root 10 : 2.623556267387061 Change is -0.000000000010716 Root 11 : 2.633418801105884 Change is -0.000000000007257 Root 12 : 2.633927845501583 Change is -0.000000000006860 Root 13 : 2.637215966225214 Change is -0.000000000008865 Root 14 : 2.958271941740362 Change is -0.000000000007436 Root 15 : 2.960623558003300 Change is -0.000000000012879 Root 16 : 3.073883791267326 Change is -0.000000000012392 Root 17 : 3.251797783349859 Change is -0.000000000004501 Root 18 : 3.252149561933704 Change is -0.000000000005632 Root 19 : 3.255018631371188 Change is -0.000000000006730 Root 20 : 3.273130179422745 Change is -0.000000000010145 Root 21 : 3.438756965084523 Change is -0.000000000009686 Root 22 : 3.589299491605604 Change is -0.000000000025678 Root 23 : 3.681235206649608 Change is -0.000000000014673 Root 24 : 3.710340585090339 Change is -0.000000000013520 Root 25 : 3.721139930639032 Change is -0.000000000010519 Root 26 : 3.766371687914404 Change is -0.000000000014326 Root 27 : 3.871945556371083 Change is -0.000000000013062 Root 28 : 4.032223870285436 Change is -0.000000000011030 Root 29 : 4.034585342275843 Change is -0.000000000012324 Root 30 : 4.070860264914371 Change is -0.000000000019665 Root 31 : 4.128345307869364 Change is -0.000000000023388 Root 32 : 4.232456782390106 Change is -0.000000000018944 Root 33 : 4.248704941941731 Change is -0.000000000013432 Root 34 : 4.263755326766168 Change is -0.000000000007655 Root 35 : 4.267283000054905 Change is -0.000000000009253 Root 36 : 4.289231550726980 Change is -0.000000000012605 Root 37 : 4.405490772643969 Change is -0.000000000016488 Root 38 : 4.410872263768835 Change is -0.000000000012119 Root 39 : 4.445526417310399 Change is -0.000000000220133 Root 40 : 4.452597458385094 Change is -0.000000000140637 Root 41 : 4.458655852158314 Change is -0.000000000009045 Root 42 : 4.460080490558129 Change is -0.000000000016543 Root 43 : 4.583445369503691 Change is -0.000000000005293 Root 44 : 4.584109276513427 Change is -0.000000000006695 Root 45 : 4.585808618686523 Change is -0.000000000006600 Root 46 : 4.665285003696357 Change is -0.000000000016491 Root 47 : 4.709828455426592 Change is -0.000000000014687 Root 48 : 4.740061714188869 Change is -0.000000000014262 Root 49 : 4.748756711337985 Change is -0.000000000016871 Root 50 : 4.753079741124984 Change is -0.000000000014354 Root 51 : 4.757651993870566 Change is -0.000000000014725 Root 52 : 4.769405186005305 Change is -0.000000000018355 Root 53 : 4.879728777644561 Change is -0.000000000028177 Root 54 : 4.902335537529663 Change is -0.000000000028759 Root 55 : 4.911685567177571 Change is -0.000000000014520 Root 56 : 4.934773813420297 Change is -0.000000000016036 Root 57 : 4.963679596065321 Change is -0.000000000018078 Root 58 : 5.013685934620461 Change is -0.000000000016395 Root 59 : 5.017720537892714 Change is -0.000000000014888 Root 60 : 5.027910550034917 Change is -0.000000000012315 Root 61 : 5.062451436023233 Change is -0.000000000010619 Root 62 : 5.068581364976267 Change is -0.000000000010282 Root 63 : 5.076537217247777 Change is -0.000000000014959 Root 64 : 5.189708356693866 Change is -0.000000000014363 Root 65 : 5.233433756854622 Change is -0.000000000024085 Root 66 : 5.263467944268314 Change is -0.000000000016067 Root 67 : 5.282734393279777 Change is -0.000000000019396 Root 68 : 5.325664035937400 Change is -0.000000000015963 Root 69 : 5.342385715622044 Change is -0.000000000019553 Root 70 : 5.483523702861564 Change is -0.000000000017658 Root 71 : 5.497186053151264 Change is -0.000000000020561 Root 72 : 5.532203214118633 Change is -0.000000000027631 Root 73 : 5.620806990523630 Change is -0.000000000009800 Root 74 : 5.638023644593802 Change is -0.000000000013944 Root 75 : 5.638830711546984 Change is -0.000000000028434 Root 76 : 5.667133682472621 Change is -0.000000000019336 Root 77 : 5.673955397735001 Change is -0.000000000014784 Root 78 : 5.739325518535386 Change is -0.000000000043793 Root 79 : 5.751893481808281 Change is -0.000000000018247 Root 80 : 5.763152290848371 Change is -0.000000000147067 Root 81 : 5.785709452211330 Change is -0.000000000049610 Root 82 : 5.790985490544906 Change is -0.000000000153579 Root 83 : 5.877650989399083 Change is -0.000000000248300 Root 84 : 5.890179045264278 Change is -0.000000000016611 Root 85 : 5.942656796365839 Change is -0.000000000482812 Root 86 : 5.950936218613935 Change is -0.000000000027168 Root 87 : 6.024200952140794 Change is -0.000000000036916 Root 88 : 6.025133619013853 Change is -0.000000000015155 Root 89 : 6.033354976625522 Change is -0.000000000053425 Root 90 : 6.065643353847663 Change is -0.000000000091032 Root 91 : 6.071852350297182 Change is -0.000000000542357 Root 92 : 6.107183890486130 Change is -0.000000000302428 Root 93 : 6.127041535830082 Change is -0.000000000276223 Root 94 : 6.130417190936966 Change is -0.000000000062650 Root 95 : 6.157081603398725 Change is -0.000000000011614 Root 96 : 6.159465482984467 Change is -0.000000000022024 Root 97 : 6.199331618977417 Change is -0.000000000026250 Root 98 : 6.219584309718180 Change is -0.000000000015492 Root 99 : 6.278337792662385 Change is -0.000000000155734 Root 100 : 6.297193666166624 Change is -0.000000000086126 Iteration 5 Dimension 512 NMult 7638 Root 1 not converged, maximum delta is 0.000001006042400 Root 2 not converged, maximum delta is 0.000001010481680 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000418044 Root 6 not converged, maximum delta is 0.000001000234748 Root 7 not converged, maximum delta is 0.000001005054600 Root 8 not converged, maximum delta is 0.000001010546954 Root 9 not converged, maximum delta is 0.000001000345592 Root 10 not converged, maximum delta is 0.000001000235858 Root 11 not converged, maximum delta is 0.000001000043265 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000865176 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001008007037 Root 22 not converged, maximum delta is 0.000001007487427 Root 23 not converged, maximum delta is 0.000001001776118 Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001011259553 Root 27 not converged, maximum delta is 0.000001000226994 Root 28 not converged, maximum delta is 0.000001000350344 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000229161 Root 31 not converged, maximum delta is 0.000001004271862 Root 32 not converged, maximum delta is 0.000001000547296 Root 33 not converged, maximum delta is 0.000001000353716 Root 34 not converged, maximum delta is 0.000001005051793 Root 35 not converged, maximum delta is 0.000001000639860 Root 36 not converged, maximum delta is 0.000001000103113 Root 37 not converged, maximum delta is 0.000001000409733 Root 38 not converged, maximum delta is 0.000001005629075 Root 39 has converged. Root 40 not converged, maximum delta is 0.000001012694830 Root 41 not converged, maximum delta is 0.000001001627515 Root 42 not converged, maximum delta is 0.000001001086011 Root 43 not converged, maximum delta is 0.000001008646374 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000323819 Root 46 not converged, maximum delta is 0.000001000006882 Root 47 not converged, maximum delta is 0.000001008084590 Root 48 not converged, maximum delta is 0.000001008871914 Root 49 not converged, maximum delta is 0.000001007383147 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000158350 Root 52 not converged, maximum delta is 0.000001006444118 Root 53 not converged, maximum delta is 0.000001006521814 Root 54 not converged, maximum delta is 0.000001001920599 Root 55 not converged, maximum delta is 0.000001005160057 Root 56 not converged, maximum delta is 0.000001000055947 Root 57 not converged, maximum delta is 0.000001000069292 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000099731 Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000016396 Root 63 not converged, maximum delta is 0.000001000265374 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001014896166 Root 66 not converged, maximum delta is 0.000001002863385 Root 67 has converged. Root 68 not converged, maximum delta is 0.000001010930933 Root 69 not converged, maximum delta is 0.000001002220203 Root 70 not converged, maximum delta is 0.000001000429085 Root 71 not converged, maximum delta is 0.000001012076446 Root 72 not converged, maximum delta is 0.000001002421083 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000114919 Root 75 not converged, maximum delta is 0.000001003193776 Root 76 not converged, maximum delta is 0.000001000777492 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000897773 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001001375065 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001006874575 Root 83 not converged, maximum delta is 0.000001269491804 Root 84 not converged, maximum delta is 0.000001008476364 Root 85 not converged, maximum delta is 0.000001013626371 Root 86 not converged, maximum delta is 0.000001000597297 Root 87 not converged, maximum delta is 0.000001000258806 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001001296559 Root 90 not converged, maximum delta is 0.000001012796791 Root 91 not converged, maximum delta is 0.000001160534680 Root 92 not converged, maximum delta is 0.000001074434779 Root 93 not converged, maximum delta is 0.000001014918111 Root 94 not converged, maximum delta is 0.000001000053938 Root 95 not converged, maximum delta is 0.000001000555837 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001106643368 Root 98 not converged, maximum delta is 0.000001000250265 Root 99 not converged, maximum delta is 0.000001139070222 Root 100 not converged, maximum delta is 0.000001007492330 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438680 Change is -0.000000000001619 Root 2 : 0.879666641307548 Change is -0.000000000001759 Root 3 : 1.262067395220057 Change is -0.000000000001493 Root 4 : 1.278512338762725 Change is -0.000000000002030 Root 5 : 1.569823465759853 Change is -0.000000000001932 Root 6 : 2.397375241216183 Change is -0.000000000001942 Root 7 : 2.403170648690071 Change is -0.000000000002199 Root 8 : 2.459710147096506 Change is -0.000000000002919 Root 9 : 2.608493175102336 Change is -0.000000000001883 Root 10 : 2.623556267385409 Change is -0.000000000001653 Root 11 : 2.633418801104591 Change is -0.000000000001293 Root 12 : 2.633927845501319 Change is -0.000000000000264 Root 13 : 2.637215966223615 Change is -0.000000000001599 Root 14 : 2.958271941739058 Change is -0.000000000001304 Root 15 : 2.960623558001350 Change is -0.000000000001949 Root 16 : 3.073883791264885 Change is -0.000000000002441 Root 17 : 3.251797783348822 Change is -0.000000000001038 Root 18 : 3.252149561933408 Change is -0.000000000000295 Root 19 : 3.255018631369894 Change is -0.000000000001295 Root 20 : 3.273130179420760 Change is -0.000000000001984 Root 21 : 3.438756965082649 Change is -0.000000000001874 Root 22 : 3.589299491601428 Change is -0.000000000004177 Root 23 : 3.681235206646770 Change is -0.000000000002838 Root 24 : 3.710340585088296 Change is -0.000000000002043 Root 25 : 3.721139930637338 Change is -0.000000000001694 Root 26 : 3.766371687911648 Change is -0.000000000002755 Root 27 : 3.871945556368120 Change is -0.000000000002963 Root 28 : 4.032223870283719 Change is -0.000000000001717 Root 29 : 4.034585342273775 Change is -0.000000000002068 Root 30 : 4.070860264910682 Change is -0.000000000003688 Root 31 : 4.128345307865132 Change is -0.000000000004232 Root 32 : 4.232456782388835 Change is -0.000000000001270 Root 33 : 4.248704941939046 Change is -0.000000000002685 Root 34 : 4.263755326763916 Change is -0.000000000002251 Root 35 : 4.267283000052882 Change is -0.000000000002023 Root 36 : 4.289231550724626 Change is -0.000000000002354 Root 37 : 4.405490772640614 Change is -0.000000000003355 Root 38 : 4.410872263766461 Change is -0.000000000002373 Root 39 : 4.445526417298008 Change is -0.000000000012391 Root 40 : 4.452597458310145 Change is -0.000000000074949 Root 41 : 4.458655852157621 Change is -0.000000000000693 Root 42 : 4.460080490554594 Change is -0.000000000003535 Root 43 : 4.583445369502707 Change is -0.000000000000984 Root 44 : 4.584109276513209 Change is -0.000000000000218 Root 45 : 4.585808618684917 Change is -0.000000000001606 Root 46 : 4.665285003693003 Change is -0.000000000003354 Root 47 : 4.709828455423678 Change is -0.000000000002914 Root 48 : 4.740061714186053 Change is -0.000000000002815 Root 49 : 4.748756711334904 Change is -0.000000000003081 Root 50 : 4.753079741122379 Change is -0.000000000002606 Root 51 : 4.757651993867617 Change is -0.000000000002949 Root 52 : 4.769405186001572 Change is -0.000000000003733 Root 53 : 4.879728777638933 Change is -0.000000000005628 Root 54 : 4.902335537524111 Change is -0.000000000005552 Root 55 : 4.911685567174480 Change is -0.000000000003091 Root 56 : 4.934773813417172 Change is -0.000000000003125 Root 57 : 4.963679596061660 Change is -0.000000000003662 Root 58 : 5.013685934617894 Change is -0.000000000002567 Root 59 : 5.017720537890021 Change is -0.000000000002693 Root 60 : 5.027910550032799 Change is -0.000000000002118 Root 61 : 5.062451436021239 Change is -0.000000000001994 Root 62 : 5.068581364973856 Change is -0.000000000002411 Root 63 : 5.076537217245138 Change is -0.000000000002639 Root 64 : 5.189708356690674 Change is -0.000000000003192 Root 65 : 5.233433756849486 Change is -0.000000000005137 Root 66 : 5.263467944265194 Change is -0.000000000003120 Root 67 : 5.282734393275899 Change is -0.000000000003878 Root 68 : 5.325664035933694 Change is -0.000000000003706 Root 69 : 5.342385715616843 Change is -0.000000000005201 Root 70 : 5.483523702857527 Change is -0.000000000004038 Root 71 : 5.497186053147184 Change is -0.000000000004081 Root 72 : 5.532203214113562 Change is -0.000000000005071 Root 73 : 5.620806990521089 Change is -0.000000000002541 Root 74 : 5.638023644590723 Change is -0.000000000003079 Root 75 : 5.638830711540447 Change is -0.000000000006538 Root 76 : 5.667133682467305 Change is -0.000000000005317 Root 77 : 5.673955397731762 Change is -0.000000000003239 Root 78 : 5.739325518528274 Change is -0.000000000007112 Root 79 : 5.751893481804970 Change is -0.000000000003311 Root 80 : 5.763152290837937 Change is -0.000000000010435 Root 81 : 5.785709452206936 Change is -0.000000000004394 Root 82 : 5.790985490534760 Change is -0.000000000010146 Root 83 : 5.877650989239876 Change is -0.000000000159207 Root 84 : 5.890179045232618 Change is -0.000000000031660 Root 85 : 5.942656796319226 Change is -0.000000000046614 Root 86 : 5.950936218609403 Change is -0.000000000004532 Root 87 : 6.024200952135203 Change is -0.000000000005591 Root 88 : 6.025133619013478 Change is -0.000000000000375 Root 89 : 6.033354976621524 Change is -0.000000000003998 Root 90 : 6.065643353801621 Change is -0.000000000046042 Root 91 : 6.071852350157519 Change is -0.000000000139664 Root 92 : 6.107183889952230 Change is -0.000000000533900 Root 93 : 6.127041535808708 Change is -0.000000000021374 Root 94 : 6.130417190928086 Change is -0.000000000008880 Root 95 : 6.157081603395707 Change is -0.000000000003018 Root 96 : 6.159465482980258 Change is -0.000000000004209 Root 97 : 6.199331618933192 Change is -0.000000000044225 Root 98 : 6.219584309714925 Change is -0.000000000003255 Root 99 : 6.278337792581047 Change is -0.000000000081339 Root 100 : 6.297193666081622 Change is -0.000000000085002 Iteration 6 Dimension 585 NMult 7711 Root 1 not converged, maximum delta is 0.000001000184049 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000223833 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001004211026 Root 6 not converged, maximum delta is 0.000001003971654 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000089005 Root 10 not converged, maximum delta is 0.000001000114614 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000340230 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000670871 Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000151488 Root 24 not converged, maximum delta is 0.000001000076120 Root 25 not converged, maximum delta is 0.000001000498906 Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000104388 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000446971 Root 31 not converged, maximum delta is 0.000001000170393 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000614639 Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001010407476 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000087587 Root 43 not converged, maximum delta is 0.000001000051434 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000589840 Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000230884 Root 49 not converged, maximum delta is 0.000001004036491 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000020150 Root 52 not converged, maximum delta is 0.000001000102471 Root 53 not converged, maximum delta is 0.000001000154330 Root 54 not converged, maximum delta is 0.000001000539054 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.000001010759813 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000265202 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001008182972 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001009883698 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001008275520 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001001743022 Root 74 not converged, maximum delta is 0.000001004025108 Root 75 not converged, maximum delta is 0.000001002183051 Root 76 not converged, maximum delta is 0.000001008765103 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001014765601 Root 79 not converged, maximum delta is 0.000001000081530 Root 80 not converged, maximum delta is 0.000001016076741 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001019484092 Root 84 not converged, maximum delta is 0.000001008476595 Root 85 not converged, maximum delta is 0.000001012495196 Root 86 not converged, maximum delta is 0.000001000123931 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001016609662 Root 91 not converged, maximum delta is 0.000001016444524 Root 92 not converged, maximum delta is 0.000001013091076 Root 93 not converged, maximum delta is 0.000001002713027 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001019316831 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001004282353 Root 100 not converged, maximum delta is 0.000001052092657 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437898 Change is -0.000000000000782 Root 2 : 0.879666641306482 Change is -0.000000000001066 Root 3 : 1.262067395219776 Change is -0.000000000000281 Root 4 : 1.278512338762334 Change is -0.000000000000391 Root 5 : 1.569823465758899 Change is -0.000000000000954 Root 6 : 2.397375241215565 Change is -0.000000000000618 Root 7 : 2.403170648689362 Change is -0.000000000000709 Root 8 : 2.459710147095660 Change is -0.000000000000846 Root 9 : 2.608493175101647 Change is -0.000000000000689 Root 10 : 2.623556267384703 Change is -0.000000000000705 Root 11 : 2.633418801104091 Change is -0.000000000000500 Root 12 : 2.633927845501251 Change is -0.000000000000068 Root 13 : 2.637215966223545 Change is -0.000000000000070 Root 14 : 2.958271941738916 Change is -0.000000000000142 Root 15 : 2.960623558001259 Change is -0.000000000000092 Root 16 : 3.073883791263968 Change is -0.000000000000917 Root 17 : 3.251797783348773 Change is -0.000000000000049 Root 18 : 3.252149561933383 Change is -0.000000000000026 Root 19 : 3.255018631369817 Change is -0.000000000000077 Root 20 : 3.273130179420625 Change is -0.000000000000135 Root 21 : 3.438756965082002 Change is -0.000000000000647 Root 22 : 3.589299491600211 Change is -0.000000000001217 Root 23 : 3.681235206645873 Change is -0.000000000000897 Root 24 : 3.710340585088084 Change is -0.000000000000212 Root 25 : 3.721139930637202 Change is -0.000000000000136 Root 26 : 3.766371687910613 Change is -0.000000000001035 Root 27 : 3.871945556367006 Change is -0.000000000001113 Root 28 : 4.032223870282968 Change is -0.000000000000751 Root 29 : 4.034585342273576 Change is -0.000000000000199 Root 30 : 4.070860264909335 Change is -0.000000000001347 Root 31 : 4.128345307863936 Change is -0.000000000001196 Root 32 : 4.232456782387489 Change is -0.000000000001347 Root 33 : 4.248704941938232 Change is -0.000000000000814 Root 34 : 4.263755326762633 Change is -0.000000000001283 Root 35 : 4.267283000051983 Change is -0.000000000000899 Root 36 : 4.289231550723777 Change is -0.000000000000850 Root 37 : 4.405490772639613 Change is -0.000000000001001 Root 38 : 4.410872263765606 Change is -0.000000000000856 Root 39 : 4.445526417297628 Change is -0.000000000000381 Root 40 : 4.452597458301979 Change is -0.000000000008166 Root 41 : 4.458655852156069 Change is -0.000000000001552 Root 42 : 4.460080490553358 Change is -0.000000000001236 Root 43 : 4.583445369502168 Change is -0.000000000000539 Root 44 : 4.584109276513033 Change is -0.000000000000177 Root 45 : 4.585808618684249 Change is -0.000000000000668 Root 46 : 4.665285003692025 Change is -0.000000000000977 Root 47 : 4.709828455422546 Change is -0.000000000001132 Root 48 : 4.740061714185181 Change is -0.000000000000872 Root 49 : 4.748756711333914 Change is -0.000000000000991 Root 50 : 4.753079741122255 Change is -0.000000000000124 Root 51 : 4.757651993866173 Change is -0.000000000001444 Root 52 : 4.769405186000262 Change is -0.000000000001310 Root 53 : 4.879728777637112 Change is -0.000000000001821 Root 54 : 4.902335537522260 Change is -0.000000000001851 Root 55 : 4.911685567173567 Change is -0.000000000000914 Root 56 : 4.934773813415997 Change is -0.000000000001175 Root 57 : 4.963679596060230 Change is -0.000000000001430 Root 58 : 5.013685934617746 Change is -0.000000000000148 Root 59 : 5.017720537889204 Change is -0.000000000000817 Root 60 : 5.027910550032659 Change is -0.000000000000140 Root 61 : 5.062451436021030 Change is -0.000000000000208 Root 62 : 5.068581364973006 Change is -0.000000000000850 Root 63 : 5.076537217244307 Change is -0.000000000000832 Root 64 : 5.189708356690477 Change is -0.000000000000197 Root 65 : 5.233433756847714 Change is -0.000000000001772 Root 66 : 5.263467944263927 Change is -0.000000000001267 Root 67 : 5.282734393275746 Change is -0.000000000000153 Root 68 : 5.325664035932498 Change is -0.000000000001196 Root 69 : 5.342385715615112 Change is -0.000000000001731 Root 70 : 5.483523702856244 Change is -0.000000000001282 Root 71 : 5.497186053145469 Change is -0.000000000001714 Root 72 : 5.532203214112112 Change is -0.000000000001451 Root 73 : 5.620806990514919 Change is -0.000000000006171 Root 74 : 5.638023644589505 Change is -0.000000000001217 Root 75 : 5.638830711537778 Change is -0.000000000002668 Root 76 : 5.667133682465092 Change is -0.000000000002212 Root 77 : 5.673955397731492 Change is -0.000000000000270 Root 78 : 5.739325518525059 Change is -0.000000000003214 Root 79 : 5.751893481804765 Change is -0.000000000000205 Root 80 : 5.763152290834541 Change is -0.000000000003395 Root 81 : 5.785709452206667 Change is -0.000000000000269 Root 82 : 5.790985490530996 Change is -0.000000000003763 Root 83 : 5.877650989082398 Change is -0.000000000157477 Root 84 : 5.890179045209064 Change is -0.000000000023555 Root 85 : 5.942656796312073 Change is -0.000000000007153 Root 86 : 5.950936218607850 Change is -0.000000000001553 Root 87 : 6.024200952133328 Change is -0.000000000001875 Root 88 : 6.025133619013317 Change is -0.000000000000161 Root 89 : 6.033354976620069 Change is -0.000000000001455 Root 90 : 6.065643353774165 Change is -0.000000000027455 Root 91 : 6.071852350147496 Change is -0.000000000010023 Root 92 : 6.107183889912792 Change is -0.000000000039438 Root 93 : 6.127041535805704 Change is -0.000000000003004 Root 94 : 6.130417190925940 Change is -0.000000000002146 Root 95 : 6.157081603394179 Change is -0.000000000001529 Root 96 : 6.159465482979983 Change is -0.000000000000276 Root 97 : 6.199331618921131 Change is -0.000000000012060 Root 98 : 6.219584309713728 Change is -0.000000000001197 Root 99 : 6.278337792576568 Change is -0.000000000004479 Root 100 : 6.297193666034014 Change is -0.000000000047608 Iteration 7 Dimension 633 NMult 7759 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000678994 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000398219 Root 6 not converged, maximum delta is 0.000001000107372 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000050172 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001001559621 Root 21 not converged, maximum delta is 0.000001000370132 Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000234435 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000432740 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000390437 Root 36 not converged, maximum delta is 0.000001000353408 Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000014295 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000885577 Root 43 not converged, maximum delta is 0.000001000438673 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001005358046 Root 49 not converged, maximum delta is 0.000001000009102 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001001120049 Root 52 not converged, maximum delta is 0.000001000921216 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000231722 Root 62 not converged, maximum delta is 0.000001000449754 Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000024134 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000010065 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001001120957 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001001672890 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000372813 Root 76 not converged, maximum delta is 0.000001000473177 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001001022619 Root 79 not converged, maximum delta is 0.000001007862146 Root 80 not converged, maximum delta is 0.000001001022013 Root 81 not converged, maximum delta is 0.000001000360320 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001017456586 Root 84 not converged, maximum delta is 0.000001007342383 Root 85 not converged, maximum delta is 0.000001000298172 Root 86 not converged, maximum delta is 0.000001000686751 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001019696317 Root 91 not converged, maximum delta is 0.000001002466205 Root 92 not converged, maximum delta is 0.000001005244432 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000049542 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000205432 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001001414736 Root 100 not converged, maximum delta is 0.000001300078068 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437529 Change is -0.000000000000369 Root 2 : 0.879666641305786 Change is -0.000000000000696 Root 3 : 1.262067395218874 Change is -0.000000000000901 Root 4 : 1.278512338762254 Change is -0.000000000000080 Root 5 : 1.569823465757611 Change is -0.000000000001288 Root 6 : 2.397375241214781 Change is -0.000000000000784 Root 7 : 2.403170648689139 Change is -0.000000000000224 Root 8 : 2.459710147095760 Change is 0.000000000000100 Root 9 : 2.608493175101223 Change is -0.000000000000424 Root 10 : 2.623556267384335 Change is -0.000000000000369 Root 11 : 2.633418801103901 Change is -0.000000000000190 Root 12 : 2.633927845501197 Change is -0.000000000000054 Root 13 : 2.637215966223303 Change is -0.000000000000242 Root 14 : 2.958271941738344 Change is -0.000000000000572 Root 15 : 2.960623558001056 Change is -0.000000000000202 Root 16 : 3.073883791263738 Change is -0.000000000000230 Root 17 : 3.251797783348616 Change is -0.000000000000156 Root 18 : 3.252149561933210 Change is -0.000000000000173 Root 19 : 3.255018631369472 Change is -0.000000000000345 Root 20 : 3.273130179420467 Change is -0.000000000000158 Root 21 : 3.438756965081506 Change is -0.000000000000495 Root 22 : 3.589299491600056 Change is -0.000000000000155 Root 23 : 3.681235206645291 Change is -0.000000000000582 Root 24 : 3.710340585087341 Change is -0.000000000000742 Root 25 : 3.721139930636435 Change is -0.000000000000767 Root 26 : 3.766371687910549 Change is -0.000000000000063 Root 27 : 3.871945556366915 Change is -0.000000000000091 Root 28 : 4.032223870282537 Change is -0.000000000000431 Root 29 : 4.034585342273461 Change is -0.000000000000116 Root 30 : 4.070860264908742 Change is -0.000000000000594 Root 31 : 4.128345307863282 Change is -0.000000000000654 Root 32 : 4.232456782387402 Change is -0.000000000000087 Root 33 : 4.248704941938130 Change is -0.000000000000102 Root 34 : 4.263755326762579 Change is -0.000000000000053 Root 35 : 4.267283000051930 Change is -0.000000000000054 Root 36 : 4.289231550723756 Change is -0.000000000000021 Root 37 : 4.405490772639006 Change is -0.000000000000606 Root 38 : 4.410872263765543 Change is -0.000000000000063 Root 39 : 4.445526417297208 Change is -0.000000000000420 Root 40 : 4.452597458296662 Change is -0.000000000005318 Root 41 : 4.458655852155914 Change is -0.000000000000155 Root 42 : 4.460080490552957 Change is -0.000000000000400 Root 43 : 4.583445369501747 Change is -0.000000000000421 Root 44 : 4.584109276512955 Change is -0.000000000000079 Root 45 : 4.585808618683876 Change is -0.000000000000373 Root 46 : 4.665285003691978 Change is -0.000000000000047 Root 47 : 4.709828455422459 Change is -0.000000000000088 Root 48 : 4.740061714184570 Change is -0.000000000000611 Root 49 : 4.748756711333362 Change is -0.000000000000551 Root 50 : 4.753079741122144 Change is -0.000000000000111 Root 51 : 4.757651993865684 Change is -0.000000000000489 Root 52 : 4.769405185999719 Change is -0.000000000000544 Root 53 : 4.879728777636272 Change is -0.000000000000840 Root 54 : 4.902335537521261 Change is -0.000000000000999 Root 55 : 4.911685567173430 Change is -0.000000000000136 Root 56 : 4.934773813415910 Change is -0.000000000000086 Root 57 : 4.963679596060183 Change is -0.000000000000046 Root 58 : 5.013685934617578 Change is -0.000000000000168 Root 59 : 5.017720537888611 Change is -0.000000000000594 Root 60 : 5.027910550032543 Change is -0.000000000000116 Root 61 : 5.062451436020976 Change is -0.000000000000054 Root 62 : 5.068581364972943 Change is -0.000000000000064 Root 63 : 5.076537217243775 Change is -0.000000000000532 Root 64 : 5.189708356690395 Change is -0.000000000000082 Root 65 : 5.233433756846750 Change is -0.000000000000964 Root 66 : 5.263467944263822 Change is -0.000000000000104 Root 67 : 5.282734393275578 Change is -0.000000000000168 Root 68 : 5.325664035932436 Change is -0.000000000000062 Root 69 : 5.342385715614472 Change is -0.000000000000640 Root 70 : 5.483523702856087 Change is -0.000000000000157 Root 71 : 5.497186053144838 Change is -0.000000000000632 Root 72 : 5.532203214112054 Change is -0.000000000000057 Root 73 : 5.620806990509653 Change is -0.000000000005266 Root 74 : 5.638023644589035 Change is -0.000000000000470 Root 75 : 5.638830711536690 Change is -0.000000000001088 Root 76 : 5.667133682464123 Change is -0.000000000000969 Root 77 : 5.673955397731429 Change is -0.000000000000062 Root 78 : 5.739325518523746 Change is -0.000000000001313 Root 79 : 5.751893481803498 Change is -0.000000000001267 Root 80 : 5.763152290833220 Change is -0.000000000001321 Root 81 : 5.785709452206549 Change is -0.000000000000118 Root 82 : 5.790985490530709 Change is -0.000000000000289 Root 83 : 5.877650989041234 Change is -0.000000000041164 Root 84 : 5.890179045178602 Change is -0.000000000030461 Root 85 : 5.942656796309755 Change is -0.000000000002318 Root 86 : 5.950936218607225 Change is -0.000000000000625 Root 87 : 6.024200952133045 Change is -0.000000000000283 Root 88 : 6.025133619013194 Change is -0.000000000000124 Root 89 : 6.033354976619958 Change is -0.000000000000111 Root 90 : 6.065643353732233 Change is -0.000000000041932 Root 91 : 6.071852350146321 Change is -0.000000000001174 Root 92 : 6.107183889907882 Change is -0.000000000004911 Root 93 : 6.127041535804557 Change is -0.000000000001146 Root 94 : 6.130417190925844 Change is -0.000000000000096 Root 95 : 6.157081603393934 Change is -0.000000000000245 Root 96 : 6.159465482979821 Change is -0.000000000000162 Root 97 : 6.199331618915449 Change is -0.000000000005682 Root 98 : 6.219584309713539 Change is -0.000000000000190 Root 99 : 6.278337792568052 Change is -0.000000000008516 Root 100 : 6.297193666004473 Change is -0.000000000029541 Iteration 8 Dimension 672 NMult 7798 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000102282 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000001231 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.000001000057880 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000615646 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000014298 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000008775 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000065802 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000822785 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000009959 Root 61 not converged, maximum delta is 0.000001000034211 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000010148 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000058222 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000623254 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000032051 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000037580 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000713199 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000050400 Root 81 not converged, maximum delta is 0.000001001180862 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001005362879 Root 84 not converged, maximum delta is 0.000001009366566 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000367781 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001318279212 Root 91 not converged, maximum delta is 0.000001000010133 Root 92 not converged, maximum delta is 0.000001000223933 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000044892 Root 97 not converged, maximum delta is 0.000001000038109 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001006401870 Root 100 not converged, maximum delta is 0.000001728505361 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437697 Change is 0.000000000000168 Root 2 : 0.879666641306516 Change is 0.000000000000730 Root 3 : 1.262067395218564 Change is -0.000000000000311 Root 4 : 1.278512338761489 Change is -0.000000000000765 Root 5 : 1.569823465758013 Change is 0.000000000000402 Root 6 : 2.397375241214931 Change is 0.000000000000150 Root 7 : 2.403170648688995 Change is -0.000000000000144 Root 8 : 2.459710147095899 Change is 0.000000000000139 Root 9 : 2.608493175101325 Change is 0.000000000000102 Root 10 : 2.623556267384447 Change is 0.000000000000112 Root 11 : 2.633418801103765 Change is -0.000000000000136 Root 12 : 2.633927845500938 Change is -0.000000000000259 Root 13 : 2.637215966223263 Change is -0.000000000000040 Root 14 : 2.958271941738257 Change is -0.000000000000087 Root 15 : 2.960623558001098 Change is 0.000000000000042 Root 16 : 3.073883791263408 Change is -0.000000000000330 Root 17 : 3.251797783348513 Change is -0.000000000000103 Root 18 : 3.252149561933101 Change is -0.000000000000109 Root 19 : 3.255018631369510 Change is 0.000000000000038 Root 20 : 3.273130179419546 Change is -0.000000000000921 Root 21 : 3.438756965081248 Change is -0.000000000000259 Root 22 : 3.589299491599944 Change is -0.000000000000112 Root 23 : 3.681235206645134 Change is -0.000000000000157 Root 24 : 3.710340585086964 Change is -0.000000000000378 Root 25 : 3.721139930636372 Change is -0.000000000000063 Root 26 : 3.766371687910293 Change is -0.000000000000257 Root 27 : 3.871945556366378 Change is -0.000000000000537 Root 28 : 4.032223870282478 Change is -0.000000000000058 Root 29 : 4.034585342273333 Change is -0.000000000000128 Root 30 : 4.070860264908614 Change is -0.000000000000128 Root 31 : 4.128345307863032 Change is -0.000000000000249 Root 32 : 4.232456782387219 Change is -0.000000000000183 Root 33 : 4.248704941938028 Change is -0.000000000000102 Root 34 : 4.263755326762467 Change is -0.000000000000113 Root 35 : 4.267283000051592 Change is -0.000000000000338 Root 36 : 4.289231550723375 Change is -0.000000000000380 Root 37 : 4.405490772638979 Change is -0.000000000000028 Root 38 : 4.410872263765036 Change is -0.000000000000507 Root 39 : 4.445526417297088 Change is -0.000000000000120 Root 40 : 4.452597458296593 Change is -0.000000000000069 Root 41 : 4.458655852155804 Change is -0.000000000000110 Root 42 : 4.460080490552643 Change is -0.000000000000313 Root 43 : 4.583445369501658 Change is -0.000000000000088 Root 44 : 4.584109276512877 Change is -0.000000000000077 Root 45 : 4.585808618683883 Change is 0.000000000000007 Root 46 : 4.665285003691817 Change is -0.000000000000162 Root 47 : 4.709828455422353 Change is -0.000000000000106 Root 48 : 4.740061714184225 Change is -0.000000000000346 Root 49 : 4.748756711332975 Change is -0.000000000000387 Root 50 : 4.753079741122016 Change is -0.000000000000128 Root 51 : 4.757651993865399 Change is -0.000000000000285 Root 52 : 4.769405185999304 Change is -0.000000000000415 Root 53 : 4.879728777636178 Change is -0.000000000000094 Root 54 : 4.902335537521111 Change is -0.000000000000150 Root 55 : 4.911685567173381 Change is -0.000000000000049 Root 56 : 4.934773813415838 Change is -0.000000000000073 Root 57 : 4.963679596060091 Change is -0.000000000000092 Root 58 : 5.013685934617489 Change is -0.000000000000089 Root 59 : 5.017720537888572 Change is -0.000000000000039 Root 60 : 5.027910550032566 Change is 0.000000000000022 Root 61 : 5.062451436020005 Change is -0.000000000000971 Root 62 : 5.068581364972413 Change is -0.000000000000529 Root 63 : 5.076537217243692 Change is -0.000000000000084 Root 64 : 5.189708356690264 Change is -0.000000000000131 Root 65 : 5.233433756846278 Change is -0.000000000000473 Root 66 : 5.263467944263666 Change is -0.000000000000156 Root 67 : 5.282734393274277 Change is -0.000000000001301 Root 68 : 5.325664035932347 Change is -0.000000000000088 Root 69 : 5.342385715614087 Change is -0.000000000000384 Root 70 : 5.483523702856073 Change is -0.000000000000014 Root 71 : 5.497186053144743 Change is -0.000000000000094 Root 72 : 5.532203214111950 Change is -0.000000000000103 Root 73 : 5.620806990503296 Change is -0.000000000006357 Root 74 : 5.638023644588915 Change is -0.000000000000120 Root 75 : 5.638830711536091 Change is -0.000000000000600 Root 76 : 5.667133682463591 Change is -0.000000000000532 Root 77 : 5.673955397731358 Change is -0.000000000000071 Root 78 : 5.739325518523161 Change is -0.000000000000585 Root 79 : 5.751893481802925 Change is -0.000000000000574 Root 80 : 5.763152290832442 Change is -0.000000000000778 Root 81 : 5.785709452204980 Change is -0.000000000001569 Root 82 : 5.790985490530409 Change is -0.000000000000299 Root 83 : 5.877650989029257 Change is -0.000000000011977 Root 84 : 5.890179045156763 Change is -0.000000000021839 Root 85 : 5.942656796308737 Change is -0.000000000001018 Root 86 : 5.950936218606851 Change is -0.000000000000374 Root 87 : 6.024200952132972 Change is -0.000000000000073 Root 88 : 6.025133619013145 Change is -0.000000000000048 Root 89 : 6.033354976619899 Change is -0.000000000000060 Root 90 : 6.065643353658786 Change is -0.000000000073447 Root 91 : 6.071852350145797 Change is -0.000000000000524 Root 92 : 6.107183889906977 Change is -0.000000000000905 Root 93 : 6.127041535804350 Change is -0.000000000000207 Root 94 : 6.130417190925759 Change is -0.000000000000085 Root 95 : 6.157081603393183 Change is -0.000000000000750 Root 96 : 6.159465482979771 Change is -0.000000000000050 Root 97 : 6.199331618913511 Change is -0.000000000001940 Root 98 : 6.219584309713467 Change is -0.000000000000072 Root 99 : 6.278337792526028 Change is -0.000000000042024 Root 100 : 6.297193665979272 Change is -0.000000000025201 Iteration 9 Dimension 700 NMult 7826 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000013847 Root 6 not converged, maximum delta is 0.000001000103604 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000078248 Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000109115 Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000074150 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000023357 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000065790 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000329178 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000699380 Root 52 not converged, maximum delta is 0.000001001278394 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000006124 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000009963 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001011547356 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000058159 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001003808839 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000341292 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000200775 Root 84 not converged, maximum delta is 0.000001008765499 Root 85 not converged, maximum delta is 0.000001000413560 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000163691 Root 90 not converged, maximum delta is 0.000001848445432 Root 91 not converged, maximum delta is 0.000001001514089 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000075782 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001001929135 Root 100 not converged, maximum delta is 0.000002055370812 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437652 Change is -0.000000000000045 Root 2 : 0.879666641306496 Change is -0.000000000000019 Root 3 : 1.262067395217710 Change is -0.000000000000854 Root 4 : 1.278512338762322 Change is 0.000000000000832 Root 5 : 1.569823465757427 Change is -0.000000000000586 Root 6 : 2.397375241214375 Change is -0.000000000000555 Root 7 : 2.403170648689064 Change is 0.000000000000069 Root 8 : 2.459710147095608 Change is -0.000000000000292 Root 9 : 2.608493175101080 Change is -0.000000000000245 Root 10 : 2.623556267384285 Change is -0.000000000000162 Root 11 : 2.633418801103773 Change is 0.000000000000008 Root 12 : 2.633927845501181 Change is 0.000000000000244 Root 13 : 2.637215966223188 Change is -0.000000000000074 Root 14 : 2.958271941738273 Change is 0.000000000000016 Root 15 : 2.960623558000988 Change is -0.000000000000110 Root 16 : 3.073883791263478 Change is 0.000000000000070 Root 17 : 3.251797783348240 Change is -0.000000000000273 Root 18 : 3.252149561933128 Change is 0.000000000000027 Root 19 : 3.255018631369555 Change is 0.000000000000045 Root 20 : 3.273130179419559 Change is 0.000000000000013 Root 21 : 3.438756965081418 Change is 0.000000000000170 Root 22 : 3.589299491599834 Change is -0.000000000000110 Root 23 : 3.681235206645137 Change is 0.000000000000004 Root 24 : 3.710340585086707 Change is -0.000000000000257 Root 25 : 3.721139930636233 Change is -0.000000000000139 Root 26 : 3.766371687910291 Change is -0.000000000000002 Root 27 : 3.871945556366339 Change is -0.000000000000039 Root 28 : 4.032223870282371 Change is -0.000000000000108 Root 29 : 4.034585342273325 Change is -0.000000000000008 Root 30 : 4.070860264908587 Change is -0.000000000000027 Root 31 : 4.128345307863094 Change is 0.000000000000061 Root 32 : 4.232456782387017 Change is -0.000000000000202 Root 33 : 4.248704941937945 Change is -0.000000000000082 Root 34 : 4.263755326762347 Change is -0.000000000000120 Root 35 : 4.267283000051402 Change is -0.000000000000190 Root 36 : 4.289231550723319 Change is -0.000000000000057 Root 37 : 4.405490772638855 Change is -0.000000000000124 Root 38 : 4.410872263764685 Change is -0.000000000000351 Root 39 : 4.445526417297141 Change is 0.000000000000054 Root 40 : 4.452597458296482 Change is -0.000000000000110 Root 41 : 4.458655852155745 Change is -0.000000000000059 Root 42 : 4.460080490552405 Change is -0.000000000000239 Root 43 : 4.583445369501564 Change is -0.000000000000094 Root 44 : 4.584109276512761 Change is -0.000000000000116 Root 45 : 4.585808618683746 Change is -0.000000000000137 Root 46 : 4.665285003691721 Change is -0.000000000000095 Root 47 : 4.709828455421627 Change is -0.000000000000727 Root 48 : 4.740061714184148 Change is -0.000000000000076 Root 49 : 4.748756711332928 Change is -0.000000000000047 Root 50 : 4.753079741121939 Change is -0.000000000000077 Root 51 : 4.757651993865348 Change is -0.000000000000051 Root 52 : 4.769405185999275 Change is -0.000000000000029 Root 53 : 4.879728777636110 Change is -0.000000000000067 Root 54 : 4.902335537521079 Change is -0.000000000000032 Root 55 : 4.911685567172720 Change is -0.000000000000662 Root 56 : 4.934773813415753 Change is -0.000000000000085 Root 57 : 4.963679596059999 Change is -0.000000000000093 Root 58 : 5.013685934617435 Change is -0.000000000000054 Root 59 : 5.017720537888524 Change is -0.000000000000048 Root 60 : 5.027910550031459 Change is -0.000000000001106 Root 61 : 5.062451436019741 Change is -0.000000000000265 Root 62 : 5.068581364972341 Change is -0.000000000000072 Root 63 : 5.076537217243636 Change is -0.000000000000055 Root 64 : 5.189708356690244 Change is -0.000000000000021 Root 65 : 5.233433756846229 Change is -0.000000000000048 Root 66 : 5.263467944263597 Change is -0.000000000000069 Root 67 : 5.282734393273873 Change is -0.000000000000404 Root 68 : 5.325664035932239 Change is -0.000000000000109 Root 69 : 5.342385715613868 Change is -0.000000000000220 Root 70 : 5.483523702855886 Change is -0.000000000000187 Root 71 : 5.497186053144356 Change is -0.000000000000387 Root 72 : 5.532203214111832 Change is -0.000000000000119 Root 73 : 5.620806990495140 Change is -0.000000000008156 Root 74 : 5.638023644588810 Change is -0.000000000000105 Root 75 : 5.638830711535103 Change is -0.000000000000987 Root 76 : 5.667133682463429 Change is -0.000000000000163 Root 77 : 5.673955397731187 Change is -0.000000000000171 Root 78 : 5.739325518522769 Change is -0.000000000000393 Root 79 : 5.751893481802812 Change is -0.000000000000113 Root 80 : 5.763152290831987 Change is -0.000000000000456 Root 81 : 5.785709452204222 Change is -0.000000000000758 Root 82 : 5.790985490530204 Change is -0.000000000000205 Root 83 : 5.877650989026453 Change is -0.000000000002804 Root 84 : 5.890179045139500 Change is -0.000000000017262 Root 85 : 5.942656796308613 Change is -0.000000000000124 Root 86 : 5.950936218606619 Change is -0.000000000000233 Root 87 : 6.024200952132766 Change is -0.000000000000206 Root 88 : 6.025133619013044 Change is -0.000000000000101 Root 89 : 6.033354976619768 Change is -0.000000000000131 Root 90 : 6.065643353563433 Change is -0.000000000095353 Root 91 : 6.071852350141547 Change is -0.000000000004250 Root 92 : 6.107183889906280 Change is -0.000000000000696 Root 93 : 6.127041535803850 Change is -0.000000000000500 Root 94 : 6.130417190925550 Change is -0.000000000000208 Root 95 : 6.157081603392994 Change is -0.000000000000190 Root 96 : 6.159465482978228 Change is -0.000000000001542 Root 97 : 6.199331618912708 Change is -0.000000000000803 Root 98 : 6.219584309713408 Change is -0.000000000000059 Root 99 : 6.278337792506268 Change is -0.000000000019760 Root 100 : 6.297193665957040 Change is -0.000000000022232 Iteration 10 Dimension 724 NMult 7850 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000669798 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000103608 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000012090 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000393914 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000023357 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000010565 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000060542 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000123111 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000049221 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001012955245 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000005229 Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000591167 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000342065 Root 76 not converged, maximum delta is 0.000001000007302 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000259312 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001070881 Root 84 not converged, maximum delta is 0.000001005748931 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000477813 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000031211 Root 90 not converged, maximum delta is 0.000001438402505 Root 91 not converged, maximum delta is 0.000001000874324 Root 92 not converged, maximum delta is 0.000001000189155 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001009226141 Root 100 not converged, maximum delta is 0.000002439969793 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437493 Change is -0.000000000000159 Root 2 : 0.879666641305638 Change is -0.000000000000859 Root 3 : 1.262067395218359 Change is 0.000000000000650 Root 4 : 1.278512338762148 Change is -0.000000000000174 Root 5 : 1.569823465757395 Change is -0.000000000000032 Root 6 : 2.397375241214366 Change is -0.000000000000009 Root 7 : 2.403170648688957 Change is -0.000000000000108 Root 8 : 2.459710147095566 Change is -0.000000000000042 Root 9 : 2.608493175101136 Change is 0.000000000000056 Root 10 : 2.623556267384136 Change is -0.000000000000148 Root 11 : 2.633418801103824 Change is 0.000000000000051 Root 12 : 2.633927845501198 Change is 0.000000000000017 Root 13 : 2.637215966223252 Change is 0.000000000000063 Root 14 : 2.958271941738128 Change is -0.000000000000145 Root 15 : 2.960623558000945 Change is -0.000000000000043 Root 16 : 3.073883791263163 Change is -0.000000000000315 Root 17 : 3.251797783348179 Change is -0.000000000000062 Root 18 : 3.252149561932976 Change is -0.000000000000152 Root 19 : 3.255018631368894 Change is -0.000000000000661 Root 20 : 3.273130179419464 Change is -0.000000000000095 Root 21 : 3.438756965081246 Change is -0.000000000000171 Root 22 : 3.589299491599932 Change is 0.000000000000098 Root 23 : 3.681235206645108 Change is -0.000000000000029 Root 24 : 3.710340585086727 Change is 0.000000000000020 Root 25 : 3.721139930636213 Change is -0.000000000000020 Root 26 : 3.766371687910222 Change is -0.000000000000069 Root 27 : 3.871945556366285 Change is -0.000000000000054 Root 28 : 4.032223870282120 Change is -0.000000000000250 Root 29 : 4.034585342273245 Change is -0.000000000000081 Root 30 : 4.070860264908570 Change is -0.000000000000017 Root 31 : 4.128345307862655 Change is -0.000000000000439 Root 32 : 4.232456782387032 Change is 0.000000000000014 Root 33 : 4.248704941937914 Change is -0.000000000000031 Root 34 : 4.263755326762458 Change is 0.000000000000111 Root 35 : 4.267283000051459 Change is 0.000000000000057 Root 36 : 4.289231550723308 Change is -0.000000000000011 Root 37 : 4.405490772638821 Change is -0.000000000000034 Root 38 : 4.410872263764724 Change is 0.000000000000039 Root 39 : 4.445526417293682 Change is -0.000000000003458 Root 40 : 4.452597458295721 Change is -0.000000000000761 Root 41 : 4.458655852155609 Change is -0.000000000000136 Root 42 : 4.460080490552492 Change is 0.000000000000088 Root 43 : 4.583445369501538 Change is -0.000000000000026 Root 44 : 4.584109276512727 Change is -0.000000000000034 Root 45 : 4.585808618683743 Change is -0.000000000000003 Root 46 : 4.665285003691675 Change is -0.000000000000047 Root 47 : 4.709828455421340 Change is -0.000000000000286 Root 48 : 4.740061714184155 Change is 0.000000000000007 Root 49 : 4.748756711332667 Change is -0.000000000000261 Root 50 : 4.753079741121884 Change is -0.000000000000054 Root 51 : 4.757651993865062 Change is -0.000000000000285 Root 52 : 4.769405185999068 Change is -0.000000000000206 Root 53 : 4.879728777636036 Change is -0.000000000000075 Root 54 : 4.902335537521048 Change is -0.000000000000032 Root 55 : 4.911685567172731 Change is 0.000000000000011 Root 56 : 4.934773813415725 Change is -0.000000000000028 Root 57 : 4.963679596059197 Change is -0.000000000000802 Root 58 : 5.013685934617373 Change is -0.000000000000061 Root 59 : 5.017720537888444 Change is -0.000000000000080 Root 60 : 5.027910550031091 Change is -0.000000000000368 Root 61 : 5.062451436019663 Change is -0.000000000000077 Root 62 : 5.068581364972289 Change is -0.000000000000052 Root 63 : 5.076537217243559 Change is -0.000000000000077 Root 64 : 5.189708356690202 Change is -0.000000000000042 Root 65 : 5.233433756846238 Change is 0.000000000000008 Root 66 : 5.263467944263537 Change is -0.000000000000060 Root 67 : 5.282734393273673 Change is -0.000000000000199 Root 68 : 5.325664035932253 Change is 0.000000000000014 Root 69 : 5.342385715613839 Change is -0.000000000000029 Root 70 : 5.483523702855883 Change is -0.000000000000004 Root 71 : 5.497186053144303 Change is -0.000000000000052 Root 72 : 5.532203214111864 Change is 0.000000000000032 Root 73 : 5.620806990490289 Change is -0.000000000004851 Root 74 : 5.638023644588793 Change is -0.000000000000017 Root 75 : 5.638830711534773 Change is -0.000000000000331 Root 76 : 5.667133682463424 Change is -0.000000000000005 Root 77 : 5.673955397731193 Change is 0.000000000000006 Root 78 : 5.739325518522558 Change is -0.000000000000211 Root 79 : 5.751893481802814 Change is 0.000000000000003 Root 80 : 5.763152290831956 Change is -0.000000000000031 Root 81 : 5.785709452204294 Change is 0.000000000000072 Root 82 : 5.790985490530145 Change is -0.000000000000060 Root 83 : 5.877650989025932 Change is -0.000000000000520 Root 84 : 5.890179045127314 Change is -0.000000000012186 Root 85 : 5.942656796308044 Change is -0.000000000000569 Root 86 : 5.950936218606516 Change is -0.000000000000103 Root 87 : 6.024200952132738 Change is -0.000000000000027 Root 88 : 6.025133619012989 Change is -0.000000000000055 Root 89 : 6.033354976619153 Change is -0.000000000000616 Root 90 : 6.065643353491097 Change is -0.000000000072336 Root 91 : 6.071852350138260 Change is -0.000000000003287 Root 92 : 6.107183889905500 Change is -0.000000000000781 Root 93 : 6.127041535803743 Change is -0.000000000000107 Root 94 : 6.130417190925523 Change is -0.000000000000028 Root 95 : 6.157081603392668 Change is -0.000000000000326 Root 96 : 6.159465482978283 Change is 0.000000000000054 Root 97 : 6.199331618912657 Change is -0.000000000000050 Root 98 : 6.219584309713326 Change is -0.000000000000082 Root 99 : 6.278337792480554 Change is -0.000000000025714 Root 100 : 6.297193665935138 Change is -0.000000000021902 Iteration 11 Dimension 745 NMult 7871 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001002160703 Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000015421 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000173640 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.000001000067513 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000022552 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000071931 Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000128749 Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000007245 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000072302 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000081691 Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000130353 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000007302 Root 77 not converged, maximum delta is 0.000001001218535 Root 78 not converged, maximum delta is 0.000001001479023 Root 79 not converged, maximum delta is 0.000001000022153 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000118897 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000175935 Root 84 not converged, maximum delta is 0.000001000695342 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000043494 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001006030380 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001006187568 Root 100 not converged, maximum delta is 0.000003025233273 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437298 Change is -0.000000000000195 Root 2 : 0.879666641306120 Change is 0.000000000000482 Root 3 : 1.262067395218290 Change is -0.000000000000069 Root 4 : 1.278512338761293 Change is -0.000000000000856 Root 5 : 1.569823465757393 Change is -0.000000000000002 Root 6 : 2.397375241214358 Change is -0.000000000000008 Root 7 : 2.403170648689069 Change is 0.000000000000113 Root 8 : 2.459710147095498 Change is -0.000000000000068 Root 9 : 2.608493175101278 Change is 0.000000000000142 Root 10 : 2.623556267384020 Change is -0.000000000000116 Root 11 : 2.633418801103693 Change is -0.000000000000131 Root 12 : 2.633927845501092 Change is -0.000000000000106 Root 13 : 2.637215966223269 Change is 0.000000000000017 Root 14 : 2.958271941738270 Change is 0.000000000000142 Root 15 : 2.960623558001055 Change is 0.000000000000110 Root 16 : 3.073883791263424 Change is 0.000000000000262 Root 17 : 3.251797783348054 Change is -0.000000000000125 Root 18 : 3.252149561932925 Change is -0.000000000000051 Root 19 : 3.255018631368918 Change is 0.000000000000024 Root 20 : 3.273130179419593 Change is 0.000000000000128 Root 21 : 3.438756965081306 Change is 0.000000000000060 Root 22 : 3.589299491599825 Change is -0.000000000000107 Root 23 : 3.681235206644990 Change is -0.000000000000119 Root 24 : 3.710340585086678 Change is -0.000000000000048 Root 25 : 3.721139930636191 Change is -0.000000000000022 Root 26 : 3.766371687910209 Change is -0.000000000000014 Root 27 : 3.871945556366312 Change is 0.000000000000027 Root 28 : 4.032223870282090 Change is -0.000000000000030 Root 29 : 4.034585342273306 Change is 0.000000000000062 Root 30 : 4.070860264908582 Change is 0.000000000000011 Root 31 : 4.128345307862438 Change is -0.000000000000217 Root 32 : 4.232456782387030 Change is -0.000000000000002 Root 33 : 4.248704941937918 Change is 0.000000000000003 Root 34 : 4.263755326762364 Change is -0.000000000000094 Root 35 : 4.267283000051536 Change is 0.000000000000076 Root 36 : 4.289231550723343 Change is 0.000000000000035 Root 37 : 4.405490772638793 Change is -0.000000000000028 Root 38 : 4.410872263764710 Change is -0.000000000000014 Root 39 : 4.445526417292898 Change is -0.000000000000785 Root 40 : 4.452597458295431 Change is -0.000000000000291 Root 41 : 4.458655852155680 Change is 0.000000000000072 Root 42 : 4.460080490552500 Change is 0.000000000000007 Root 43 : 4.583445369501595 Change is 0.000000000000057 Root 44 : 4.584109276512751 Change is 0.000000000000024 Root 45 : 4.585808618683785 Change is 0.000000000000042 Root 46 : 4.665285003691703 Change is 0.000000000000028 Root 47 : 4.709828455421298 Change is -0.000000000000042 Root 48 : 4.740061714184103 Change is -0.000000000000052 Root 49 : 4.748756711332594 Change is -0.000000000000073 Root 50 : 4.753079741121936 Change is 0.000000000000051 Root 51 : 4.757651993865063 Change is 0.000000000000001 Root 52 : 4.769405185999042 Change is -0.000000000000027 Root 53 : 4.879728777636045 Change is 0.000000000000010 Root 54 : 4.902335537521053 Change is 0.000000000000005 Root 55 : 4.911685567172702 Change is -0.000000000000029 Root 56 : 4.934773813415668 Change is -0.000000000000057 Root 57 : 4.963679596058937 Change is -0.000000000000259 Root 58 : 5.013685934617263 Change is -0.000000000000110 Root 59 : 5.017720537888416 Change is -0.000000000000027 Root 60 : 5.027910550031073 Change is -0.000000000000017 Root 61 : 5.062451436019447 Change is -0.000000000000216 Root 62 : 5.068581364972349 Change is 0.000000000000060 Root 63 : 5.076537217243493 Change is -0.000000000000066 Root 64 : 5.189708356690200 Change is -0.000000000000002 Root 65 : 5.233433756846136 Change is -0.000000000000102 Root 66 : 5.263467944263513 Change is -0.000000000000024 Root 67 : 5.282734393273435 Change is -0.000000000000238 Root 68 : 5.325664035932241 Change is -0.000000000000012 Root 69 : 5.342385715613823 Change is -0.000000000000016 Root 70 : 5.483523702855870 Change is -0.000000000000012 Root 71 : 5.497186053144341 Change is 0.000000000000038 Root 72 : 5.532203214111069 Change is -0.000000000000795 Root 73 : 5.620806990489785 Change is -0.000000000000504 Root 74 : 5.638023644588734 Change is -0.000000000000060 Root 75 : 5.638830711534453 Change is -0.000000000000319 Root 76 : 5.667133682463056 Change is -0.000000000000369 Root 77 : 5.673955397731104 Change is -0.000000000000088 Root 78 : 5.739325518522594 Change is 0.000000000000035 Root 79 : 5.751893481802819 Change is 0.000000000000005 Root 80 : 5.763152290831524 Change is -0.000000000000431 Root 81 : 5.785709452204235 Change is -0.000000000000059 Root 82 : 5.790985490530097 Change is -0.000000000000047 Root 83 : 5.877650989024496 Change is -0.000000000001437 Root 84 : 5.890179045115194 Change is -0.000000000012120 Root 85 : 5.942656796308063 Change is 0.000000000000019 Root 86 : 5.950936218606346 Change is -0.000000000000170 Root 87 : 6.024200952132753 Change is 0.000000000000014 Root 88 : 6.025133619013056 Change is 0.000000000000067 Root 89 : 6.033354976619099 Change is -0.000000000000053 Root 90 : 6.065643353458384 Change is -0.000000000032713 Root 91 : 6.071852350135742 Change is -0.000000000002519 Root 92 : 6.107183889904026 Change is -0.000000000001474 Root 93 : 6.127041535803659 Change is -0.000000000000084 Root 94 : 6.130417190925598 Change is 0.000000000000076 Root 95 : 6.157081603392689 Change is 0.000000000000022 Root 96 : 6.159465482978234 Change is -0.000000000000048 Root 97 : 6.199331618912627 Change is -0.000000000000030 Root 98 : 6.219584309713324 Change is -0.000000000000002 Root 99 : 6.278337792473556 Change is -0.000000000006998 Root 100 : 6.297193665910277 Change is -0.000000000024861 Iteration 12 Dimension 766 NMult 7892 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 0.000001000001607 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000016153 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000189293 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000080754 Root 23 not converged, maximum delta is 0.000001000059575 Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000089551 Root 32 not converged, maximum delta is 0.000001000027007 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000215829 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000084620 Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000007243 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000079165 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000288131 Root 77 not converged, maximum delta is 0.000001000053354 Root 78 not converged, maximum delta is 0.000001000324934 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000244530 Root 81 not converged, maximum delta is 0.000001000091275 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001003722686 Root 84 not converged, maximum delta is 0.000001003294184 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000153813 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001010199103 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000410639 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001002232081 Root 100 not converged, maximum delta is 0.000003549384207 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437186 Change is -0.000000000000112 Root 2 : 0.879666641305243 Change is -0.000000000000877 Root 3 : 1.262067395218135 Change is -0.000000000000155 Root 4 : 1.278512338761447 Change is 0.000000000000154 Root 5 : 1.569823465756987 Change is -0.000000000000406 Root 6 : 2.397375241214090 Change is -0.000000000000268 Root 7 : 2.403170648688828 Change is -0.000000000000242 Root 8 : 2.459710147095358 Change is -0.000000000000140 Root 9 : 2.608493175100842 Change is -0.000000000000436 Root 10 : 2.623556267383721 Change is -0.000000000000300 Root 11 : 2.633418801103697 Change is 0.000000000000005 Root 12 : 2.633927845500857 Change is -0.000000000000235 Root 13 : 2.637215966223065 Change is -0.000000000000204 Root 14 : 2.958271941738285 Change is 0.000000000000014 Root 15 : 2.960623558000893 Change is -0.000000000000162 Root 16 : 3.073883791263072 Change is -0.000000000000353 Root 17 : 3.251797783347808 Change is -0.000000000000246 Root 18 : 3.252149561933064 Change is 0.000000000000139 Root 19 : 3.255018631368761 Change is -0.000000000000157 Root 20 : 3.273130179419349 Change is -0.000000000000244 Root 21 : 3.438756965080931 Change is -0.000000000000375 Root 22 : 3.589299491599736 Change is -0.000000000000089 Root 23 : 3.681235206644956 Change is -0.000000000000033 Root 24 : 3.710340585086650 Change is -0.000000000000028 Root 25 : 3.721139930636012 Change is -0.000000000000179 Root 26 : 3.766371687910144 Change is -0.000000000000064 Root 27 : 3.871945556366247 Change is -0.000000000000066 Root 28 : 4.032223870281967 Change is -0.000000000000123 Root 29 : 4.034585342273076 Change is -0.000000000000230 Root 30 : 4.070860264908347 Change is -0.000000000000234 Root 31 : 4.128345307862260 Change is -0.000000000000178 Root 32 : 4.232456782383879 Change is -0.000000000003152 Root 33 : 4.248704941937748 Change is -0.000000000000169 Root 34 : 4.263755326761989 Change is -0.000000000000376 Root 35 : 4.267283000051264 Change is -0.000000000000272 Root 36 : 4.289231550723136 Change is -0.000000000000207 Root 37 : 4.405490772638706 Change is -0.000000000000087 Root 38 : 4.410872263764549 Change is -0.000000000000161 Root 39 : 4.445526417292797 Change is -0.000000000000101 Root 40 : 4.452597458295358 Change is -0.000000000000073 Root 41 : 4.458655852155514 Change is -0.000000000000167 Root 42 : 4.460080490552348 Change is -0.000000000000152 Root 43 : 4.583445369501450 Change is -0.000000000000144 Root 44 : 4.584109276512612 Change is -0.000000000000140 Root 45 : 4.585808618683655 Change is -0.000000000000131 Root 46 : 4.665285003691585 Change is -0.000000000000118 Root 47 : 4.709828455421244 Change is -0.000000000000054 Root 48 : 4.740061714184024 Change is -0.000000000000079 Root 49 : 4.748756711332447 Change is -0.000000000000147 Root 50 : 4.753079741121797 Change is -0.000000000000139 Root 51 : 4.757651993864951 Change is -0.000000000000113 Root 52 : 4.769405185998746 Change is -0.000000000000295 Root 53 : 4.879728777635933 Change is -0.000000000000112 Root 54 : 4.902335537520458 Change is -0.000000000000594 Root 55 : 4.911685567172575 Change is -0.000000000000127 Root 56 : 4.934773813415551 Change is -0.000000000000117 Root 57 : 4.963679596058648 Change is -0.000000000000289 Root 58 : 5.013685934617201 Change is -0.000000000000062 Root 59 : 5.017720537888265 Change is -0.000000000000151 Root 60 : 5.027910550030990 Change is -0.000000000000084 Root 61 : 5.062451436019348 Change is -0.000000000000099 Root 62 : 5.068581364972188 Change is -0.000000000000160 Root 63 : 5.076537217243450 Change is -0.000000000000043 Root 64 : 5.189708356690078 Change is -0.000000000000122 Root 65 : 5.233433756845976 Change is -0.000000000000160 Root 66 : 5.263467944263428 Change is -0.000000000000085 Root 67 : 5.282734393273322 Change is -0.000000000000113 Root 68 : 5.325664035932104 Change is -0.000000000000137 Root 69 : 5.342385715613496 Change is -0.000000000000328 Root 70 : 5.483523702855750 Change is -0.000000000000121 Root 71 : 5.497186053144214 Change is -0.000000000000128 Root 72 : 5.532203214110710 Change is -0.000000000000359 Root 73 : 5.620806990489311 Change is -0.000000000000474 Root 74 : 5.638023644588523 Change is -0.000000000000211 Root 75 : 5.638830711534033 Change is -0.000000000000421 Root 76 : 5.667133682462722 Change is -0.000000000000334 Root 77 : 5.673955397729466 Change is -0.000000000001639 Root 78 : 5.739325518522321 Change is -0.000000000000273 Root 79 : 5.751893481802255 Change is -0.000000000000564 Root 80 : 5.763152290831361 Change is -0.000000000000164 Root 81 : 5.785709452203664 Change is -0.000000000000572 Root 82 : 5.790985490529859 Change is -0.000000000000239 Root 83 : 5.877650989015957 Change is -0.000000000008538 Root 84 : 5.890179045103938 Change is -0.000000000011256 Root 85 : 5.942656796307813 Change is -0.000000000000250 Root 86 : 5.950936218605926 Change is -0.000000000000421 Root 87 : 6.024200952132615 Change is -0.000000000000138 Root 88 : 6.025133619012831 Change is -0.000000000000226 Root 89 : 6.033354976618892 Change is -0.000000000000208 Root 90 : 6.065643353446821 Change is -0.000000000011563 Root 91 : 6.071852350135121 Change is -0.000000000000620 Root 92 : 6.107183889903665 Change is -0.000000000000361 Root 93 : 6.127041535803595 Change is -0.000000000000065 Root 94 : 6.130417190925296 Change is -0.000000000000302 Root 95 : 6.157081603392493 Change is -0.000000000000196 Root 96 : 6.159465482978049 Change is -0.000000000000186 Root 97 : 6.199331618912471 Change is -0.000000000000156 Root 98 : 6.219584309713173 Change is -0.000000000000151 Root 99 : 6.278337792470651 Change is -0.000000000002905 Root 100 : 6.297193665881879 Change is -0.000000000028398 Iteration 13 Dimension 786 NMult 7912 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000748381 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000416613 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000034076 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000080656 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000172423 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000026814 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000247168 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000073160 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000002742 Root 75 not converged, maximum delta is 0.000001000155497 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000022934 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000016326 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000176143 Root 84 not converged, maximum delta is 0.000001000447856 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003255027 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000004367485468 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036436619 Change is -0.000000000000567 Root 2 : 0.879666641304677 Change is -0.000000000000566 Root 3 : 1.262067395217514 Change is -0.000000000000621 Root 4 : 1.278512338760947 Change is -0.000000000000499 Root 5 : 1.569823465757211 Change is 0.000000000000224 Root 6 : 2.397375241214058 Change is -0.000000000000032 Root 7 : 2.403170648688621 Change is -0.000000000000207 Root 8 : 2.459710147095498 Change is 0.000000000000139 Root 9 : 2.608493175101086 Change is 0.000000000000244 Root 10 : 2.623556267383763 Change is 0.000000000000043 Root 11 : 2.633418801103664 Change is -0.000000000000033 Root 12 : 2.633927845500874 Change is 0.000000000000017 Root 13 : 2.637215966223100 Change is 0.000000000000034 Root 14 : 2.958271941737801 Change is -0.000000000000483 Root 15 : 2.960623558000774 Change is -0.000000000000119 Root 16 : 3.073883791263127 Change is 0.000000000000056 Root 17 : 3.251797783347863 Change is 0.000000000000055 Root 18 : 3.252149561932921 Change is -0.000000000000143 Root 19 : 3.255018631368800 Change is 0.000000000000040 Root 20 : 3.273130179419439 Change is 0.000000000000090 Root 21 : 3.438756965080888 Change is -0.000000000000043 Root 22 : 3.589299491599066 Change is -0.000000000000670 Root 23 : 3.681235206644534 Change is -0.000000000000423 Root 24 : 3.710340585086676 Change is 0.000000000000026 Root 25 : 3.721139930635987 Change is -0.000000000000024 Root 26 : 3.766371687910174 Change is 0.000000000000029 Root 27 : 3.871945556366256 Change is 0.000000000000009 Root 28 : 4.032223870281941 Change is -0.000000000000026 Root 29 : 4.034585342273195 Change is 0.000000000000119 Root 30 : 4.070860264908313 Change is -0.000000000000035 Root 31 : 4.128345307862117 Change is -0.000000000000144 Root 32 : 4.232456782383434 Change is -0.000000000000444 Root 33 : 4.248704941937583 Change is -0.000000000000165 Root 34 : 4.263755326761975 Change is -0.000000000000014 Root 35 : 4.267283000051201 Change is -0.000000000000063 Root 36 : 4.289231550723017 Change is -0.000000000000119 Root 37 : 4.405490772638637 Change is -0.000000000000069 Root 38 : 4.410872263764470 Change is -0.000000000000079 Root 39 : 4.445526417292726 Change is -0.000000000000071 Root 40 : 4.452597458295330 Change is -0.000000000000027 Root 41 : 4.458655852155470 Change is -0.000000000000044 Root 42 : 4.460080490552286 Change is -0.000000000000062 Root 43 : 4.583445369501416 Change is -0.000000000000034 Root 44 : 4.584109276512498 Change is -0.000000000000113 Root 45 : 4.585808618683321 Change is -0.000000000000335 Root 46 : 4.665285003691555 Change is -0.000000000000029 Root 47 : 4.709828455421211 Change is -0.000000000000033 Root 48 : 4.740061714184000 Change is -0.000000000000023 Root 49 : 4.748756711332453 Change is 0.000000000000005 Root 50 : 4.753079741121732 Change is -0.000000000000066 Root 51 : 4.757651993864919 Change is -0.000000000000032 Root 52 : 4.769405185998660 Change is -0.000000000000086 Root 53 : 4.879728777635862 Change is -0.000000000000072 Root 54 : 4.902335537520361 Change is -0.000000000000097 Root 55 : 4.911685567172451 Change is -0.000000000000125 Root 56 : 4.934773813415473 Change is -0.000000000000077 Root 57 : 4.963679596058559 Change is -0.000000000000089 Root 58 : 5.013685934617194 Change is -0.000000000000007 Root 59 : 5.017720537888300 Change is 0.000000000000035 Root 60 : 5.027910550030918 Change is -0.000000000000072 Root 61 : 5.062451436019307 Change is -0.000000000000042 Root 62 : 5.068581364972070 Change is -0.000000000000119 Root 63 : 5.076537217243390 Change is -0.000000000000060 Root 64 : 5.189708356690049 Change is -0.000000000000029 Root 65 : 5.233433756845955 Change is -0.000000000000020 Root 66 : 5.263467944263334 Change is -0.000000000000094 Root 67 : 5.282734393273287 Change is -0.000000000000035 Root 68 : 5.325664035932015 Change is -0.000000000000089 Root 69 : 5.342385715613535 Change is 0.000000000000039 Root 70 : 5.483523702855752 Change is 0.000000000000002 Root 71 : 5.497186053144136 Change is -0.000000000000078 Root 72 : 5.532203214110694 Change is -0.000000000000017 Root 73 : 5.620806990488711 Change is -0.000000000000600 Root 74 : 5.638023644588153 Change is -0.000000000000370 Root 75 : 5.638830711533840 Change is -0.000000000000193 Root 76 : 5.667133682462496 Change is -0.000000000000226 Root 77 : 5.673955397729024 Change is -0.000000000000442 Root 78 : 5.739325518522180 Change is -0.000000000000141 Root 79 : 5.751893481802208 Change is -0.000000000000047 Root 80 : 5.763152290831003 Change is -0.000000000000357 Root 81 : 5.785709452203553 Change is -0.000000000000110 Root 82 : 5.790985490529810 Change is -0.000000000000050 Root 83 : 5.877650989011123 Change is -0.000000000004835 Root 84 : 5.890179045093144 Change is -0.000000000010794 Root 85 : 5.942656796307586 Change is -0.000000000000227 Root 86 : 5.950936218605691 Change is -0.000000000000234 Root 87 : 6.024200952132530 Change is -0.000000000000085 Root 88 : 6.025133619012745 Change is -0.000000000000085 Root 89 : 6.033354976618838 Change is -0.000000000000054 Root 90 : 6.065643353442228 Change is -0.000000000004593 Root 91 : 6.071852350134764 Change is -0.000000000000357 Root 92 : 6.107183889903506 Change is -0.000000000000159 Root 93 : 6.127041535803413 Change is -0.000000000000181 Root 94 : 6.130417190925251 Change is -0.000000000000045 Root 95 : 6.157081603392426 Change is -0.000000000000066 Root 96 : 6.159465482978011 Change is -0.000000000000038 Root 97 : 6.199331618911999 Change is -0.000000000000473 Root 98 : 6.219584309713063 Change is -0.000000000000110 Root 99 : 6.278337792470077 Change is -0.000000000000575 Root 100 : 6.297193665848965 Change is -0.000000000032914 Iteration 14 Dimension 799 NMult 7925 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000002279 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001007624961 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000084051 Root 24 not converged, maximum delta is 0.000001000268226 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001007276517 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000219177 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000029117 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000002752 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000044912 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000520566 Root 84 not converged, maximum delta is 0.000001002132687 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000152306 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000004950709644 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437406 Change is 0.000000000000787 Root 2 : 0.879666641305406 Change is 0.000000000000729 Root 3 : 1.262067395217758 Change is 0.000000000000244 Root 4 : 1.278512338760842 Change is -0.000000000000105 Root 5 : 1.569823465757017 Change is -0.000000000000194 Root 6 : 2.397375241214200 Change is 0.000000000000142 Root 7 : 2.403170648688180 Change is -0.000000000000440 Root 8 : 2.459710147095406 Change is -0.000000000000091 Root 9 : 2.608493175100731 Change is -0.000000000000355 Root 10 : 2.623556267383554 Change is -0.000000000000210 Root 11 : 2.633418801103455 Change is -0.000000000000208 Root 12 : 2.633927845500676 Change is -0.000000000000198 Root 13 : 2.637215966222983 Change is -0.000000000000117 Root 14 : 2.958271941737670 Change is -0.000000000000131 Root 15 : 2.960623558000600 Change is -0.000000000000174 Root 16 : 3.073883791263170 Change is 0.000000000000043 Root 17 : 3.251797783347734 Change is -0.000000000000129 Root 18 : 3.252149561932815 Change is -0.000000000000106 Root 19 : 3.255018631368703 Change is -0.000000000000097 Root 20 : 3.273130179419229 Change is -0.000000000000210 Root 21 : 3.438756965080964 Change is 0.000000000000076 Root 22 : 3.589299491598866 Change is -0.000000000000200 Root 23 : 3.681235206644371 Change is -0.000000000000163 Root 24 : 3.710340585086376 Change is -0.000000000000300 Root 25 : 3.721139930635833 Change is -0.000000000000155 Root 26 : 3.766371687909979 Change is -0.000000000000195 Root 27 : 3.871945556365807 Change is -0.000000000000449 Root 28 : 4.032223870281874 Change is -0.000000000000066 Root 29 : 4.034585342273062 Change is -0.000000000000134 Root 30 : 4.070860264908284 Change is -0.000000000000029 Root 31 : 4.128345307862081 Change is -0.000000000000035 Root 32 : 4.232456782383351 Change is -0.000000000000084 Root 33 : 4.248704941937550 Change is -0.000000000000033 Root 34 : 4.263755326761871 Change is -0.000000000000104 Root 35 : 4.267283000051187 Change is -0.000000000000014 Root 36 : 4.289231550722979 Change is -0.000000000000037 Root 37 : 4.405490772638551 Change is -0.000000000000086 Root 38 : 4.410872263764496 Change is 0.000000000000026 Root 39 : 4.445526417292672 Change is -0.000000000000054 Root 40 : 4.452597458295308 Change is -0.000000000000023 Root 41 : 4.458655852155518 Change is 0.000000000000048 Root 42 : 4.460080490552061 Change is -0.000000000000225 Root 43 : 4.583445369501332 Change is -0.000000000000085 Root 44 : 4.584109276512502 Change is 0.000000000000004 Root 45 : 4.585808618683260 Change is -0.000000000000060 Root 46 : 4.665285003691467 Change is -0.000000000000088 Root 47 : 4.709828455421093 Change is -0.000000000000119 Root 48 : 4.740061714183902 Change is -0.000000000000098 Root 49 : 4.748756711332330 Change is -0.000000000000122 Root 50 : 4.753079741121645 Change is -0.000000000000086 Root 51 : 4.757651993864840 Change is -0.000000000000079 Root 52 : 4.769405185998567 Change is -0.000000000000094 Root 53 : 4.879728777635865 Change is 0.000000000000003 Root 54 : 4.902335537520274 Change is -0.000000000000087 Root 55 : 4.911685567172400 Change is -0.000000000000051 Root 56 : 4.934773813415366 Change is -0.000000000000108 Root 57 : 4.963679596058457 Change is -0.000000000000102 Root 58 : 5.013685934617148 Change is -0.000000000000047 Root 59 : 5.017720537888242 Change is -0.000000000000058 Root 60 : 5.027910550030930 Change is 0.000000000000012 Root 61 : 5.062451436019217 Change is -0.000000000000090 Root 62 : 5.068581364972021 Change is -0.000000000000050 Root 63 : 5.076537217243294 Change is -0.000000000000097 Root 64 : 5.189708356689962 Change is -0.000000000000088 Root 65 : 5.233433756845945 Change is -0.000000000000011 Root 66 : 5.263467944263302 Change is -0.000000000000032 Root 67 : 5.282734393273276 Change is -0.000000000000011 Root 68 : 5.325664035931988 Change is -0.000000000000028 Root 69 : 5.342385715613410 Change is -0.000000000000125 Root 70 : 5.483523702855705 Change is -0.000000000000047 Root 71 : 5.497186053144133 Change is -0.000000000000003 Root 72 : 5.532203214110612 Change is -0.000000000000082 Root 73 : 5.620806990487338 Change is -0.000000000001372 Root 74 : 5.638023644588147 Change is -0.000000000000006 Root 75 : 5.638830711533347 Change is -0.000000000000492 Root 76 : 5.667133682462461 Change is -0.000000000000034 Root 77 : 5.673955397728968 Change is -0.000000000000055 Root 78 : 5.739325518522075 Change is -0.000000000000104 Root 79 : 5.751893481802107 Change is -0.000000000000102 Root 80 : 5.763152290830710 Change is -0.000000000000292 Root 81 : 5.785709452203633 Change is 0.000000000000079 Root 82 : 5.790985490529668 Change is -0.000000000000142 Root 83 : 5.877650989009311 Change is -0.000000000001811 Root 84 : 5.890179045086413 Change is -0.000000000006732 Root 85 : 5.942656796307569 Change is -0.000000000000017 Root 86 : 5.950936218605611 Change is -0.000000000000080 Root 87 : 6.024200952132508 Change is -0.000000000000022 Root 88 : 6.025133619012522 Change is -0.000000000000224 Root 89 : 6.033354976618741 Change is -0.000000000000097 Root 90 : 6.065643353440289 Change is -0.000000000001940 Root 91 : 6.071852350134693 Change is -0.000000000000070 Root 92 : 6.107183889903484 Change is -0.000000000000022 Root 93 : 6.127041535803175 Change is -0.000000000000239 Root 94 : 6.130417190925176 Change is -0.000000000000075 Root 95 : 6.157081603392371 Change is -0.000000000000057 Root 96 : 6.159465482977937 Change is -0.000000000000074 Root 97 : 6.199331618911983 Change is -0.000000000000016 Root 98 : 6.219584309713049 Change is -0.000000000000014 Root 99 : 6.278337792469970 Change is -0.000000000000106 Root 100 : 6.297193665813476 Change is -0.000000000035489 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 113 NMult 8038 Excitation Energies [eV] at current iteration: Root 1 : 0.864232196343861 Root 2 : 0.879666808287548 Root 3 : 1.262067549546243 Root 4 : 1.278512485151599 Root 5 : 1.569823625983129 Root 6 : 2.397375399305526 Root 7 : 2.403170790277972 Root 8 : 2.459710297633233 Root 9 : 2.608493339161742 Root 10 : 2.623556434411394 Root 11 : 2.633418945221126 Root 12 : 2.633927979192826 Root 13 : 2.637216111948058 Root 14 : 2.958272083196908 Root 15 : 2.960623697934460 Root 16 : 3.073883948167142 Root 17 : 3.251797911274338 Root 18 : 3.252149696242220 Root 19 : 3.255018761363966 Root 20 : 3.273130338109891 Root 21 : 3.438757117915674 Root 22 : 3.589299635873513 Root 23 : 3.681235363907044 Root 24 : 3.710340738214252 Root 25 : 3.721140077166350 Root 26 : 3.766371836924673 Root 27 : 3.871945716282592 Root 28 : 4.032224019446714 Root 29 : 4.034585481847210 Root 30 : 4.070860414457388 Root 31 : 4.128345454633135 Root 32 : 4.232456948524582 Root 33 : 4.248705099304407 Root 34 : 4.263755466742262 Root 35 : 4.267283141087800 Root 36 : 4.289231707748302 Root 37 : 4.405490949077054 Root 38 : 4.410872429901057 Root 39 : 4.445526562258295 Root 40 : 4.452597590726771 Root 41 : 4.458655969082997 Root 42 : 4.460080652265296 Root 43 : 4.583445507013919 Root 44 : 4.584109405023204 Root 45 : 4.585808731827778 Root 46 : 4.665285149188464 Root 47 : 4.709828610084152 Root 48 : 4.740061877281144 Root 49 : 4.748756859489461 Root 50 : 4.753079894023712 Root 51 : 4.757652153422018 Root 52 : 4.769405335060221 Root 53 : 4.879728907019364 Root 54 : 4.902335688010282 Root 55 : 4.911685713554693 Root 56 : 4.934773976036038 Root 57 : 4.963679752427064 Root 58 : 5.013686078709814 Root 59 : 5.017720686015192 Root 60 : 5.027910707045723 Root 61 : 5.062451582523456 Root 62 : 5.068581507165804 Root 63 : 5.076537375588523 Root 64 : 5.189708508645314 Root 65 : 5.233433902971012 Root 66 : 5.263468087263163 Root 67 : 5.282734533262182 Root 68 : 5.325664184647835 Root 69 : 5.342385868370003 Root 70 : 5.483523871636305 Root 71 : 5.497186215301420 Root 72 : 5.532203366797993 Root 73 : 5.620807137192654 Root 74 : 5.638023797133354 Root 75 : 5.638830879534460 Root 76 : 5.667133829357417 Root 77 : 5.673955564502908 Root 78 : 5.739325681854221 Root 79 : 5.751893641058569 Root 80 : 5.763152461205004 Root 81 : 5.785709604091492 Root 82 : 5.790985637401080 Root 83 : 5.877651145687805 Root 84 : 5.890179193214951 Root 85 : 5.942656962317478 Root 86 : 5.950936377827993 Root 87 : 6.024201099235044 Root 88 : 6.025133746810693 Root 89 : 6.033355122900158 Root 90 : 6.065643505233822 Root 91 : 6.071852507228011 Root 92 : 6.107184050199570 Root 93 : 6.127041669303302 Root 94 : 6.130417329400453 Root 95 : 6.157081742882839 Root 96 : 6.159465625236167 Root 97 : 6.199331771148534 Root 98 : 6.219584453041054 Root 99 : 6.278337948927631 Root 100 : 6.297193794566226 Iteration 2 Dimension 213 NMult 8138 Root 1 not converged, maximum delta is 0.000001064040470 Root 2 not converged, maximum delta is 0.000001060766766 Root 3 not converged, maximum delta is 0.000001095722976 Root 4 not converged, maximum delta is 0.000001078639247 Root 5 not converged, maximum delta is 0.000001079507635 Root 6 not converged, maximum delta is 0.000001099074029 Root 7 not converged, maximum delta is 0.000001064501780 Root 8 not converged, maximum delta is 0.000001130719056 Root 9 not converged, maximum delta is 0.000001065970744 Root 10 not converged, maximum delta is 0.000001043726899 Root 11 not converged, maximum delta is 0.000007804500872 Root 12 not converged, maximum delta is 0.000008208761728 Root 13 not converged, maximum delta is 0.000001025152800 Root 14 not converged, maximum delta is 0.000001050581440 Root 15 not converged, maximum delta is 0.000001078875856 Root 16 not converged, maximum delta is 0.000001054139436 Root 17 not converged, maximum delta is 0.000002671224562 Root 18 not converged, maximum delta is 0.000002772949891 Root 19 not converged, maximum delta is 0.000002314887889 Root 20 not converged, maximum delta is 0.000001090717294 Root 21 not converged, maximum delta is 0.000001035237845 Root 22 not converged, maximum delta is 0.000001098309370 Root 23 not converged, maximum delta is 0.000001101217176 Root 24 not converged, maximum delta is 0.000001056959965 Root 25 not converged, maximum delta is 0.000001050722778 Root 26 not converged, maximum delta is 0.000001031864696 Root 27 not converged, maximum delta is 0.000001183070579 Root 28 not converged, maximum delta is 0.000001049505059 Root 29 not converged, maximum delta is 0.000001166884096 Root 30 not converged, maximum delta is 0.000001089909996 Root 31 not converged, maximum delta is 0.000001050764306 Root 32 not converged, maximum delta is 0.000001103247283 Root 33 not converged, maximum delta is 0.000001044433528 Root 34 not converged, maximum delta is 0.000001021558773 Root 35 not converged, maximum delta is 0.000001041251983 Root 36 not converged, maximum delta is 0.000001048946997 Root 37 not converged, maximum delta is 0.000001442093505 Root 38 not converged, maximum delta is 0.000001431781699 Root 39 not converged, maximum delta is 0.000027239725893 Root 40 not converged, maximum delta is 0.000001570202468 Root 41 not converged, maximum delta is 0.000002715814982 Root 42 not converged, maximum delta is 0.000003346623759 Root 43 not converged, maximum delta is 0.000011419970281 Root 44 not converged, maximum delta is 0.000011796127469 Root 45 not converged, maximum delta is 0.000003488357933 Root 46 not converged, maximum delta is 0.000001092669302 Root 47 not converged, maximum delta is 0.000001094602047 Root 48 not converged, maximum delta is 0.000001037885134 Root 49 not converged, maximum delta is 0.000001143701896 Root 50 not converged, maximum delta is 0.000001068377255 Root 51 not converged, maximum delta is 0.000001143602187 Root 52 not converged, maximum delta is 0.000001101000328 Root 53 not converged, maximum delta is 0.000001158797977 Root 54 not converged, maximum delta is 0.000001110264585 Root 55 not converged, maximum delta is 0.000001035400008 Root 56 not converged, maximum delta is 0.000001056043549 Root 57 not converged, maximum delta is 0.000001076201733 Root 58 not converged, maximum delta is 0.000002847539279 Root 59 not converged, maximum delta is 0.000002502855455 Root 60 not converged, maximum delta is 0.000001072639603 Root 61 not converged, maximum delta is 0.000001033017997 Root 62 not converged, maximum delta is 0.000001048638356 Root 63 not converged, maximum delta is 0.000001041647994 Root 64 not converged, maximum delta is 0.000001038659382 Root 65 not converged, maximum delta is 0.000001090157694 Root 66 not converged, maximum delta is 0.000001087755277 Root 67 not converged, maximum delta is 0.000001160753726 Root 68 not converged, maximum delta is 0.000001314227911 Root 69 not converged, maximum delta is 0.000001098442832 Root 70 not converged, maximum delta is 0.000001073514563 Root 71 not converged, maximum delta is 0.000001071195956 Root 72 not converged, maximum delta is 0.000001085468608 Root 73 not converged, maximum delta is 0.000001085310263 Root 74 not converged, maximum delta is 0.000001445994446 Root 75 not converged, maximum delta is 0.000001848517449 Root 76 not converged, maximum delta is 0.000001089919271 Root 77 not converged, maximum delta is 0.000001368578218 Root 78 not converged, maximum delta is 0.000001424285183 Root 79 not converged, maximum delta is 0.000001025388905 Root 80 not converged, maximum delta is 0.000001394182939 Root 81 not converged, maximum delta is 0.000001114752293 Root 82 not converged, maximum delta is 0.000001414962167 Root 83 not converged, maximum delta is 0.000006404939804 Root 84 not converged, maximum delta is 0.000001516431878 Root 85 not converged, maximum delta is 0.000002651130028 Root 86 not converged, maximum delta is 0.000001103012753 Root 87 not converged, maximum delta is 0.000003045441564 Root 88 not converged, maximum delta is 0.000001049720515 Root 89 not converged, maximum delta is 0.000001242448623 Root 90 not converged, maximum delta is 0.000006605555035 Root 91 not converged, maximum delta is 0.000008248861719 Root 92 not converged, maximum delta is 0.000022480206191 Root 93 not converged, maximum delta is 0.000004126413782 Root 94 not converged, maximum delta is 0.000001181568544 Root 95 not converged, maximum delta is 0.000001038702614 Root 96 not converged, maximum delta is 0.000001019971486 Root 97 not converged, maximum delta is 0.000001048031571 Root 98 not converged, maximum delta is 0.000001049492356 Root 99 not converged, maximum delta is 0.000005865152019 Root 100 not converged, maximum delta is 0.000005272566778 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036784360 Change is -0.000000159559501 Root 2 : 0.879666641712431 Change is -0.000000166575117 Root 3 : 1.262067395622231 Change is -0.000000153924011 Root 4 : 1.278512339198390 Change is -0.000000145953209 Root 5 : 1.569823466206922 Change is -0.000000159776207 Root 6 : 2.397375241581547 Change is -0.000000157723979 Root 7 : 2.403170649051352 Change is -0.000000141226620 Root 8 : 2.459710147683482 Change is -0.000000149949751 Root 9 : 2.608493175444557 Change is -0.000000163717185 Root 10 : 2.623556267756678 Change is -0.000000166654715 Root 11 : 2.633418801380983 Change is -0.000000143840143 Root 12 : 2.633927845730156 Change is -0.000000133462669 Root 13 : 2.637215966496197 Change is -0.000000145451861 Root 14 : 2.958271942002690 Change is -0.000000141194219 Root 15 : 2.960623558346158 Change is -0.000000139588302 Root 16 : 3.073883791646009 Change is -0.000000156521133 Root 17 : 3.251797783512312 Change is -0.000000127762025 Root 18 : 3.252149562165161 Change is -0.000000134077059 Root 19 : 3.255018631634680 Change is -0.000000129729286 Root 20 : 3.273130179762575 Change is -0.000000158347315 Root 21 : 3.438756965404946 Change is -0.000000152510728 Root 22 : 3.589299492189067 Change is -0.000000143684445 Root 23 : 3.681235207136750 Change is -0.000000156770293 Root 24 : 3.710340585544198 Change is -0.000000152670054 Root 25 : 3.721139931005505 Change is -0.000000146160846 Root 26 : 3.766371688348753 Change is -0.000000148575920 Root 27 : 3.871945556769920 Change is -0.000000159512672 Root 28 : 4.032223870620246 Change is -0.000000148826468 Root 29 : 4.034585342591265 Change is -0.000000139255945 Root 30 : 4.070860265423065 Change is -0.000000149034323 Root 31 : 4.128345308383837 Change is -0.000000146249298 Root 32 : 4.232456783071529 Change is -0.000000165453054 Root 33 : 4.248704942369491 Change is -0.000000156934916 Root 34 : 4.263755327010257 Change is -0.000000139732006 Root 35 : 4.267283000317065 Change is -0.000000140770735 Root 36 : 4.289231551100801 Change is -0.000000156647501 Root 37 : 4.405490773153583 Change is -0.000000175923470 Root 38 : 4.410872264146404 Change is -0.000000165754654 Root 39 : 4.445526432320471 Change is -0.000000129937824 Root 40 : 4.452597458575419 Change is -0.000000132151351 Root 41 : 4.458655852365491 Change is -0.000000116717506 Root 42 : 4.460080491001344 Change is -0.000000161263951 Root 43 : 4.583445369683442 Change is -0.000000137330476 Root 44 : 4.584109276713953 Change is -0.000000128309251 Root 45 : 4.585808618871051 Change is -0.000000112956727 Root 46 : 4.665285004122807 Change is -0.000000145065657 Root 47 : 4.709828455856378 Change is -0.000000154227773 Root 48 : 4.740061714579141 Change is -0.000000162702003 Root 49 : 4.748756711729014 Change is -0.000000147760448 Root 50 : 4.753079741547293 Change is -0.000000152476419 Root 51 : 4.757651994230086 Change is -0.000000159191933 Root 52 : 4.769405186455915 Change is -0.000000148604307 Root 53 : 4.879728778225090 Change is -0.000000128794274 Root 54 : 4.902335538173806 Change is -0.000000149836476 Root 55 : 4.911685567559442 Change is -0.000000145995252 Root 56 : 4.934773813869633 Change is -0.000000162166405 Root 57 : 4.963679596498263 Change is -0.000000155928800 Root 58 : 5.013685935014698 Change is -0.000000143695116 Root 59 : 5.017720538300989 Change is -0.000000147714202 Root 60 : 5.027910550400727 Change is -0.000000156644995 Root 61 : 5.062451436314775 Change is -0.000000146208681 Root 62 : 5.068581365275956 Change is -0.000000141889848 Root 63 : 5.076537217663691 Change is -0.000000157924833 Root 64 : 5.189708357075020 Change is -0.000000151570294 Root 65 : 5.233433757440095 Change is -0.000000145530917 Root 66 : 5.263467944704990 Change is -0.000000142558173 Root 67 : 5.282734393762266 Change is -0.000000139499916 Root 68 : 5.325664036347777 Change is -0.000000148300058 Root 69 : 5.342385716070469 Change is -0.000000152299534 Root 70 : 5.483523703303455 Change is -0.000000168332850 Root 71 : 5.497186053673087 Change is -0.000000161628334 Root 72 : 5.532203214529784 Change is -0.000000152268209 Root 73 : 5.620806990824986 Change is -0.000000146367668 Root 74 : 5.638023644936315 Change is -0.000000152197040 Root 75 : 5.638830712061212 Change is -0.000000167473247 Root 76 : 5.667133682876965 Change is -0.000000146480452 Root 77 : 5.673955398150910 Change is -0.000000166351999 Root 78 : 5.739325519034233 Change is -0.000000162819988 Root 79 : 5.751893482188672 Change is -0.000000158869897 Root 80 : 5.763152291786915 Change is -0.000000169418088 Root 81 : 5.785709452639395 Change is -0.000000151452097 Root 82 : 5.790985491259484 Change is -0.000000146141596 Root 83 : 5.877650997055519 Change is -0.000000148632285 Root 84 : 5.890179045579563 Change is -0.000000147635389 Root 85 : 5.942656796925211 Change is -0.000000165392267 Root 86 : 5.950936219080049 Change is -0.000000158747945 Root 87 : 6.024200952681035 Change is -0.000000146554009 Root 88 : 6.025133619280599 Change is -0.000000127530095 Root 89 : 6.033354977037633 Change is -0.000000145862525 Root 90 : 6.065643355583313 Change is -0.000000149650510 Root 91 : 6.071852351606789 Change is -0.000000155621222 Root 92 : 6.107183967729082 Change is -0.000000082470488 Root 93 : 6.127041537228933 Change is -0.000000132074369 Root 94 : 6.130417191444338 Change is -0.000000137956115 Root 95 : 6.157081603688569 Change is -0.000000139194270 Root 96 : 6.159465483274723 Change is -0.000000141961444 Root 97 : 6.199331619281428 Change is -0.000000151867107 Root 98 : 6.219584310022475 Change is -0.000000143018579 Root 99 : 6.278337794124931 Change is -0.000000154802700 Root 100 : 6.297193666608989 Change is -0.000000127957236 Iteration 3 Dimension 313 NMult 8238 Root 1 not converged, maximum delta is 0.000001065073073 Root 2 not converged, maximum delta is 0.000001060027826 Root 3 not converged, maximum delta is 0.000001036381940 Root 4 not converged, maximum delta is 0.000001060073023 Root 5 not converged, maximum delta is 0.000001070274648 Root 6 not converged, maximum delta is 0.000001077614238 Root 7 not converged, maximum delta is 0.000001030205475 Root 8 not converged, maximum delta is 0.000001080546372 Root 9 not converged, maximum delta is 0.000001052352968 Root 10 not converged, maximum delta is 0.000001034737206 Root 11 not converged, maximum delta is 0.000001025860603 Root 12 not converged, maximum delta is 0.000001037021721 Root 13 not converged, maximum delta is 0.000001032413561 Root 14 not converged, maximum delta is 0.000001033939003 Root 15 not converged, maximum delta is 0.000001036204438 Root 16 not converged, maximum delta is 0.000001045050680 Root 17 not converged, maximum delta is 0.000001027932555 Root 18 not converged, maximum delta is 0.000001032486615 Root 19 not converged, maximum delta is 0.000001025806855 Root 20 not converged, maximum delta is 0.000001027053972 Root 21 not converged, maximum delta is 0.000001031083937 Root 22 not converged, maximum delta is 0.000001075845188 Root 23 not converged, maximum delta is 0.000001078897485 Root 24 not converged, maximum delta is 0.000001034835428 Root 25 not converged, maximum delta is 0.000001054441118 Root 26 not converged, maximum delta is 0.000001034975525 Root 27 not converged, maximum delta is 0.000001051064776 Root 28 not converged, maximum delta is 0.000001038983716 Root 29 not converged, maximum delta is 0.000001052980463 Root 30 not converged, maximum delta is 0.000001058957476 Root 31 not converged, maximum delta is 0.000001076518466 Root 32 not converged, maximum delta is 0.000001060036719 Root 33 not converged, maximum delta is 0.000001032296484 Root 34 not converged, maximum delta is 0.000001023316229 Root 35 not converged, maximum delta is 0.000001043939614 Root 36 not converged, maximum delta is 0.000001039002731 Root 37 not converged, maximum delta is 0.000001064215569 Root 38 not converged, maximum delta is 0.000001036172818 Root 39 not converged, maximum delta is 0.000027109414264 Root 40 not converged, maximum delta is 0.000001053386036 Root 41 not converged, maximum delta is 0.000001033133312 Root 42 not converged, maximum delta is 0.000001153640648 Root 43 not converged, maximum delta is 0.000001022689044 Root 44 not converged, maximum delta is 0.000001026192994 Root 45 not converged, maximum delta is 0.000001030380472 Root 46 not converged, maximum delta is 0.000001038001964 Root 47 not converged, maximum delta is 0.000001059685860 Root 48 not converged, maximum delta is 0.000001037885136 Root 49 not converged, maximum delta is 0.000001041670393 Root 50 not converged, maximum delta is 0.000001088481190 Root 51 not converged, maximum delta is 0.000001084876621 Root 52 not converged, maximum delta is 0.000001047553071 Root 53 not converged, maximum delta is 0.000001042689953 Root 54 not converged, maximum delta is 0.000001095644771 Root 55 not converged, maximum delta is 0.000001035398227 Root 56 not converged, maximum delta is 0.000001039719031 Root 57 not converged, maximum delta is 0.000001047673651 Root 58 not converged, maximum delta is 0.000001035910866 Root 59 not converged, maximum delta is 0.000001059856251 Root 60 not converged, maximum delta is 0.000001046583199 Root 61 not converged, maximum delta is 0.000001033490593 Root 62 not converged, maximum delta is 0.000001053208148 Root 63 not converged, maximum delta is 0.000001041646276 Root 64 not converged, maximum delta is 0.000001040944244 Root 65 not converged, maximum delta is 0.000001046504441 Root 66 not converged, maximum delta is 0.000001044723842 Root 67 not converged, maximum delta is 0.000001139080281 Root 68 not converged, maximum delta is 0.000001634247757 Root 69 not converged, maximum delta is 0.000001082300198 Root 70 not converged, maximum delta is 0.000001053853537 Root 71 not converged, maximum delta is 0.000001068826860 Root 72 not converged, maximum delta is 0.000001051393546 Root 73 not converged, maximum delta is 0.000001040680439 Root 74 not converged, maximum delta is 0.000001089904806 Root 75 not converged, maximum delta is 0.000001072144031 Root 76 not converged, maximum delta is 0.000001094294813 Root 77 not converged, maximum delta is 0.000001053494586 Root 78 not converged, maximum delta is 0.000001041758414 Root 79 not converged, maximum delta is 0.000001027149137 Root 80 not converged, maximum delta is 0.000001120892826 Root 81 not converged, maximum delta is 0.000001038520589 Root 82 not converged, maximum delta is 0.000001386415725 Root 83 not converged, maximum delta is 0.000006228089977 Root 84 not converged, maximum delta is 0.000001148982772 Root 85 not converged, maximum delta is 0.000001317924688 Root 86 not converged, maximum delta is 0.000001045386799 Root 87 not converged, maximum delta is 0.000002933544489 Root 88 not converged, maximum delta is 0.000001027393469 Root 89 not converged, maximum delta is 0.000001610530875 Root 90 not converged, maximum delta is 0.000004318682548 Root 91 not converged, maximum delta is 0.000005147901636 Root 92 not converged, maximum delta is 0.000024751648373 Root 93 not converged, maximum delta is 0.000004339722609 Root 94 not converged, maximum delta is 0.000001405734774 Root 95 not converged, maximum delta is 0.000001039072829 Root 96 not converged, maximum delta is 0.000001026903933 Root 97 not converged, maximum delta is 0.000001043970410 Root 98 not converged, maximum delta is 0.000001054559859 Root 99 not converged, maximum delta is 0.000005816388243 Root 100 not converged, maximum delta is 0.000005510745136 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448303 Change is -0.000000000336057 Root 2 : 0.879666641320315 Change is -0.000000000392117 Root 3 : 1.262067395232016 Change is -0.000000000390215 Root 4 : 1.278512338778314 Change is -0.000000000420076 Root 5 : 1.569823465772233 Change is -0.000000000434689 Root 6 : 2.397375241227800 Change is -0.000000000353747 Root 7 : 2.403170648703633 Change is -0.000000000347719 Root 8 : 2.459710147119158 Change is -0.000000000564323 Root 9 : 2.608493175113608 Change is -0.000000000330949 Root 10 : 2.623556267397332 Change is -0.000000000359347 Root 11 : 2.633418801112810 Change is -0.000000000268173 Root 12 : 2.633927845508348 Change is -0.000000000221809 Root 13 : 2.637215966233475 Change is -0.000000000262722 Root 14 : 2.958271941748347 Change is -0.000000000254343 Root 15 : 2.960623558016046 Change is -0.000000000330112 Root 16 : 3.073883791279187 Change is -0.000000000366822 Root 17 : 3.251797783354979 Change is -0.000000000157333 Root 18 : 3.252149561939549 Change is -0.000000000225611 Root 19 : 3.255018631377451 Change is -0.000000000257230 Root 20 : 3.273130179433007 Change is -0.000000000329568 Root 21 : 3.438756965093957 Change is -0.000000000310989 Root 22 : 3.589299491630672 Change is -0.000000000558396 Root 23 : 3.681235206665289 Change is -0.000000000471461 Root 24 : 3.710340585103874 Change is -0.000000000440324 Root 25 : 3.721139930649817 Change is -0.000000000355687 Root 26 : 3.766371687928599 Change is -0.000000000420154 Root 27 : 3.871945556384842 Change is -0.000000000385078 Root 28 : 4.032223870295879 Change is -0.000000000324367 Root 29 : 4.034585342288393 Change is -0.000000000302871 Root 30 : 4.070860264933593 Change is -0.000000000489472 Root 31 : 4.128345307902083 Change is -0.000000000481754 Root 32 : 4.232456782790742 Change is -0.000000000280787 Root 33 : 4.248704942021124 Change is -0.000000000348366 Root 34 : 4.263755326779176 Change is -0.000000000231081 Root 35 : 4.267283000064367 Change is -0.000000000252698 Root 36 : 4.289231550741121 Change is -0.000000000359680 Root 37 : 4.405490772659591 Change is -0.000000000493993 Root 38 : 4.410872263780364 Change is -0.000000000366040 Root 39 : 4.445526417531537 Change is -0.000000014788934 Root 40 : 4.452597458522732 Change is -0.000000000052687 Root 41 : 4.458655852166541 Change is -0.000000000198950 Root 42 : 4.460080490572571 Change is -0.000000000428773 Root 43 : 4.583445369510136 Change is -0.000000000173307 Root 44 : 4.584109276520187 Change is -0.000000000193766 Root 45 : 4.585808618692624 Change is -0.000000000178427 Root 46 : 4.665285003713520 Change is -0.000000000409286 Root 47 : 4.709828455442360 Change is -0.000000000414019 Root 48 : 4.740061714202802 Change is -0.000000000376339 Root 49 : 4.748756711354451 Change is -0.000000000374563 Root 50 : 4.753079741140329 Change is -0.000000000406964 Root 51 : 4.757651993884767 Change is -0.000000000345320 Root 52 : 4.769405186022422 Change is -0.000000000433492 Root 53 : 4.879728777673752 Change is -0.000000000551338 Root 54 : 4.902335537556998 Change is -0.000000000616808 Root 55 : 4.911685567191004 Change is -0.000000000368438 Root 56 : 4.934773813436746 Change is -0.000000000432886 Root 57 : 4.963679596083443 Change is -0.000000000414821 Root 58 : 5.013685934637827 Change is -0.000000000376870 Root 59 : 5.017720537908044 Change is -0.000000000392945 Root 60 : 5.027910550047308 Change is -0.000000000353420 Root 61 : 5.062451436033157 Change is -0.000000000281618 Root 62 : 5.068581364986456 Change is -0.000000000289499 Root 63 : 5.076537217262493 Change is -0.000000000401197 Root 64 : 5.189708356708606 Change is -0.000000000366414 Root 65 : 5.233433756878222 Change is -0.000000000561873 Root 66 : 5.263467944285073 Change is -0.000000000419917 Root 67 : 5.282734393298952 Change is -0.000000000463314 Root 68 : 5.325664035961049 Change is -0.000000000386728 Root 69 : 5.342385715638419 Change is -0.000000000432049 Root 70 : 5.483523702880005 Change is -0.000000000423451 Root 71 : 5.497186053172817 Change is -0.000000000500269 Root 72 : 5.532203214147478 Change is -0.000000000382307 Root 73 : 5.620806990493941 Change is -0.000000000331044 Root 74 : 5.638023644610881 Change is -0.000000000325433 Root 75 : 5.638830711573748 Change is -0.000000000487465 Root 76 : 5.667133682489396 Change is -0.000000000387569 Root 77 : 5.673955397749538 Change is -0.000000000401372 Root 78 : 5.739325518558470 Change is -0.000000000475763 Root 79 : 5.751893481827630 Change is -0.000000000361042 Root 80 : 5.763152290928545 Change is -0.000000000858371 Root 81 : 5.785709452246307 Change is -0.000000000393088 Root 82 : 5.790985490721309 Change is -0.000000000538175 Root 83 : 5.877650989542385 Change is -0.000000007513134 Root 84 : 5.890179045239593 Change is -0.000000000339969 Root 85 : 5.942656796831779 Change is -0.000000000093432 Root 86 : 5.950936218638552 Change is -0.000000000441496 Root 87 : 6.024200952168395 Change is -0.000000000512639 Root 88 : 6.025133619031283 Change is -0.000000000249316 Root 89 : 6.033354976708043 Change is -0.000000000329590 Root 90 : 6.065643353958968 Change is -0.000000001624344 Root 91 : 6.071852350588435 Change is -0.000000001018354 Root 92 : 6.107183890572280 Change is -0.000000077156802 Root 93 : 6.127041536136897 Change is -0.000000001092036 Root 94 : 6.130417191154319 Change is -0.000000000290018 Root 95 : 6.157081603409167 Change is -0.000000000279402 Root 96 : 6.159465483001242 Change is -0.000000000273482 Root 97 : 6.199331618942055 Change is -0.000000000339373 Root 98 : 6.219584309731693 Change is -0.000000000290782 Root 99 : 6.278337792929820 Change is -0.000000001195111 Root 100 : 6.297193666090247 Change is -0.000000000518743 Iteration 4 Dimension 413 NMult 8338 Root 1 not converged, maximum delta is 0.000001007552607 Root 2 not converged, maximum delta is 0.000001021664524 Root 3 not converged, maximum delta is 0.000001008821866 Root 4 not converged, maximum delta is 0.000001030677716 Root 5 not converged, maximum delta is 0.000001014532552 Root 6 not converged, maximum delta is 0.000001007028995 Root 7 not converged, maximum delta is 0.000001022811127 Root 8 not converged, maximum delta is 0.000001030128640 Root 9 not converged, maximum delta is 0.000001014306597 Root 10 not converged, maximum delta is 0.000001001340381 Root 11 not converged, maximum delta is 0.000001000713333 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001010483487 Root 15 not converged, maximum delta is 0.000001009034147 Root 16 not converged, maximum delta is 0.000001014127209 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000335019 Root 19 not converged, maximum delta is 0.000001003458713 Root 20 not converged, maximum delta is 0.000001001194994 Root 21 not converged, maximum delta is 0.000001014612523 Root 22 not converged, maximum delta is 0.000001012470024 Root 23 not converged, maximum delta is 0.000001011687468 Root 24 not converged, maximum delta is 0.000001000430455 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000117119 Root 28 not converged, maximum delta is 0.000001011855381 Root 29 not converged, maximum delta is 0.000001013229749 Root 30 not converged, maximum delta is 0.000001010355108 Root 31 not converged, maximum delta is 0.000001024537162 Root 32 not converged, maximum delta is 0.000001611431130 Root 33 not converged, maximum delta is 0.000001029463540 Root 34 not converged, maximum delta is 0.000001001498181 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001008741115 Root 37 not converged, maximum delta is 0.000001000246501 Root 38 not converged, maximum delta is 0.000001012191170 Root 39 not converged, maximum delta is 0.000001029118237 Root 40 not converged, maximum delta is 0.000001008139391 Root 41 not converged, maximum delta is 0.000001010794429 Root 42 not converged, maximum delta is 0.000001009800679 Root 43 not converged, maximum delta is 0.000001008552209 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001015815212 Root 46 not converged, maximum delta is 0.000001018886291 Root 47 not converged, maximum delta is 0.000001015009076 Root 48 not converged, maximum delta is 0.000001019306608 Root 49 not converged, maximum delta is 0.000001020907948 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001011794344 Root 52 not converged, maximum delta is 0.000001007090268 Root 53 not converged, maximum delta is 0.000001067342903 Root 54 not converged, maximum delta is 0.000001030140882 Root 55 not converged, maximum delta is 0.000001000176761 Root 56 not converged, maximum delta is 0.000001010580081 Root 57 not converged, maximum delta is 0.000001016461152 Root 58 not converged, maximum delta is 0.000001010900866 Root 59 not converged, maximum delta is 0.000001002743859 Root 60 not converged, maximum delta is 0.000001000242252 Root 61 not converged, maximum delta is 0.000001000192761 Root 62 not converged, maximum delta is 0.000001007893207 Root 63 not converged, maximum delta is 0.000001015162694 Root 64 not converged, maximum delta is 0.000001018072750 Root 65 not converged, maximum delta is 0.000001029954590 Root 66 not converged, maximum delta is 0.000001013549434 Root 67 not converged, maximum delta is 0.000001010736396 Root 68 not converged, maximum delta is 0.000001608797579 Root 69 not converged, maximum delta is 0.000001015830861 Root 70 not converged, maximum delta is 0.000001013339087 Root 71 not converged, maximum delta is 0.000001015831026 Root 72 not converged, maximum delta is 0.000001012379320 Root 73 not converged, maximum delta is 0.000001008240759 Root 74 not converged, maximum delta is 0.000001039255261 Root 75 not converged, maximum delta is 0.000001035366636 Root 76 not converged, maximum delta is 0.000001008973719 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001009146478 Root 79 not converged, maximum delta is 0.000001002245024 Root 80 not converged, maximum delta is 0.000001039972480 Root 81 not converged, maximum delta is 0.000001003829420 Root 82 not converged, maximum delta is 0.000001018773341 Root 83 not converged, maximum delta is 0.000001039972086 Root 84 not converged, maximum delta is 0.000001003754954 Root 85 not converged, maximum delta is 0.000001027287813 Root 86 not converged, maximum delta is 0.000001000656705 Root 87 not converged, maximum delta is 0.000001012144899 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001057606281 Root 90 not converged, maximum delta is 0.000001561961452 Root 91 not converged, maximum delta is 0.000001467425005 Root 92 not converged, maximum delta is 0.000001110053609 Root 93 not converged, maximum delta is 0.000001036843684 Root 94 not converged, maximum delta is 0.000001184111570 Root 95 not converged, maximum delta is 0.000001006044651 Root 96 not converged, maximum delta is 0.000001026288701 Root 97 not converged, maximum delta is 0.000001008116823 Root 98 not converged, maximum delta is 0.000001014323181 Root 99 not converged, maximum delta is 0.000001046200963 Root 100 not converged, maximum delta is 0.000001032160879 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440440 Change is -0.000000000007863 Root 2 : 0.879666641308945 Change is -0.000000000011369 Root 3 : 1.262067395222257 Change is -0.000000000009759 Root 4 : 1.278512338765230 Change is -0.000000000013084 Root 5 : 1.569823465761795 Change is -0.000000000010439 Root 6 : 2.397375241218632 Change is -0.000000000009167 Root 7 : 2.403170648692044 Change is -0.000000000011589 Root 8 : 2.459710147099749 Change is -0.000000000019410 Root 9 : 2.608493175104242 Change is -0.000000000009366 Root 10 : 2.623556267387332 Change is -0.000000000009999 Root 11 : 2.633418801105336 Change is -0.000000000007474 Root 12 : 2.633927845501189 Change is -0.000000000007159 Root 13 : 2.637215966224797 Change is -0.000000000008678 Root 14 : 2.958271941740664 Change is -0.000000000007684 Root 15 : 2.960623558003657 Change is -0.000000000012389 Root 16 : 3.073883791267066 Change is -0.000000000012121 Root 17 : 3.251797783349986 Change is -0.000000000004993 Root 18 : 3.252149561933635 Change is -0.000000000005914 Root 19 : 3.255018631370876 Change is -0.000000000006575 Root 20 : 3.273130179422633 Change is -0.000000000010374 Root 21 : 3.438756965084480 Change is -0.000000000009477 Root 22 : 3.589299491605383 Change is -0.000000000025289 Root 23 : 3.681235206649629 Change is -0.000000000015660 Root 24 : 3.710340585090419 Change is -0.000000000013455 Root 25 : 3.721139930639056 Change is -0.000000000010762 Root 26 : 3.766371687914441 Change is -0.000000000014158 Root 27 : 3.871945556371386 Change is -0.000000000013456 Root 28 : 4.032223870284852 Change is -0.000000000011027 Root 29 : 4.034585342275935 Change is -0.000000000012458 Root 30 : 4.070860264914365 Change is -0.000000000019228 Root 31 : 4.128345307869140 Change is -0.000000000032943 Root 32 : 4.232456782570882 Change is -0.000000000219861 Root 33 : 4.248704941959920 Change is -0.000000000061205 Root 34 : 4.263755326765322 Change is -0.000000000013854 Root 35 : 4.267283000054523 Change is -0.000000000009844 Root 36 : 4.289231550727728 Change is -0.000000000013393 Root 37 : 4.405490772643646 Change is -0.000000000015944 Root 38 : 4.410872263768240 Change is -0.000000000012124 Root 39 : 4.445526417326530 Change is -0.000000000205008 Root 40 : 4.452597458451033 Change is -0.000000000071698 Root 41 : 4.458655852158542 Change is -0.000000000007999 Root 42 : 4.460080490558301 Change is -0.000000000014270 Root 43 : 4.583445369504281 Change is -0.000000000005856 Root 44 : 4.584109276512823 Change is -0.000000000007364 Root 45 : 4.585808618686222 Change is -0.000000000006402 Root 46 : 4.665285003696656 Change is -0.000000000016864 Root 47 : 4.709828455427232 Change is -0.000000000015128 Root 48 : 4.740061714188962 Change is -0.000000000013840 Root 49 : 4.748756711337793 Change is -0.000000000016657 Root 50 : 4.753079741125569 Change is -0.000000000014761 Root 51 : 4.757651993870282 Change is -0.000000000014484 Root 52 : 4.769405186004423 Change is -0.000000000017999 Root 53 : 4.879728777644511 Change is -0.000000000029242 Root 54 : 4.902335537528720 Change is -0.000000000028278 Root 55 : 4.911685567177144 Change is -0.000000000013860 Root 56 : 4.934773813420160 Change is -0.000000000016587 Root 57 : 4.963679596065686 Change is -0.000000000017757 Root 58 : 5.013685934620451 Change is -0.000000000017376 Root 59 : 5.017720537892852 Change is -0.000000000015192 Root 60 : 5.027910550034495 Change is -0.000000000012813 Root 61 : 5.062451436022820 Change is -0.000000000010337 Root 62 : 5.068581364976027 Change is -0.000000000010429 Root 63 : 5.076537217247578 Change is -0.000000000014915 Root 64 : 5.189708356693933 Change is -0.000000000014674 Root 65 : 5.233433756854527 Change is -0.000000000023695 Root 66 : 5.263467944268929 Change is -0.000000000016144 Root 67 : 5.282734393279615 Change is -0.000000000019337 Root 68 : 5.325664035938368 Change is -0.000000000022680 Root 69 : 5.342385715621609 Change is -0.000000000016810 Root 70 : 5.483523702861548 Change is -0.000000000018456 Root 71 : 5.497186053151282 Change is -0.000000000021536 Root 72 : 5.532203214119002 Change is -0.000000000028476 Root 73 : 5.620806990479658 Change is -0.000000000014284 Root 74 : 5.638023644595613 Change is -0.000000000015268 Root 75 : 5.638830711544393 Change is -0.000000000029355 Root 76 : 5.667133682471719 Change is -0.000000000017677 Root 77 : 5.673955397734433 Change is -0.000000000015105 Root 78 : 5.739325518533737 Change is -0.000000000024734 Root 79 : 5.751893481807985 Change is -0.000000000019645 Root 80 : 5.763152290842907 Change is -0.000000000085638 Root 81 : 5.785709452209946 Change is -0.000000000036362 Root 82 : 5.790985490545165 Change is -0.000000000176144 Root 83 : 5.877650989075604 Change is -0.000000000466781 Root 84 : 5.890179045208184 Change is -0.000000000031410 Root 85 : 5.942656796396498 Change is -0.000000000435280 Root 86 : 5.950936218613512 Change is -0.000000000025041 Root 87 : 6.024200952139251 Change is -0.000000000029144 Root 88 : 6.025133619013397 Change is -0.000000000017885 Root 89 : 6.033354976626174 Change is -0.000000000081869 Root 90 : 6.065643353565847 Change is -0.000000000393121 Root 91 : 6.071852350234787 Change is -0.000000000353648 Root 92 : 6.107183890349549 Change is -0.000000000222731 Root 93 : 6.127041535834312 Change is -0.000000000302584 Root 94 : 6.130417191064009 Change is -0.000000000090311 Root 95 : 6.157081603398111 Change is -0.000000000011056 Root 96 : 6.159465482985788 Change is -0.000000000015454 Root 97 : 6.199331618931065 Change is -0.000000000010990 Root 98 : 6.219584309718845 Change is -0.000000000012848 Root 99 : 6.278337792469068 Change is -0.000000000460752 Root 100 : 6.297193665775527 Change is -0.000000000314719 Iteration 5 Dimension 503 NMult 8428 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001004296782 Root 4 not converged, maximum delta is 0.000001000435621 Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001006999916 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000090935 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000137466 Root 15 not converged, maximum delta is 0.000001000393095 Root 16 not converged, maximum delta is 0.000001000149503 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000049891 Root 21 not converged, maximum delta is 0.000001004949613 Root 22 not converged, maximum delta is 0.000001006242650 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001007860796 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000746118 Root 31 not converged, maximum delta is 0.000001000626641 Root 32 not converged, maximum delta is 0.000001030468430 Root 33 not converged, maximum delta is 0.000001013188237 Root 34 not converged, maximum delta is 0.000001000552601 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001007006033 Root 40 not converged, maximum delta is 0.000001027723537 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001001953863 Root 43 not converged, maximum delta is 0.000001000089260 Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001009242941 Root 47 not converged, maximum delta is 0.000001000896631 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000081479 Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001006848142 Root 53 not converged, maximum delta is 0.000001000015083 Root 54 not converged, maximum delta is 0.000001001023192 Root 55 not converged, maximum delta is 0.000001004152232 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001006297226 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000144149 Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000069759 Root 63 not converged, maximum delta is 0.000001000941287 Root 64 not converged, maximum delta is 0.000001004167379 Root 65 not converged, maximum delta is 0.000001014579841 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000192121 Root 68 not converged, maximum delta is 0.000001039279194 Root 69 not converged, maximum delta is 0.000001007133538 Root 70 not converged, maximum delta is 0.000001001209908 Root 71 not converged, maximum delta is 0.000001000454307 Root 72 not converged, maximum delta is 0.000001003001880 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001008729756 Root 75 not converged, maximum delta is 0.000001002002309 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000478773 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001013314110 Root 81 not converged, maximum delta is 0.000001000302775 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001012535942 Root 84 not converged, maximum delta is 0.000001020940912 Root 85 not converged, maximum delta is 0.000001018590705 Root 86 not converged, maximum delta is 0.000001002260467 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000585410 Root 90 not converged, maximum delta is 0.000001019169655 Root 91 not converged, maximum delta is 0.000001016902058 Root 92 not converged, maximum delta is 0.000001094487051 Root 93 not converged, maximum delta is 0.000001014276315 Root 94 not converged, maximum delta is 0.000001008929731 Root 95 has converged. Root 96 not converged, maximum delta is 0.000001006115787 Root 97 not converged, maximum delta is 0.000001001310721 Root 98 not converged, maximum delta is 0.000001002105296 Root 99 not converged, maximum delta is 0.000001009058452 Root 100 not converged, maximum delta is 0.000001005141836 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438956 Change is -0.000000000001484 Root 2 : 0.879666641307236 Change is -0.000000000001710 Root 3 : 1.262067395220459 Change is -0.000000000001798 Root 4 : 1.278512338763236 Change is -0.000000000001994 Root 5 : 1.569823465759588 Change is -0.000000000002207 Root 6 : 2.397375241216865 Change is -0.000000000001767 Root 7 : 2.403170648689475 Change is -0.000000000002569 Root 8 : 2.459710147097214 Change is -0.000000000002535 Root 9 : 2.608493175102671 Change is -0.000000000001572 Root 10 : 2.623556267385655 Change is -0.000000000001678 Root 11 : 2.633418801104190 Change is -0.000000000001146 Root 12 : 2.633927845501085 Change is -0.000000000000103 Root 13 : 2.637215966224653 Change is -0.000000000000143 Root 14 : 2.958271941739203 Change is -0.000000000001461 Root 15 : 2.960623558001686 Change is -0.000000000001972 Root 16 : 3.073883791264801 Change is -0.000000000002266 Root 17 : 3.251797783349702 Change is -0.000000000000284 Root 18 : 3.252149561932709 Change is -0.000000000000926 Root 19 : 3.255018631369669 Change is -0.000000000001207 Root 20 : 3.273130179420592 Change is -0.000000000002041 Root 21 : 3.438756965082737 Change is -0.000000000001743 Root 22 : 3.589299491601296 Change is -0.000000000004087 Root 23 : 3.681235206646870 Change is -0.000000000002758 Root 24 : 3.710340585088375 Change is -0.000000000002045 Root 25 : 3.721139930638901 Change is -0.000000000000154 Root 26 : 3.766371687914134 Change is -0.000000000000307 Root 27 : 3.871945556368408 Change is -0.000000000002978 Root 28 : 4.032223870282962 Change is -0.000000000001890 Root 29 : 4.034585342274062 Change is -0.000000000001872 Root 30 : 4.070860264910688 Change is -0.000000000003677 Root 31 : 4.128345307864534 Change is -0.000000000004606 Root 32 : 4.232456782431028 Change is -0.000000000139854 Root 33 : 4.248704941942409 Change is -0.000000000017510 Root 34 : 4.263755326762587 Change is -0.000000000002735 Root 35 : 4.267283000054176 Change is -0.000000000000347 Root 36 : 4.289231550725075 Change is -0.000000000002653 Root 37 : 4.405490772640400 Change is -0.000000000003246 Root 38 : 4.410872263765990 Change is -0.000000000002250 Root 39 : 4.445526417300290 Change is -0.000000000026241 Root 40 : 4.452597458303777 Change is -0.000000000147257 Root 41 : 4.458655852156628 Change is -0.000000000001915 Root 42 : 4.460080490555031 Change is -0.000000000003270 Root 43 : 4.583445369503274 Change is -0.000000000001007 Root 44 : 4.584109276512651 Change is -0.000000000000172 Root 45 : 4.585808618684617 Change is -0.000000000001606 Root 46 : 4.665285003693684 Change is -0.000000000002971 Root 47 : 4.709828455424429 Change is -0.000000000002803 Root 48 : 4.740061714186161 Change is -0.000000000002801 Root 49 : 4.748756711335072 Change is -0.000000000002721 Root 50 : 4.753079741125243 Change is -0.000000000000325 Root 51 : 4.757651993867236 Change is -0.000000000003047 Root 52 : 4.769405186001146 Change is -0.000000000003278 Root 53 : 4.879728777639134 Change is -0.000000000005377 Root 54 : 4.902335537523505 Change is -0.000000000005215 Root 55 : 4.911685567174358 Change is -0.000000000002785 Root 56 : 4.934773813416713 Change is -0.000000000003446 Root 57 : 4.963679596061984 Change is -0.000000000003702 Root 58 : 5.013685934618088 Change is -0.000000000002362 Root 59 : 5.017720537890249 Change is -0.000000000002603 Root 60 : 5.027910550032191 Change is -0.000000000002304 Root 61 : 5.062451436020760 Change is -0.000000000002060 Root 62 : 5.068581364973741 Change is -0.000000000002286 Root 63 : 5.076537217245280 Change is -0.000000000002299 Root 64 : 5.189708356690922 Change is -0.000000000003010 Root 65 : 5.233433756849680 Change is -0.000000000004847 Root 66 : 5.263467944265679 Change is -0.000000000003249 Root 67 : 5.282734393276161 Change is -0.000000000003454 Root 68 : 5.325664035933768 Change is -0.000000000004601 Root 69 : 5.342385715616829 Change is -0.000000000004780 Root 70 : 5.483523702857386 Change is -0.000000000004162 Root 71 : 5.497186053147243 Change is -0.000000000004038 Root 72 : 5.532203214113280 Change is -0.000000000005722 Root 73 : 5.620806990476744 Change is -0.000000000002914 Root 74 : 5.638023644591425 Change is -0.000000000004188 Root 75 : 5.638830711537338 Change is -0.000000000007055 Root 76 : 5.667133682466942 Change is -0.000000000004776 Root 77 : 5.673955397734082 Change is -0.000000000000350 Root 78 : 5.739325518528089 Change is -0.000000000005648 Root 79 : 5.751893481804715 Change is -0.000000000003270 Root 80 : 5.763152290835469 Change is -0.000000000007437 Root 81 : 5.785709452206473 Change is -0.000000000003473 Root 82 : 5.790985490535407 Change is -0.000000000009757 Root 83 : 5.877650989064253 Change is -0.000000000011351 Root 84 : 5.890179045160167 Change is -0.000000000048017 Root 85 : 5.942656796324003 Change is -0.000000000072496 Root 86 : 5.950936218609210 Change is -0.000000000004301 Root 87 : 6.024200952135327 Change is -0.000000000003924 Root 88 : 6.025133619013123 Change is -0.000000000000275 Root 89 : 6.033354976621061 Change is -0.000000000005112 Root 90 : 6.065643353473090 Change is -0.000000000092757 Root 91 : 6.071852350170337 Change is -0.000000000064450 Root 92 : 6.107183890221059 Change is -0.000000000128491 Root 93 : 6.127041535814818 Change is -0.000000000019495 Root 94 : 6.130417190971852 Change is -0.000000000092156 Root 95 : 6.157081603395274 Change is -0.000000000002837 Root 96 : 6.159465482980944 Change is -0.000000000004844 Root 97 : 6.199331618928298 Change is -0.000000000002767 Root 98 : 6.219584309714955 Change is -0.000000000003890 Root 99 : 6.278337792461893 Change is -0.000000000007175 Root 100 : 6.297193665758040 Change is -0.000000000017487 Iteration 6 Dimension 562 NMult 8487 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000026380 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000889958 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000010145 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000139448 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001001114896 Root 21 not converged, maximum delta is 0.000001008474599 Root 22 not converged, maximum delta is 0.000001000313562 Root 23 not converged, maximum delta is 0.000001000696873 Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000053355 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001002420629 Root 31 not converged, maximum delta is 0.000001008935505 Root 32 not converged, maximum delta is 0.000001010677448 Root 33 not converged, maximum delta is 0.000001001122847 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001014432089 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001001216419 Root 43 not converged, maximum delta is 0.000001000040435 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000261414 Root 46 has converged. Root 47 not converged, maximum delta is 0.000001010433848 Root 48 not converged, maximum delta is 0.000001000894317 Root 49 not converged, maximum delta is 0.000001000097541 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001002362781 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000149570 Root 62 has converged. Root 63 not converged, maximum delta is 0.000001009568242 Root 64 not converged, maximum delta is 0.000001000038014 Root 65 not converged, maximum delta is 0.000001000164653 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000139306 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000104374 Root 70 not converged, maximum delta is 0.000001000207930 Root 71 not converged, maximum delta is 0.000001008432926 Root 72 not converged, maximum delta is 0.000001000996448 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000109836 Root 75 not converged, maximum delta is 0.000001000370109 Root 76 not converged, maximum delta is 0.000001001089593 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001011358845 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000734549 Root 83 has converged. Root 84 not converged, maximum delta is 0.000001001004705 Root 85 not converged, maximum delta is 0.000001003156505 Root 86 not converged, maximum delta is 0.000001000549656 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000063753 Root 90 not converged, maximum delta is 0.000001005621579 Root 91 not converged, maximum delta is 0.000001000840025 Root 92 not converged, maximum delta is 0.000001007431217 Root 93 not converged, maximum delta is 0.000001002104658 Root 94 not converged, maximum delta is 0.000001001000112 Root 95 not converged, maximum delta is 0.000001000769723 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000938341 Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001225630972 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438894 Change is -0.000000000000062 Root 2 : 0.879666641307148 Change is -0.000000000000088 Root 3 : 1.262067395219704 Change is -0.000000000000755 Root 4 : 1.278512338761900 Change is -0.000000000001336 Root 5 : 1.569823465759625 Change is 0.000000000000037 Root 6 : 2.397375241216584 Change is -0.000000000000281 Root 7 : 2.403170648689225 Change is -0.000000000000250 Root 8 : 2.459710147096934 Change is -0.000000000000279 Root 9 : 2.608493175102537 Change is -0.000000000000134 Root 10 : 2.623556267385017 Change is -0.000000000000638 Root 11 : 2.633418801103996 Change is -0.000000000000194 Root 12 : 2.633927845500942 Change is -0.000000000000144 Root 13 : 2.637215966224380 Change is -0.000000000000274 Root 14 : 2.958271941738721 Change is -0.000000000000482 Root 15 : 2.960623558001034 Change is -0.000000000000651 Root 16 : 3.073883791264074 Change is -0.000000000000727 Root 17 : 3.251797783349536 Change is -0.000000000000166 Root 18 : 3.252149561932671 Change is -0.000000000000038 Root 19 : 3.255018631369430 Change is -0.000000000000239 Root 20 : 3.273130179419669 Change is -0.000000000000924 Root 21 : 3.438756965082043 Change is -0.000000000000694 Root 22 : 3.589299491599872 Change is -0.000000000001424 Root 23 : 3.681235206646675 Change is -0.000000000000195 Root 24 : 3.710340585088163 Change is -0.000000000000211 Root 25 : 3.721139930638723 Change is -0.000000000000179 Root 26 : 3.766371687913928 Change is -0.000000000000206 Root 27 : 3.871945556367323 Change is -0.000000000001085 Root 28 : 4.032223870282825 Change is -0.000000000000138 Root 29 : 4.034585342273871 Change is -0.000000000000191 Root 30 : 4.070860264909625 Change is -0.000000000001063 Root 31 : 4.128345307863280 Change is -0.000000000001254 Root 32 : 4.232456782398572 Change is -0.000000000032456 Root 33 : 4.248704941938194 Change is -0.000000000004215 Root 34 : 4.263755326761847 Change is -0.000000000000741 Root 35 : 4.267283000054029 Change is -0.000000000000147 Root 36 : 4.289231550724907 Change is -0.000000000000168 Root 37 : 4.405490772640226 Change is -0.000000000000174 Root 38 : 4.410872263765874 Change is -0.000000000000115 Root 39 : 4.445526417294582 Change is -0.000000000005707 Root 40 : 4.452597458298114 Change is -0.000000000005663 Root 41 : 4.458655852156520 Change is -0.000000000000108 Root 42 : 4.460080490553976 Change is -0.000000000001055 Root 43 : 4.583445369502831 Change is -0.000000000000443 Root 44 : 4.584109276512487 Change is -0.000000000000164 Root 45 : 4.585808618684514 Change is -0.000000000000103 Root 46 : 4.665285003692888 Change is -0.000000000000797 Root 47 : 4.709828455423406 Change is -0.000000000001023 Root 48 : 4.740061714185973 Change is -0.000000000000187 Root 49 : 4.748756711334113 Change is -0.000000000000959 Root 50 : 4.753079741125154 Change is -0.000000000000090 Root 51 : 4.757651993867084 Change is -0.000000000000152 Root 52 : 4.769405186000118 Change is -0.000000000001028 Root 53 : 4.879728777637365 Change is -0.000000000001768 Root 54 : 4.902335537521849 Change is -0.000000000001656 Root 55 : 4.911685567173352 Change is -0.000000000001006 Root 56 : 4.934773813416546 Change is -0.000000000000168 Root 57 : 4.963679596060759 Change is -0.000000000001225 Root 58 : 5.013685934617901 Change is -0.000000000000188 Root 59 : 5.017720537890059 Change is -0.000000000000190 Root 60 : 5.027910550031416 Change is -0.000000000000775 Root 61 : 5.062451436020567 Change is -0.000000000000193 Root 62 : 5.068581364972704 Change is -0.000000000001037 Root 63 : 5.076537217244170 Change is -0.000000000001109 Root 64 : 5.189708356689565 Change is -0.000000000001356 Root 65 : 5.233433756847856 Change is -0.000000000001824 Root 66 : 5.263467944265489 Change is -0.000000000000190 Root 67 : 5.282734393275004 Change is -0.000000000001156 Root 68 : 5.325664035932241 Change is -0.000000000001526 Root 69 : 5.342385715615166 Change is -0.000000000001663 Root 70 : 5.483523702856001 Change is -0.000000000001385 Root 71 : 5.497186053145906 Change is -0.000000000001338 Root 72 : 5.532203214111640 Change is -0.000000000001640 Root 73 : 5.620806990476534 Change is -0.000000000000211 Root 74 : 5.638023644589895 Change is -0.000000000001530 Root 75 : 5.638830711534377 Change is -0.000000000002961 Root 76 : 5.667133682466650 Change is -0.000000000000292 Root 77 : 5.673955397733916 Change is -0.000000000000166 Root 78 : 5.739325518525387 Change is -0.000000000002702 Root 79 : 5.751893481804530 Change is -0.000000000000186 Root 80 : 5.763152290833093 Change is -0.000000000002376 Root 81 : 5.785709452204956 Change is -0.000000000001517 Root 82 : 5.790985490534870 Change is -0.000000000000538 Root 83 : 5.877650989059334 Change is -0.000000000004919 Root 84 : 5.890179045123851 Change is -0.000000000036316 Root 85 : 5.942656796312081 Change is -0.000000000011922 Root 86 : 5.950936218607498 Change is -0.000000000001712 Root 87 : 6.024200952135170 Change is -0.000000000000157 Root 88 : 6.025133619012831 Change is -0.000000000000292 Root 89 : 6.033354976619578 Change is -0.000000000001483 Root 90 : 6.065643353455833 Change is -0.000000000017258 Root 91 : 6.071852350155495 Change is -0.000000000014843 Root 92 : 6.107183890153405 Change is -0.000000000067653 Root 93 : 6.127041535810626 Change is -0.000000000004191 Root 94 : 6.130417190946303 Change is -0.000000000025550 Root 95 : 6.157081603394953 Change is -0.000000000000321 Root 96 : 6.159465482979113 Change is -0.000000000001832 Root 97 : 6.199331618921081 Change is -0.000000000007217 Root 98 : 6.219584309713417 Change is -0.000000000001538 Root 99 : 6.278337792457741 Change is -0.000000000004152 Root 100 : 6.297193665748232 Change is -0.000000000009808 Iteration 7 Dimension 609 NMult 8534 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000467675 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001011645600 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000313707 Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000077574 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000043240 Root 31 not converged, maximum delta is 0.000001000222786 Root 32 not converged, maximum delta is 0.000001003705708 Root 33 not converged, maximum delta is 0.000001000052870 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000825102 Root 39 not converged, maximum delta is 0.000001000058935 Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000219515 Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000004092 Root 46 has converged. Root 47 not converged, maximum delta is 0.000001001820699 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000102563 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000017312 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000136595 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000515871 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000061520 Root 72 not converged, maximum delta is 0.000001000174138 Root 73 not converged, maximum delta is 0.000001000049587 Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000124073 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000361433 Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000065728 Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001014855218 Root 85 not converged, maximum delta is 0.000001005585340 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000005990 Root 90 not converged, maximum delta is 0.000001003673755 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001011148523 Root 93 not converged, maximum delta is 0.000001000132082 Root 94 not converged, maximum delta is 0.000001007071625 Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000014243 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001541941642 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439144 Change is 0.000000000000250 Root 2 : 0.879666641306486 Change is -0.000000000000662 Root 3 : 1.262067395219391 Change is -0.000000000000313 Root 4 : 1.278512338762522 Change is 0.000000000000622 Root 5 : 1.569823465758623 Change is -0.000000000001002 Root 6 : 2.397375241216616 Change is 0.000000000000032 Root 7 : 2.403170648688530 Change is -0.000000000000695 Root 8 : 2.459710147096618 Change is -0.000000000000316 Root 9 : 2.608493175101759 Change is -0.000000000000778 Root 10 : 2.623556267384918 Change is -0.000000000000098 Root 11 : 2.633418801103506 Change is -0.000000000000490 Root 12 : 2.633927845500896 Change is -0.000000000000045 Root 13 : 2.637215966224284 Change is -0.000000000000096 Root 14 : 2.958271941738514 Change is -0.000000000000207 Root 15 : 2.960623558000807 Change is -0.000000000000227 Root 16 : 3.073883791264049 Change is -0.000000000000025 Root 17 : 3.251797783349489 Change is -0.000000000000047 Root 18 : 3.252149561932413 Change is -0.000000000000258 Root 19 : 3.255018631369366 Change is -0.000000000000063 Root 20 : 3.273130179419245 Change is -0.000000000000424 Root 21 : 3.438756965081654 Change is -0.000000000000389 Root 22 : 3.589299491599172 Change is -0.000000000000700 Root 23 : 3.681235206645534 Change is -0.000000000001142 Root 24 : 3.710340585088114 Change is -0.000000000000049 Root 25 : 3.721139930638518 Change is -0.000000000000205 Root 26 : 3.766371687913736 Change is -0.000000000000193 Root 27 : 3.871945556367255 Change is -0.000000000000068 Root 28 : 4.032223870282102 Change is -0.000000000000722 Root 29 : 4.034585342273805 Change is -0.000000000000066 Root 30 : 4.070860264908974 Change is -0.000000000000651 Root 31 : 4.128345307862689 Change is -0.000000000000591 Root 32 : 4.232456782391512 Change is -0.000000000007059 Root 33 : 4.248704941937299 Change is -0.000000000000895 Root 34 : 4.263755326761655 Change is -0.000000000000191 Root 35 : 4.267283000053819 Change is -0.000000000000210 Root 36 : 4.289231550724763 Change is -0.000000000000144 Root 37 : 4.405490772640094 Change is -0.000000000000131 Root 38 : 4.410872263765747 Change is -0.000000000000128 Root 39 : 4.445526417294397 Change is -0.000000000000185 Root 40 : 4.452597458296990 Change is -0.000000000001124 Root 41 : 4.458655852156381 Change is -0.000000000000138 Root 42 : 4.460080490553551 Change is -0.000000000000425 Root 43 : 4.583445369502505 Change is -0.000000000000326 Root 44 : 4.584109276512359 Change is -0.000000000000128 Root 45 : 4.585808618683775 Change is -0.000000000000739 Root 46 : 4.665285003692778 Change is -0.000000000000110 Root 47 : 4.709828455422864 Change is -0.000000000000542 Root 48 : 4.740061714184977 Change is -0.000000000000997 Root 49 : 4.748756711333613 Change is -0.000000000000500 Root 50 : 4.753079741125042 Change is -0.000000000000112 Root 51 : 4.757651993866929 Change is -0.000000000000155 Root 52 : 4.769405185999957 Change is -0.000000000000161 Root 53 : 4.879728777637211 Change is -0.000000000000155 Root 54 : 4.902335537521753 Change is -0.000000000000096 Root 55 : 4.911685567173195 Change is -0.000000000000157 Root 56 : 4.934773813416403 Change is -0.000000000000143 Root 57 : 4.963679596060256 Change is -0.000000000000503 Root 58 : 5.013685934617815 Change is -0.000000000000086 Root 59 : 5.017720537889965 Change is -0.000000000000094 Root 60 : 5.027910550031232 Change is -0.000000000000184 Root 61 : 5.062451436019831 Change is -0.000000000000736 Root 62 : 5.068581364972651 Change is -0.000000000000053 Root 63 : 5.076537217243625 Change is -0.000000000000545 Root 64 : 5.189708356688982 Change is -0.000000000000583 Root 65 : 5.233433756847238 Change is -0.000000000000618 Root 66 : 5.263467944265391 Change is -0.000000000000099 Root 67 : 5.282734393274418 Change is -0.000000000000586 Root 68 : 5.325664035932180 Change is -0.000000000000061 Root 69 : 5.342385715614445 Change is -0.000000000000721 Root 70 : 5.483523702855426 Change is -0.000000000000574 Root 71 : 5.497186053145231 Change is -0.000000000000675 Root 72 : 5.532203214111079 Change is -0.000000000000560 Root 73 : 5.620806990476428 Change is -0.000000000000105 Root 74 : 5.638023644589136 Change is -0.000000000000758 Root 75 : 5.638830711533087 Change is -0.000000000001290 Root 76 : 5.667133682464844 Change is -0.000000000001807 Root 77 : 5.673955397733798 Change is -0.000000000000119 Root 78 : 5.739325518524037 Change is -0.000000000001350 Root 79 : 5.751893481804376 Change is -0.000000000000153 Root 80 : 5.763152290832856 Change is -0.000000000000237 Root 81 : 5.785709452204824 Change is -0.000000000000132 Root 82 : 5.790985490531497 Change is -0.000000000003372 Root 83 : 5.877650989052844 Change is -0.000000000006490 Root 84 : 5.890179045103634 Change is -0.000000000020218 Root 85 : 5.942656796308385 Change is -0.000000000003696 Root 86 : 5.950936218606662 Change is -0.000000000000836 Root 87 : 6.024200952135028 Change is -0.000000000000142 Root 88 : 6.025133619012699 Change is -0.000000000000131 Root 89 : 6.033354976618870 Change is -0.000000000000708 Root 90 : 6.065643353450866 Change is -0.000000000004967 Root 91 : 6.071852350149974 Change is -0.000000000005520 Root 92 : 6.107183890093359 Change is -0.000000000060046 Root 93 : 6.127041535808990 Change is -0.000000000001636 Root 94 : 6.130417190939958 Change is -0.000000000006345 Root 95 : 6.157081603393620 Change is -0.000000000001333 Root 96 : 6.159465482978868 Change is -0.000000000000245 Root 97 : 6.199331618917740 Change is -0.000000000003342 Root 98 : 6.219584309713313 Change is -0.000000000000103 Root 99 : 6.278337792457413 Change is -0.000000000000329 Root 100 : 6.297193665738256 Change is -0.000000000009976 Iteration 8 Dimension 641 NMult 8566 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000085456 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000192887 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000045139 Root 11 not converged, maximum delta is 0.000001000049214 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000258126 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000036644 Root 22 not converged, maximum delta is 0.000001000572349 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000158595 Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000195897 Root 30 not converged, maximum delta is 0.000001001067444 Root 31 not converged, maximum delta is 0.000001000232957 Root 32 not converged, maximum delta is 0.000001004855485 Root 33 not converged, maximum delta is 0.000001000052877 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000154447 Root 39 not converged, maximum delta is 0.000001000393451 Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000219504 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000683596 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000012181 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000017927 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001010570254 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000146287 Root 72 not converged, maximum delta is 0.000001000137149 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000149731 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001007460171 Root 84 not converged, maximum delta is 0.000001000544980 Root 85 not converged, maximum delta is 0.000001000134232 Root 86 not converged, maximum delta is 0.000001001743404 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000213873 Root 90 not converged, maximum delta is 0.000001001801414 Root 91 not converged, maximum delta is 0.000001000194490 Root 92 not converged, maximum delta is 0.000001005982329 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000403984 Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000192890 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000002548163838 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437884 Change is -0.000000000001260 Root 2 : 0.879666641305996 Change is -0.000000000000490 Root 3 : 1.262067395219049 Change is -0.000000000000342 Root 4 : 1.278512338761726 Change is -0.000000000000796 Root 5 : 1.569823465758664 Change is 0.000000000000041 Root 6 : 2.397375241216254 Change is -0.000000000000362 Root 7 : 2.403170648689071 Change is 0.000000000000541 Root 8 : 2.459710147096663 Change is 0.000000000000045 Root 9 : 2.608493175101800 Change is 0.000000000000041 Root 10 : 2.623556267384906 Change is -0.000000000000013 Root 11 : 2.633418801103348 Change is -0.000000000000158 Root 12 : 2.633927845500776 Change is -0.000000000000120 Root 13 : 2.637215966224201 Change is -0.000000000000082 Root 14 : 2.958271941738418 Change is -0.000000000000096 Root 15 : 2.960623558000989 Change is 0.000000000000182 Root 16 : 3.073883791263970 Change is -0.000000000000079 Root 17 : 3.251797783349368 Change is -0.000000000000121 Root 18 : 3.252149561932406 Change is -0.000000000000007 Root 19 : 3.255018631369198 Change is -0.000000000000168 Root 20 : 3.273130179418992 Change is -0.000000000000252 Root 21 : 3.438756965081713 Change is 0.000000000000060 Root 22 : 3.589299491598905 Change is -0.000000000000267 Root 23 : 3.681235206645490 Change is -0.000000000000044 Root 24 : 3.710340585087121 Change is -0.000000000000992 Root 25 : 3.721139930638465 Change is -0.000000000000053 Root 26 : 3.766371687913645 Change is -0.000000000000091 Root 27 : 3.871945556367088 Change is -0.000000000000167 Root 28 : 4.032223870281983 Change is -0.000000000000119 Root 29 : 4.034585342273676 Change is -0.000000000000129 Root 30 : 4.070860264908637 Change is -0.000000000000338 Root 31 : 4.128345307862393 Change is -0.000000000000297 Root 32 : 4.232456782389716 Change is -0.000000000001796 Root 33 : 4.248704941937189 Change is -0.000000000000110 Root 34 : 4.263755326761524 Change is -0.000000000000131 Root 35 : 4.267283000053692 Change is -0.000000000000127 Root 36 : 4.289231550724599 Change is -0.000000000000164 Root 37 : 4.405490772639988 Change is -0.000000000000106 Root 38 : 4.410872263765022 Change is -0.000000000000725 Root 39 : 4.445526417292790 Change is -0.000000000001607 Root 40 : 4.452597458296681 Change is -0.000000000000310 Root 41 : 4.458655852156296 Change is -0.000000000000085 Root 42 : 4.460080490553350 Change is -0.000000000000200 Root 43 : 4.583445369502424 Change is -0.000000000000081 Root 44 : 4.584109276512280 Change is -0.000000000000079 Root 45 : 4.585808618683505 Change is -0.000000000000269 Root 46 : 4.665285003692617 Change is -0.000000000000162 Root 47 : 4.709828455422597 Change is -0.000000000000267 Root 48 : 4.740061714184936 Change is -0.000000000000041 Root 49 : 4.748756711333233 Change is -0.000000000000381 Root 50 : 4.753079741124911 Change is -0.000000000000131 Root 51 : 4.757651993866821 Change is -0.000000000000108 Root 52 : 4.769405185999807 Change is -0.000000000000150 Root 53 : 4.879728777637127 Change is -0.000000000000083 Root 54 : 4.902335537521619 Change is -0.000000000000134 Root 55 : 4.911685567173093 Change is -0.000000000000102 Root 56 : 4.934773813416336 Change is -0.000000000000066 Root 57 : 4.963679596059802 Change is -0.000000000000454 Root 58 : 5.013685934617751 Change is -0.000000000000063 Root 59 : 5.017720537889903 Change is -0.000000000000062 Root 60 : 5.027910550031177 Change is -0.000000000000054 Root 61 : 5.062451436019726 Change is -0.000000000000104 Root 62 : 5.068581364972528 Change is -0.000000000000123 Root 63 : 5.076537217243551 Change is -0.000000000000073 Root 64 : 5.189708356688888 Change is -0.000000000000094 Root 65 : 5.233433756846734 Change is -0.000000000000505 Root 66 : 5.263467944265340 Change is -0.000000000000051 Root 67 : 5.282734393274302 Change is -0.000000000000117 Root 68 : 5.325664035932023 Change is -0.000000000000157 Root 69 : 5.342385715614101 Change is -0.000000000000344 Root 70 : 5.483523702855331 Change is -0.000000000000095 Root 71 : 5.497186053144808 Change is -0.000000000000422 Root 72 : 5.532203214110765 Change is -0.000000000000314 Root 73 : 5.620806990475049 Change is -0.000000000001380 Root 74 : 5.638023644589039 Change is -0.000000000000097 Root 75 : 5.638830711532951 Change is -0.000000000000136 Root 76 : 5.667133682463905 Change is -0.000000000000940 Root 77 : 5.673955397733675 Change is -0.000000000000123 Root 78 : 5.739325518523244 Change is -0.000000000000793 Root 79 : 5.751893481804411 Change is 0.000000000000035 Root 80 : 5.763152290832763 Change is -0.000000000000094 Root 81 : 5.785709452204072 Change is -0.000000000000751 Root 82 : 5.790985490531491 Change is -0.000000000000006 Root 83 : 5.877650989049097 Change is -0.000000000003748 Root 84 : 5.890179045094499 Change is -0.000000000009135 Root 85 : 5.942656796307120 Change is -0.000000000001265 Root 86 : 5.950936218606580 Change is -0.000000000000082 Root 87 : 6.024200952134913 Change is -0.000000000000116 Root 88 : 6.025133619012533 Change is -0.000000000000166 Root 89 : 6.033354976618519 Change is -0.000000000000351 Root 90 : 6.065643353448997 Change is -0.000000000001869 Root 91 : 6.071852350149545 Change is -0.000000000000429 Root 92 : 6.107183890042267 Change is -0.000000000051092 Root 93 : 6.127041535807789 Change is -0.000000000001202 Root 94 : 6.130417190938155 Change is -0.000000000001803 Root 95 : 6.157081603393548 Change is -0.000000000000072 Root 96 : 6.159465482978222 Change is -0.000000000000646 Root 97 : 6.199331618917626 Change is -0.000000000000114 Root 98 : 6.219584309713221 Change is -0.000000000000093 Root 99 : 6.278337792457172 Change is -0.000000000000240 Root 100 : 6.297193665724026 Change is -0.000000000014230 Iteration 9 Dimension 671 NMult 8596 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000090748 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000022824 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000070511 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000000739 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001010979285 Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000152737 Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000026063 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000008762 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000577225 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000018292 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001002632735 Root 84 not converged, maximum delta is 0.000001001402961 Root 85 not converged, maximum delta is 0.000001000134244 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000066571 Root 90 not converged, maximum delta is 0.000001002756716 Root 91 not converged, maximum delta is 0.000001000645343 Root 92 not converged, maximum delta is 0.000001008008378 Root 93 not converged, maximum delta is 0.000001000092945 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000005606589980 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438860 Change is 0.000000000000976 Root 2 : 0.879666641306323 Change is 0.000000000000326 Root 3 : 1.262067395218174 Change is -0.000000000000876 Root 4 : 1.278512338762336 Change is 0.000000000000610 Root 5 : 1.569823465758240 Change is -0.000000000000424 Root 6 : 2.397375241215551 Change is -0.000000000000703 Root 7 : 2.403170648689222 Change is 0.000000000000151 Root 8 : 2.459710147096676 Change is 0.000000000000013 Root 9 : 2.608493175101686 Change is -0.000000000000114 Root 10 : 2.623556267384183 Change is -0.000000000000722 Root 11 : 2.633418801103203 Change is -0.000000000000146 Root 12 : 2.633927845500813 Change is 0.000000000000037 Root 13 : 2.637215966224096 Change is -0.000000000000106 Root 14 : 2.958271941738229 Change is -0.000000000000189 Root 15 : 2.960623558000855 Change is -0.000000000000134 Root 16 : 3.073883791263907 Change is -0.000000000000063 Root 17 : 3.251797783349296 Change is -0.000000000000071 Root 18 : 3.252149561932376 Change is -0.000000000000029 Root 19 : 3.255018631369328 Change is 0.000000000000130 Root 20 : 3.273130179419092 Change is 0.000000000000100 Root 21 : 3.438756965081356 Change is -0.000000000000357 Root 22 : 3.589299491599043 Change is 0.000000000000137 Root 23 : 3.681235206645314 Change is -0.000000000000175 Root 24 : 3.710340585087180 Change is 0.000000000000059 Root 25 : 3.721139930638516 Change is 0.000000000000051 Root 26 : 3.766371687911337 Change is -0.000000000002308 Root 27 : 3.871945556367188 Change is 0.000000000000100 Root 28 : 4.032223870282005 Change is 0.000000000000022 Root 29 : 4.034585342272870 Change is -0.000000000000806 Root 30 : 4.070860264908471 Change is -0.000000000000166 Root 31 : 4.128345307862459 Change is 0.000000000000067 Root 32 : 4.232456782389542 Change is -0.000000000000174 Root 33 : 4.248704941937025 Change is -0.000000000000164 Root 34 : 4.263755326761420 Change is -0.000000000000104 Root 35 : 4.267283000053563 Change is -0.000000000000128 Root 36 : 4.289231550724594 Change is -0.000000000000005 Root 37 : 4.405490772639956 Change is -0.000000000000032 Root 38 : 4.410872263764644 Change is -0.000000000000378 Root 39 : 4.445526417292033 Change is -0.000000000000757 Root 40 : 4.452597458296368 Change is -0.000000000000313 Root 41 : 4.458655852156145 Change is -0.000000000000151 Root 42 : 4.460080490553263 Change is -0.000000000000087 Root 43 : 4.583445369502314 Change is -0.000000000000110 Root 44 : 4.584109276512265 Change is -0.000000000000015 Root 45 : 4.585808618683428 Change is -0.000000000000077 Root 46 : 4.665285003692602 Change is -0.000000000000015 Root 47 : 4.709828455422571 Change is -0.000000000000027 Root 48 : 4.740061714184893 Change is -0.000000000000042 Root 49 : 4.748756711333196 Change is -0.000000000000036 Root 50 : 4.753079741124818 Change is -0.000000000000093 Root 51 : 4.757651993866798 Change is -0.000000000000023 Root 52 : 4.769405185999737 Change is -0.000000000000070 Root 53 : 4.879728777637071 Change is -0.000000000000057 Root 54 : 4.902335537521571 Change is -0.000000000000048 Root 55 : 4.911685567173071 Change is -0.000000000000022 Root 56 : 4.934773813416229 Change is -0.000000000000107 Root 57 : 4.963679596059584 Change is -0.000000000000218 Root 58 : 5.013685934617667 Change is -0.000000000000084 Root 59 : 5.017720537889797 Change is -0.000000000000106 Root 60 : 5.027910550031108 Change is -0.000000000000069 Root 61 : 5.062451436019697 Change is -0.000000000000029 Root 62 : 5.068581364972460 Change is -0.000000000000067 Root 63 : 5.076537217243477 Change is -0.000000000000075 Root 64 : 5.189708356688761 Change is -0.000000000000127 Root 65 : 5.233433756846488 Change is -0.000000000000245 Root 66 : 5.263467944265177 Change is -0.000000000000163 Root 67 : 5.282734393273914 Change is -0.000000000000387 Root 68 : 5.325664035931972 Change is -0.000000000000051 Root 69 : 5.342385715613945 Change is -0.000000000000157 Root 70 : 5.483523702855233 Change is -0.000000000000097 Root 71 : 5.497186053144680 Change is -0.000000000000128 Root 72 : 5.532203214110544 Change is -0.000000000000221 Root 73 : 5.620806990475018 Change is -0.000000000000031 Root 74 : 5.638023644588968 Change is -0.000000000000071 Root 75 : 5.638830711532797 Change is -0.000000000000155 Root 76 : 5.667133682463410 Change is -0.000000000000495 Root 77 : 5.673955397733586 Change is -0.000000000000089 Root 78 : 5.739325518523128 Change is -0.000000000000116 Root 79 : 5.751893481804324 Change is -0.000000000000086 Root 80 : 5.763152290832697 Change is -0.000000000000066 Root 81 : 5.785709452203974 Change is -0.000000000000097 Root 82 : 5.790985490531401 Change is -0.000000000000090 Root 83 : 5.877650989044216 Change is -0.000000000004880 Root 84 : 5.890179045090785 Change is -0.000000000003713 Root 85 : 5.942656796306831 Change is -0.000000000000289 Root 86 : 5.950936218606154 Change is -0.000000000000425 Root 87 : 6.024200952134843 Change is -0.000000000000069 Root 88 : 6.025133619012402 Change is -0.000000000000132 Root 89 : 6.033354976618264 Change is -0.000000000000255 Root 90 : 6.065643353448181 Change is -0.000000000000816 Root 91 : 6.071852350147073 Change is -0.000000000002472 Root 92 : 6.107183890007728 Change is -0.000000000034539 Root 93 : 6.127041535807553 Change is -0.000000000000236 Root 94 : 6.130417190937345 Change is -0.000000000000809 Root 95 : 6.157081603393419 Change is -0.000000000000129 Root 96 : 6.159465482977797 Change is -0.000000000000424 Root 97 : 6.199331618917364 Change is -0.000000000000261 Root 98 : 6.219584309713118 Change is -0.000000000000102 Root 99 : 6.278337792456954 Change is -0.000000000000218 Root 100 : 6.297193665695983 Change is -0.000000000028043 Iteration 10 Dimension 690 NMult 8615 Root 1 not converged, maximum delta is 0.000001000225130 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000057532 Root 4 not converged, maximum delta is 0.000001000212034 Root 5 not converged, maximum delta is 0.000001000022701 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000007524 Root 12 has converged. Root 13 not converged, maximum delta is 0.000001000004608 Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001007213360 Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000040290 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000076723 Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000153392 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000209407 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000791338 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000008158 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000691802 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000102882 Root 84 not converged, maximum delta is 0.000001004291177 Root 85 not converged, maximum delta is 0.000001000047090 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001001305961 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001003740575 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000229528 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000013928087986 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439006 Change is 0.000000000000146 Root 2 : 0.879666641305949 Change is -0.000000000000374 Root 3 : 1.262067395218312 Change is 0.000000000000139 Root 4 : 1.278512338762035 Change is -0.000000000000301 Root 5 : 1.569823465758490 Change is 0.000000000000250 Root 6 : 2.397375241215556 Change is 0.000000000000004 Root 7 : 2.403170648688975 Change is -0.000000000000247 Root 8 : 2.459710147096857 Change is 0.000000000000181 Root 9 : 2.608493175101721 Change is 0.000000000000035 Root 10 : 2.623556267384333 Change is 0.000000000000150 Root 11 : 2.633418801103271 Change is 0.000000000000068 Root 12 : 2.633927845500810 Change is -0.000000000000003 Root 13 : 2.637215966224308 Change is 0.000000000000212 Root 14 : 2.958271941738261 Change is 0.000000000000032 Root 15 : 2.960623558000929 Change is 0.000000000000074 Root 16 : 3.073883791263951 Change is 0.000000000000044 Root 17 : 3.251797783349347 Change is 0.000000000000051 Root 18 : 3.252149561932426 Change is 0.000000000000049 Root 19 : 3.255018631369222 Change is -0.000000000000105 Root 20 : 3.273130179418973 Change is -0.000000000000119 Root 21 : 3.438756965081416 Change is 0.000000000000060 Root 22 : 3.589299491598573 Change is -0.000000000000469 Root 23 : 3.681235206645282 Change is -0.000000000000032 Root 24 : 3.710340585086974 Change is -0.000000000000207 Root 25 : 3.721139930638425 Change is -0.000000000000090 Root 26 : 3.766371687910730 Change is -0.000000000000607 Root 27 : 3.871945556367170 Change is -0.000000000000017 Root 28 : 4.032223870282002 Change is -0.000000000000003 Root 29 : 4.034585342272642 Change is -0.000000000000228 Root 30 : 4.070860264908391 Change is -0.000000000000079 Root 31 : 4.128345307862476 Change is 0.000000000000017 Root 32 : 4.232456782388271 Change is -0.000000000001270 Root 33 : 4.248704941936963 Change is -0.000000000000062 Root 34 : 4.263755326761408 Change is -0.000000000000013 Root 35 : 4.267283000053543 Change is -0.000000000000020 Root 36 : 4.289231550724566 Change is -0.000000000000029 Root 37 : 4.405490772639953 Change is -0.000000000000003 Root 38 : 4.410872263764642 Change is -0.000000000000003 Root 39 : 4.445526417291930 Change is -0.000000000000103 Root 40 : 4.452597458296352 Change is -0.000000000000016 Root 41 : 4.458655852156165 Change is 0.000000000000019 Root 42 : 4.460080490553196 Change is -0.000000000000068 Root 43 : 4.583445369502379 Change is 0.000000000000065 Root 44 : 4.584109276512260 Change is -0.000000000000006 Root 45 : 4.585808618683366 Change is -0.000000000000062 Root 46 : 4.665285003692604 Change is 0.000000000000003 Root 47 : 4.709828455422552 Change is -0.000000000000018 Root 48 : 4.740061714184951 Change is 0.000000000000057 Root 49 : 4.748756711333102 Change is -0.000000000000094 Root 50 : 4.753079741124816 Change is -0.000000000000002 Root 51 : 4.757651993866791 Change is -0.000000000000007 Root 52 : 4.769405185999724 Change is -0.000000000000014 Root 53 : 4.879728777637074 Change is 0.000000000000003 Root 54 : 4.902335537521560 Change is -0.000000000000011 Root 55 : 4.911685567173067 Change is -0.000000000000004 Root 56 : 4.934773813416220 Change is -0.000000000000009 Root 57 : 4.963679596059573 Change is -0.000000000000011 Root 58 : 5.013685934617704 Change is 0.000000000000036 Root 59 : 5.017720537889782 Change is -0.000000000000014 Root 60 : 5.027910550031145 Change is 0.000000000000037 Root 61 : 5.062451436019737 Change is 0.000000000000039 Root 62 : 5.068581364972522 Change is 0.000000000000062 Root 63 : 5.076537217243503 Change is 0.000000000000026 Root 64 : 5.189708356688799 Change is 0.000000000000038 Root 65 : 5.233433756846503 Change is 0.000000000000014 Root 66 : 5.263467944265190 Change is 0.000000000000014 Root 67 : 5.282734393273810 Change is -0.000000000000105 Root 68 : 5.325664035932001 Change is 0.000000000000029 Root 69 : 5.342385715613927 Change is -0.000000000000017 Root 70 : 5.483523702855243 Change is 0.000000000000010 Root 71 : 5.497186053144661 Change is -0.000000000000019 Root 72 : 5.532203214110579 Change is 0.000000000000035 Root 73 : 5.620806990475011 Change is -0.000000000000006 Root 74 : 5.638023644588984 Change is 0.000000000000016 Root 75 : 5.638830711532776 Change is -0.000000000000020 Root 76 : 5.667133682463380 Change is -0.000000000000030 Root 77 : 5.673955397733525 Change is -0.000000000000061 Root 78 : 5.739325518523155 Change is 0.000000000000027 Root 79 : 5.751893481804288 Change is -0.000000000000036 Root 80 : 5.763152290832739 Change is 0.000000000000042 Root 81 : 5.785709452203990 Change is 0.000000000000016 Root 82 : 5.790985490531321 Change is -0.000000000000080 Root 83 : 5.877650989043167 Change is -0.000000000001050 Root 84 : 5.890179045089464 Change is -0.000000000001322 Root 85 : 5.942656796306756 Change is -0.000000000000075 Root 86 : 5.950936218606135 Change is -0.000000000000019 Root 87 : 6.024200952134819 Change is -0.000000000000024 Root 88 : 6.025133619012486 Change is 0.000000000000085 Root 89 : 6.033354976618099 Change is -0.000000000000165 Root 90 : 6.065643353447858 Change is -0.000000000000322 Root 91 : 6.071852350146421 Change is -0.000000000000652 Root 92 : 6.107183889991876 Change is -0.000000000015852 Root 93 : 6.127041535807003 Change is -0.000000000000550 Root 94 : 6.130417190936441 Change is -0.000000000000904 Root 95 : 6.157081603393456 Change is 0.000000000000037 Root 96 : 6.159465482977748 Change is -0.000000000000050 Root 97 : 6.199331618917350 Change is -0.000000000000014 Root 98 : 6.219584309713092 Change is -0.000000000000026 Root 99 : 6.278337792456828 Change is -0.000000000000127 Root 100 : 6.297193665630264 Change is -0.000000000065719 Iteration 11 Dimension 709 NMult 8634 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001001389830 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000068639 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000022699 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000184510 Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000031688 Root 50 not converged, maximum delta is 0.000001000791248 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000008535 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000826852 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000195466 Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000079244 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000130005 Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000155296 Root 85 not converged, maximum delta is 0.000001000408638 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000267094 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001001026242 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000052227 Root 100 not converged, maximum delta is 0.000034976968828 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437967 Change is -0.000000000001039 Root 2 : 0.879666641306104 Change is 0.000000000000155 Root 3 : 1.262067395217992 Change is -0.000000000000321 Root 4 : 1.278512338761732 Change is -0.000000000000303 Root 5 : 1.569823465757701 Change is -0.000000000000788 Root 6 : 2.397375241215048 Change is -0.000000000000508 Root 7 : 2.403170648688937 Change is -0.000000000000038 Root 8 : 2.459710147096620 Change is -0.000000000000238 Root 9 : 2.608493175101498 Change is -0.000000000000224 Root 10 : 2.623556267384105 Change is -0.000000000000228 Root 11 : 2.633418801102899 Change is -0.000000000000372 Root 12 : 2.633927845500738 Change is -0.000000000000071 Root 13 : 2.637215966222720 Change is -0.000000000001588 Root 14 : 2.958271941738047 Change is -0.000000000000214 Root 15 : 2.960623558000737 Change is -0.000000000000193 Root 16 : 3.073883791263909 Change is -0.000000000000042 Root 17 : 3.251797783349220 Change is -0.000000000000127 Root 18 : 3.252149561932286 Change is -0.000000000000140 Root 19 : 3.255018631368994 Change is -0.000000000000228 Root 20 : 3.273130179418895 Change is -0.000000000000078 Root 21 : 3.438756965081175 Change is -0.000000000000241 Root 22 : 3.589299491598409 Change is -0.000000000000165 Root 23 : 3.681235206645259 Change is -0.000000000000023 Root 24 : 3.710340585086983 Change is 0.000000000000010 Root 25 : 3.721139930638238 Change is -0.000000000000188 Root 26 : 3.766371687910384 Change is -0.000000000000346 Root 27 : 3.871945556367027 Change is -0.000000000000144 Root 28 : 4.032223870281425 Change is -0.000000000000577 Root 29 : 4.034585342272533 Change is -0.000000000000110 Root 30 : 4.070860264908311 Change is -0.000000000000080 Root 31 : 4.128345307862262 Change is -0.000000000000214 Root 32 : 4.232456782388185 Change is -0.000000000000087 Root 33 : 4.248704941936849 Change is -0.000000000000114 Root 34 : 4.263755326761313 Change is -0.000000000000094 Root 35 : 4.267283000053452 Change is -0.000000000000091 Root 36 : 4.289231550724446 Change is -0.000000000000119 Root 37 : 4.405490772639871 Change is -0.000000000000082 Root 38 : 4.410872263764607 Change is -0.000000000000035 Root 39 : 4.445526417291870 Change is -0.000000000000060 Root 40 : 4.452597458296254 Change is -0.000000000000098 Root 41 : 4.458655852156078 Change is -0.000000000000085 Root 42 : 4.460080490553132 Change is -0.000000000000063 Root 43 : 4.583445369502252 Change is -0.000000000000127 Root 44 : 4.584109276512103 Change is -0.000000000000157 Root 45 : 4.585808618683129 Change is -0.000000000000237 Root 46 : 4.665285003692481 Change is -0.000000000000124 Root 47 : 4.709828455422398 Change is -0.000000000000154 Root 48 : 4.740061714184815 Change is -0.000000000000136 Root 49 : 4.748756711332983 Change is -0.000000000000119 Root 50 : 4.753079741122241 Change is -0.000000000002575 Root 51 : 4.757651993866616 Change is -0.000000000000175 Root 52 : 4.769405185999604 Change is -0.000000000000119 Root 53 : 4.879728777636980 Change is -0.000000000000094 Root 54 : 4.902335537521470 Change is -0.000000000000091 Root 55 : 4.911685567172944 Change is -0.000000000000123 Root 56 : 4.934773813416091 Change is -0.000000000000129 Root 57 : 4.963679596059258 Change is -0.000000000000315 Root 58 : 5.013685934617560 Change is -0.000000000000144 Root 59 : 5.017720537889661 Change is -0.000000000000122 Root 60 : 5.027910550030709 Change is -0.000000000000435 Root 61 : 5.062451436019648 Change is -0.000000000000088 Root 62 : 5.068581364972395 Change is -0.000000000000127 Root 63 : 5.076537217243359 Change is -0.000000000000144 Root 64 : 5.189708356688660 Change is -0.000000000000138 Root 65 : 5.233433756846372 Change is -0.000000000000131 Root 66 : 5.263467944265052 Change is -0.000000000000138 Root 67 : 5.282734393273713 Change is -0.000000000000097 Root 68 : 5.325664035931904 Change is -0.000000000000097 Root 69 : 5.342385715613810 Change is -0.000000000000117 Root 70 : 5.483523702855087 Change is -0.000000000000156 Root 71 : 5.497186053144517 Change is -0.000000000000144 Root 72 : 5.532203214110443 Change is -0.000000000000136 Root 73 : 5.620806990474906 Change is -0.000000000000106 Root 74 : 5.638023644588856 Change is -0.000000000000128 Root 75 : 5.638830711532631 Change is -0.000000000000145 Root 76 : 5.667133682463326 Change is -0.000000000000053 Root 77 : 5.673955397733429 Change is -0.000000000000096 Root 78 : 5.739325518523000 Change is -0.000000000000155 Root 79 : 5.751893481804233 Change is -0.000000000000055 Root 80 : 5.763152290832617 Change is -0.000000000000121 Root 81 : 5.785709452203930 Change is -0.000000000000060 Root 82 : 5.790985490531209 Change is -0.000000000000113 Root 83 : 5.877650989042551 Change is -0.000000000000616 Root 84 : 5.890179045088143 Change is -0.000000000001321 Root 85 : 5.942656796306299 Change is -0.000000000000457 Root 86 : 5.950936218605995 Change is -0.000000000000140 Root 87 : 6.024200952134712 Change is -0.000000000000107 Root 88 : 6.025133619012462 Change is -0.000000000000024 Root 89 : 6.033354976618038 Change is -0.000000000000061 Root 90 : 6.065643353444863 Change is -0.000000000002995 Root 91 : 6.071852350146234 Change is -0.000000000000188 Root 92 : 6.107183889988648 Change is -0.000000000003228 Root 93 : 6.127041535806768 Change is -0.000000000000236 Root 94 : 6.130417190935815 Change is -0.000000000000626 Root 95 : 6.157081603392607 Change is -0.000000000000850 Root 96 : 6.159465482977531 Change is -0.000000000000217 Root 97 : 6.199331618917193 Change is -0.000000000000157 Root 98 : 6.219584309713018 Change is -0.000000000000074 Root 99 : 6.278337792456553 Change is -0.000000000000274 Root 100 : 6.297193665473792 Change is -0.000000000156472 Iteration 12 Dimension 722 NMult 8647 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000060304 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000065124 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000113508 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000094986 Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000542642 Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000068755 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000172979 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001003368550 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000193700 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000026626 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001005836117 Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000068653 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 not converged, maximum delta is 0.000001000123696 Root 94 not converged, maximum delta is 0.000001004276438 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000087577762085 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437855 Change is -0.000000000000112 Root 2 : 0.879666641305202 Change is -0.000000000000902 Root 3 : 1.262067395218955 Change is 0.000000000000963 Root 4 : 1.278512338761480 Change is -0.000000000000252 Root 5 : 1.569823465757823 Change is 0.000000000000121 Root 6 : 2.397375241215814 Change is 0.000000000000765 Root 7 : 2.403170648688488 Change is -0.000000000000449 Root 8 : 2.459710147096744 Change is 0.000000000000124 Root 9 : 2.608493175101544 Change is 0.000000000000046 Root 10 : 2.623556267384155 Change is 0.000000000000050 Root 11 : 2.633418801102908 Change is 0.000000000000009 Root 12 : 2.633927845500515 Change is -0.000000000000223 Root 13 : 2.637215966222842 Change is 0.000000000000122 Root 14 : 2.958271941737873 Change is -0.000000000000174 Root 15 : 2.960623558000619 Change is -0.000000000000118 Root 16 : 3.073883791263795 Change is -0.000000000000114 Root 17 : 3.251797783349374 Change is 0.000000000000154 Root 18 : 3.252149561932075 Change is -0.000000000000211 Root 19 : 3.255018631368976 Change is -0.000000000000017 Root 20 : 3.273130179418774 Change is -0.000000000000121 Root 21 : 3.438756965081150 Change is -0.000000000000025 Root 22 : 3.589299491598443 Change is 0.000000000000034 Root 23 : 3.681235206645312 Change is 0.000000000000052 Root 24 : 3.710340585086828 Change is -0.000000000000155 Root 25 : 3.721139930638284 Change is 0.000000000000046 Root 26 : 3.766371687910406 Change is 0.000000000000023 Root 27 : 3.871945556367169 Change is 0.000000000000142 Root 28 : 4.032223870281205 Change is -0.000000000000221 Root 29 : 4.034585342272523 Change is -0.000000000000009 Root 30 : 4.070860264908179 Change is -0.000000000000132 Root 31 : 4.128345307862331 Change is 0.000000000000069 Root 32 : 4.232456782388103 Change is -0.000000000000082 Root 33 : 4.248704941936882 Change is 0.000000000000033 Root 34 : 4.263755326761354 Change is 0.000000000000041 Root 35 : 4.267283000053429 Change is -0.000000000000023 Root 36 : 4.289231550724375 Change is -0.000000000000071 Root 37 : 4.405490772639901 Change is 0.000000000000030 Root 38 : 4.410872263764557 Change is -0.000000000000049 Root 39 : 4.445526417291891 Change is 0.000000000000022 Root 40 : 4.452597458296265 Change is 0.000000000000011 Root 41 : 4.458655852156089 Change is 0.000000000000011 Root 42 : 4.460080490553112 Change is -0.000000000000020 Root 43 : 4.583445369502261 Change is 0.000000000000008 Root 44 : 4.584109276512170 Change is 0.000000000000068 Root 45 : 4.585808618683110 Change is -0.000000000000019 Root 46 : 4.665285003692477 Change is -0.000000000000004 Root 47 : 4.709828455422368 Change is -0.000000000000030 Root 48 : 4.740061714184806 Change is -0.000000000000009 Root 49 : 4.748756711332960 Change is -0.000000000000023 Root 50 : 4.753079741121574 Change is -0.000000000000667 Root 51 : 4.757651993866590 Change is -0.000000000000026 Root 52 : 4.769405185999605 Change is 0.000000000000001 Root 53 : 4.879728777636931 Change is -0.000000000000048 Root 54 : 4.902335537520639 Change is -0.000000000000831 Root 55 : 4.911685567172979 Change is 0.000000000000035 Root 56 : 4.934773813416168 Change is 0.000000000000078 Root 57 : 4.963679596059242 Change is -0.000000000000017 Root 58 : 5.013685934617567 Change is 0.000000000000007 Root 59 : 5.017720537889649 Change is -0.000000000000011 Root 60 : 5.027910550030717 Change is 0.000000000000008 Root 61 : 5.062451436019548 Change is -0.000000000000100 Root 62 : 5.068581364972371 Change is -0.000000000000024 Root 63 : 5.076537217242884 Change is -0.000000000000475 Root 64 : 5.189708356688644 Change is -0.000000000000017 Root 65 : 5.233433756846294 Change is -0.000000000000079 Root 66 : 5.263467944265078 Change is 0.000000000000026 Root 67 : 5.282734393273671 Change is -0.000000000000042 Root 68 : 5.325664035931254 Change is -0.000000000000650 Root 69 : 5.342385715613800 Change is -0.000000000000010 Root 70 : 5.483523702855040 Change is -0.000000000000048 Root 71 : 5.497186053144222 Change is -0.000000000000295 Root 72 : 5.532203214110504 Change is 0.000000000000061 Root 73 : 5.620806990474899 Change is -0.000000000000006 Root 74 : 5.638023644588812 Change is -0.000000000000043 Root 75 : 5.638830711532571 Change is -0.000000000000060 Root 76 : 5.667133682463339 Change is 0.000000000000013 Root 77 : 5.673955397733471 Change is 0.000000000000043 Root 78 : 5.739325518523015 Change is 0.000000000000015 Root 79 : 5.751893481804136 Change is -0.000000000000097 Root 80 : 5.763152290831520 Change is -0.000000000001098 Root 81 : 5.785709452203875 Change is -0.000000000000055 Root 82 : 5.790985490531154 Change is -0.000000000000055 Root 83 : 5.877650989042279 Change is -0.000000000000271 Root 84 : 5.890179045087192 Change is -0.000000000000951 Root 85 : 5.942656796306374 Change is 0.000000000000075 Root 86 : 5.950936218605947 Change is -0.000000000000048 Root 87 : 6.024200952134608 Change is -0.000000000000104 Root 88 : 6.025133619012219 Change is -0.000000000000243 Root 89 : 6.033354976617988 Change is -0.000000000000049 Root 90 : 6.065643353440097 Change is -0.000000000004766 Root 91 : 6.071852350146061 Change is -0.000000000000172 Root 92 : 6.107183889986794 Change is -0.000000000001854 Root 93 : 6.127041535806677 Change is -0.000000000000091 Root 94 : 6.130417190934487 Change is -0.000000000001329 Root 95 : 6.157081603392668 Change is 0.000000000000062 Root 96 : 6.159465482977466 Change is -0.000000000000065 Root 97 : 6.199331618917187 Change is -0.000000000000006 Root 98 : 6.219584309712933 Change is -0.000000000000085 Root 99 : 6.278337792443158 Change is -0.000000000013395 Root 100 : 6.297193665104854 Change is -0.000000000368938 Iteration 13 Dimension 737 NMult 8662 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000167614 Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000625449 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000025395 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000113690 Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000147344 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000061737 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000013080 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000205019 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000014587 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000019061 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000011827 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000125921 Root 84 not converged, maximum delta is 0.000001000073465 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000037004 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000349007 Root 93 not converged, maximum delta is 0.000001000098542 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000139411224619 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438348 Change is 0.000000000000494 Root 2 : 0.879666641305342 Change is 0.000000000000140 Root 3 : 1.262067395217771 Change is -0.000000000001184 Root 4 : 1.278512338761652 Change is 0.000000000000172 Root 5 : 1.569823465757723 Change is -0.000000000000100 Root 6 : 2.397375241215332 Change is -0.000000000000482 Root 7 : 2.403170648688474 Change is -0.000000000000014 Root 8 : 2.459710147096616 Change is -0.000000000000127 Root 9 : 2.608493175101549 Change is 0.000000000000005 Root 10 : 2.623556267383891 Change is -0.000000000000265 Root 11 : 2.633418801102898 Change is -0.000000000000010 Root 12 : 2.633927845500529 Change is 0.000000000000014 Root 13 : 2.637215966222724 Change is -0.000000000000119 Root 14 : 2.958271941738067 Change is 0.000000000000194 Root 15 : 2.960623558000785 Change is 0.000000000000166 Root 16 : 3.073883791263176 Change is -0.000000000000619 Root 17 : 3.251797783349223 Change is -0.000000000000151 Root 18 : 3.252149561931740 Change is -0.000000000000336 Root 19 : 3.255018631369123 Change is 0.000000000000146 Root 20 : 3.273130179418856 Change is 0.000000000000082 Root 21 : 3.438756965081163 Change is 0.000000000000013 Root 22 : 3.589299491598442 Change is -0.000000000000002 Root 23 : 3.681235206645230 Change is -0.000000000000082 Root 24 : 3.710340585086851 Change is 0.000000000000023 Root 25 : 3.721139930638315 Change is 0.000000000000032 Root 26 : 3.766371687910357 Change is -0.000000000000050 Root 27 : 3.871945556366443 Change is -0.000000000000726 Root 28 : 4.032223870281205 Change is 0.000000000000000 Root 29 : 4.034585342272312 Change is -0.000000000000211 Root 30 : 4.070860264908221 Change is 0.000000000000042 Root 31 : 4.128345307862270 Change is -0.000000000000060 Root 32 : 4.232456782387364 Change is -0.000000000000739 Root 33 : 4.248704941936545 Change is -0.000000000000338 Root 34 : 4.263755326761244 Change is -0.000000000000110 Root 35 : 4.267283000053387 Change is -0.000000000000042 Root 36 : 4.289231550724418 Change is 0.000000000000043 Root 37 : 4.405490772639892 Change is -0.000000000000009 Root 38 : 4.410872263764573 Change is 0.000000000000016 Root 39 : 4.445526417291858 Change is -0.000000000000033 Root 40 : 4.452597458296283 Change is 0.000000000000017 Root 41 : 4.458655852156100 Change is 0.000000000000011 Root 42 : 4.460080490553104 Change is -0.000000000000008 Root 43 : 4.583445369502232 Change is -0.000000000000029 Root 44 : 4.584109276512148 Change is -0.000000000000023 Root 45 : 4.585808618683089 Change is -0.000000000000021 Root 46 : 4.665285003692458 Change is -0.000000000000020 Root 47 : 4.709828455421962 Change is -0.000000000000406 Root 48 : 4.740061714184867 Change is 0.000000000000060 Root 49 : 4.748756711332851 Change is -0.000000000000108 Root 50 : 4.753079741121590 Change is 0.000000000000016 Root 51 : 4.757651993866600 Change is 0.000000000000010 Root 52 : 4.769405185999648 Change is 0.000000000000042 Root 53 : 4.879728777636875 Change is -0.000000000000056 Root 54 : 4.902335537520401 Change is -0.000000000000238 Root 55 : 4.911685567172946 Change is -0.000000000000032 Root 56 : 4.934773813416107 Change is -0.000000000000062 Root 57 : 4.963679596059253 Change is 0.000000000000011 Root 58 : 5.013685934617581 Change is 0.000000000000014 Root 59 : 5.017720537889659 Change is 0.000000000000010 Root 60 : 5.027910550030654 Change is -0.000000000000063 Root 61 : 5.062451436019644 Change is 0.000000000000096 Root 62 : 5.068581364972394 Change is 0.000000000000022 Root 63 : 5.076537217242878 Change is -0.000000000000006 Root 64 : 5.189708356688612 Change is -0.000000000000032 Root 65 : 5.233433756846392 Change is 0.000000000000098 Root 66 : 5.263467944265038 Change is -0.000000000000039 Root 67 : 5.282734393273733 Change is 0.000000000000062 Root 68 : 5.325664035931204 Change is -0.000000000000050 Root 69 : 5.342385715613821 Change is 0.000000000000020 Root 70 : 5.483523702855130 Change is 0.000000000000091 Root 71 : 5.497186053144192 Change is -0.000000000000031 Root 72 : 5.532203214110491 Change is -0.000000000000014 Root 73 : 5.620806990474849 Change is -0.000000000000051 Root 74 : 5.638023644588831 Change is 0.000000000000018 Root 75 : 5.638830711531972 Change is -0.000000000000599 Root 76 : 5.667133682463323 Change is -0.000000000000017 Root 77 : 5.673955397733446 Change is -0.000000000000025 Root 78 : 5.739325518522997 Change is -0.000000000000018 Root 79 : 5.751893481804151 Change is 0.000000000000014 Root 80 : 5.763152290831172 Change is -0.000000000000347 Root 81 : 5.785709452203858 Change is -0.000000000000017 Root 82 : 5.790985490531188 Change is 0.000000000000035 Root 83 : 5.877650989042238 Change is -0.000000000000041 Root 84 : 5.890179045086417 Change is -0.000000000000775 Root 85 : 5.942656796306367 Change is -0.000000000000007 Root 86 : 5.950936218605908 Change is -0.000000000000039 Root 87 : 6.024200952134610 Change is 0.000000000000002 Root 88 : 6.025133619012276 Change is 0.000000000000057 Root 89 : 6.033354976618027 Change is 0.000000000000038 Root 90 : 6.065643353438760 Change is -0.000000000001338 Root 91 : 6.071852350146054 Change is -0.000000000000007 Root 92 : 6.107183889985602 Change is -0.000000000001193 Root 93 : 6.127041535806301 Change is -0.000000000000376 Root 94 : 6.130417190933830 Change is -0.000000000000657 Root 95 : 6.157081603392587 Change is -0.000000000000081 Root 96 : 6.159465482977457 Change is -0.000000000000008 Root 97 : 6.199331618917195 Change is 0.000000000000008 Root 98 : 6.219584309712983 Change is 0.000000000000051 Root 99 : 6.278337792443155 Change is -0.000000000000002 Root 100 : 6.297193664553673 Change is -0.000000000551181 Iteration 14 Dimension 752 NMult 8677 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001006256533 Root 3 not converged, maximum delta is 0.000001000105784 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000425991 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000405040 Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000061728 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000014682 Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000295076 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000196784 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000087049 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000096885 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000534588 Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000000373 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000702753 Root 84 not converged, maximum delta is 0.000001003613724 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001017273363 Root 91 not converged, maximum delta is 0.000001000059760 Root 92 not converged, maximum delta is 0.000001001598293 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001001124652 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000103604269112 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036436752 Change is -0.000000000001597 Root 2 : 0.879666641305132 Change is -0.000000000000210 Root 3 : 1.262067395218469 Change is 0.000000000000698 Root 4 : 1.278512338761487 Change is -0.000000000000165 Root 5 : 1.569823465757186 Change is -0.000000000000537 Root 6 : 2.397375241215415 Change is 0.000000000000083 Root 7 : 2.403170648688717 Change is 0.000000000000243 Root 8 : 2.459710147096422 Change is -0.000000000000194 Root 9 : 2.608493175101508 Change is -0.000000000000041 Root 10 : 2.623556267383965 Change is 0.000000000000074 Root 11 : 2.633418801102698 Change is -0.000000000000200 Root 12 : 2.633927845500577 Change is 0.000000000000048 Root 13 : 2.637215966222748 Change is 0.000000000000025 Root 14 : 2.958271941737901 Change is -0.000000000000166 Root 15 : 2.960623558000598 Change is -0.000000000000187 Root 16 : 3.073883791262919 Change is -0.000000000000258 Root 17 : 3.251797783349144 Change is -0.000000000000079 Root 18 : 3.252149561931816 Change is 0.000000000000077 Root 19 : 3.255018631369070 Change is -0.000000000000052 Root 20 : 3.273130179418897 Change is 0.000000000000041 Root 21 : 3.438756965081140 Change is -0.000000000000023 Root 22 : 3.589299491598513 Change is 0.000000000000071 Root 23 : 3.681235206645223 Change is -0.000000000000007 Root 24 : 3.710340585086845 Change is -0.000000000000006 Root 25 : 3.721139930638249 Change is -0.000000000000066 Root 26 : 3.766371687910408 Change is 0.000000000000051 Root 27 : 3.871945556366460 Change is 0.000000000000017 Root 28 : 4.032223870281142 Change is -0.000000000000062 Root 29 : 4.034585342272305 Change is -0.000000000000008 Root 30 : 4.070860264908248 Change is 0.000000000000026 Root 31 : 4.128345307862353 Change is 0.000000000000082 Root 32 : 4.232456782386413 Change is -0.000000000000952 Root 33 : 4.248704941935594 Change is -0.000000000000950 Root 34 : 4.263755326761149 Change is -0.000000000000096 Root 35 : 4.267283000053229 Change is -0.000000000000158 Root 36 : 4.289231550724399 Change is -0.000000000000018 Root 37 : 4.405490772639732 Change is -0.000000000000159 Root 38 : 4.410872263764521 Change is -0.000000000000053 Root 39 : 4.445526417291332 Change is -0.000000000000526 Root 40 : 4.452597458296017 Change is -0.000000000000266 Root 41 : 4.458655852156003 Change is -0.000000000000097 Root 42 : 4.460080490553012 Change is -0.000000000000092 Root 43 : 4.583445369502149 Change is -0.000000000000083 Root 44 : 4.584109276512187 Change is 0.000000000000039 Root 45 : 4.585808618683005 Change is -0.000000000000084 Root 46 : 4.665285003692454 Change is -0.000000000000003 Root 47 : 4.709828455421777 Change is -0.000000000000186 Root 48 : 4.740061714184772 Change is -0.000000000000094 Root 49 : 4.748756711332961 Change is 0.000000000000110 Root 50 : 4.753079741121668 Change is 0.000000000000077 Root 51 : 4.757651993866522 Change is -0.000000000000078 Root 52 : 4.769405185999580 Change is -0.000000000000067 Root 53 : 4.879728777636815 Change is -0.000000000000061 Root 54 : 4.902335537520413 Change is 0.000000000000012 Root 55 : 4.911685567172865 Change is -0.000000000000081 Root 56 : 4.934773813416052 Change is -0.000000000000055 Root 57 : 4.963679596059046 Change is -0.000000000000207 Root 58 : 5.013685934617497 Change is -0.000000000000084 Root 59 : 5.017720537889584 Change is -0.000000000000075 Root 60 : 5.027910550030609 Change is -0.000000000000046 Root 61 : 5.062451436019725 Change is 0.000000000000081 Root 62 : 5.068581364972316 Change is -0.000000000000077 Root 63 : 5.076537217242819 Change is -0.000000000000058 Root 64 : 5.189708356688544 Change is -0.000000000000067 Root 65 : 5.233433756846338 Change is -0.000000000000054 Root 66 : 5.263467944265034 Change is -0.000000000000005 Root 67 : 5.282734393273511 Change is -0.000000000000222 Root 68 : 5.325664035931180 Change is -0.000000000000025 Root 69 : 5.342385715613713 Change is -0.000000000000107 Root 70 : 5.483523702855010 Change is -0.000000000000121 Root 71 : 5.497186053144126 Change is -0.000000000000066 Root 72 : 5.532203214110271 Change is -0.000000000000220 Root 73 : 5.620806990474851 Change is 0.000000000000002 Root 74 : 5.638023644588683 Change is -0.000000000000147 Root 75 : 5.638830711531884 Change is -0.000000000000088 Root 76 : 5.667133682463232 Change is -0.000000000000091 Root 77 : 5.673955397733361 Change is -0.000000000000085 Root 78 : 5.739325518522906 Change is -0.000000000000091 Root 79 : 5.751893481804124 Change is -0.000000000000027 Root 80 : 5.763152290831141 Change is -0.000000000000031 Root 81 : 5.785709452203836 Change is -0.000000000000022 Root 82 : 5.790985490531123 Change is -0.000000000000065 Root 83 : 5.877650989038318 Change is -0.000000000003921 Root 84 : 5.890179045085563 Change is -0.000000000000854 Root 85 : 5.942656796306268 Change is -0.000000000000098 Root 86 : 5.950936218605849 Change is -0.000000000000059 Root 87 : 6.024200952134530 Change is -0.000000000000079 Root 88 : 6.025133619012226 Change is -0.000000000000050 Root 89 : 6.033354976617993 Change is -0.000000000000033 Root 90 : 6.065643353432661 Change is -0.000000000006098 Root 91 : 6.071852350145873 Change is -0.000000000000181 Root 92 : 6.107183889981911 Change is -0.000000000003690 Root 93 : 6.127041535805801 Change is -0.000000000000501 Root 94 : 6.130417190932475 Change is -0.000000000001355 Root 95 : 6.157081603392484 Change is -0.000000000000103 Root 96 : 6.159465482977316 Change is -0.000000000000141 Root 97 : 6.199331618917009 Change is -0.000000000000185 Root 98 : 6.219584309712937 Change is -0.000000000000046 Root 99 : 6.278337792443078 Change is -0.000000000000078 Root 100 : 6.297193664174586 Change is -0.000000000379088 Iteration 15 Dimension 768 NMult 8693 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000037500 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000280753 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000047372 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000108932 Root 33 not converged, maximum delta is 0.000001000268766 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001005789142 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000146214 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000004693 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000205939 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001378978 Root 84 not converged, maximum delta is 0.000001003596436 Root 85 not converged, maximum delta is 0.000001000039084 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000114323 Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000059738 Root 92 not converged, maximum delta is 0.000001044168033 Root 93 not converged, maximum delta is 0.000001000176831 Root 94 not converged, maximum delta is 0.000001008649007 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000056811705059 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437973 Change is 0.000000000001221 Root 2 : 0.879666641304991 Change is -0.000000000000141 Root 3 : 1.262067395218111 Change is -0.000000000000358 Root 4 : 1.278512338761258 Change is -0.000000000000228 Root 5 : 1.569823465756622 Change is -0.000000000000564 Root 6 : 2.397375241214789 Change is -0.000000000000625 Root 7 : 2.403170648688862 Change is 0.000000000000145 Root 8 : 2.459710147096613 Change is 0.000000000000192 Root 9 : 2.608493175101476 Change is -0.000000000000032 Root 10 : 2.623556267383929 Change is -0.000000000000036 Root 11 : 2.633418801102739 Change is 0.000000000000041 Root 12 : 2.633927845500522 Change is -0.000000000000055 Root 13 : 2.637215966222601 Change is -0.000000000000148 Root 14 : 2.958271941737969 Change is 0.000000000000068 Root 15 : 2.960623558000700 Change is 0.000000000000102 Root 16 : 3.073883791262956 Change is 0.000000000000038 Root 17 : 3.251797783349120 Change is -0.000000000000024 Root 18 : 3.252149561931564 Change is -0.000000000000252 Root 19 : 3.255018631369027 Change is -0.000000000000043 Root 20 : 3.273130179418787 Change is -0.000000000000111 Root 21 : 3.438756965081029 Change is -0.000000000000111 Root 22 : 3.589299491598453 Change is -0.000000000000060 Root 23 : 3.681235206645234 Change is 0.000000000000011 Root 24 : 3.710340585086825 Change is -0.000000000000020 Root 25 : 3.721139930638241 Change is -0.000000000000008 Root 26 : 3.766371687910358 Change is -0.000000000000050 Root 27 : 3.871945556366335 Change is -0.000000000000125 Root 28 : 4.032223870281129 Change is -0.000000000000014 Root 29 : 4.034585342272296 Change is -0.000000000000008 Root 30 : 4.070860264907965 Change is -0.000000000000283 Root 31 : 4.128345307862220 Change is -0.000000000000133 Root 32 : 4.232456782386211 Change is -0.000000000000202 Root 33 : 4.248704941935068 Change is -0.000000000000526 Root 34 : 4.263755326761113 Change is -0.000000000000035 Root 35 : 4.267283000053274 Change is 0.000000000000045 Root 36 : 4.289231550724287 Change is -0.000000000000113 Root 37 : 4.405490772639828 Change is 0.000000000000095 Root 38 : 4.410872263764262 Change is -0.000000000000258 Root 39 : 4.445526417291358 Change is 0.000000000000026 Root 40 : 4.452597458295159 Change is -0.000000000000858 Root 41 : 4.458655852156056 Change is 0.000000000000054 Root 42 : 4.460080490553071 Change is 0.000000000000058 Root 43 : 4.583445369502194 Change is 0.000000000000045 Root 44 : 4.584109276512316 Change is 0.000000000000128 Root 45 : 4.585808618683066 Change is 0.000000000000060 Root 46 : 4.665285003692472 Change is 0.000000000000017 Root 47 : 4.709828455421756 Change is -0.000000000000020 Root 48 : 4.740061714184877 Change is 0.000000000000106 Root 49 : 4.748756711332911 Change is -0.000000000000050 Root 50 : 4.753079741121501 Change is -0.000000000000166 Root 51 : 4.757651993866577 Change is 0.000000000000054 Root 52 : 4.769405185999554 Change is -0.000000000000026 Root 53 : 4.879728777636857 Change is 0.000000000000043 Root 54 : 4.902335537520414 Change is 0.000000000000001 Root 55 : 4.911685567172943 Change is 0.000000000000077 Root 56 : 4.934773813416103 Change is 0.000000000000051 Root 57 : 4.963679596059119 Change is 0.000000000000074 Root 58 : 5.013685934617608 Change is 0.000000000000111 Root 59 : 5.017720537888742 Change is -0.000000000000841 Root 60 : 5.027910550030740 Change is 0.000000000000132 Root 61 : 5.062451436019628 Change is -0.000000000000097 Root 62 : 5.068581364972330 Change is 0.000000000000014 Root 63 : 5.076537217242877 Change is 0.000000000000057 Root 64 : 5.189708356688602 Change is 0.000000000000057 Root 65 : 5.233433756846390 Change is 0.000000000000051 Root 66 : 5.263467944265058 Change is 0.000000000000023 Root 67 : 5.282734393273590 Change is 0.000000000000079 Root 68 : 5.325664035931197 Change is 0.000000000000018 Root 69 : 5.342385715613753 Change is 0.000000000000039 Root 70 : 5.483523702854631 Change is -0.000000000000378 Root 71 : 5.497186053144199 Change is 0.000000000000074 Root 72 : 5.532203214110287 Change is 0.000000000000016 Root 73 : 5.620806990474832 Change is -0.000000000000019 Root 74 : 5.638023644588812 Change is 0.000000000000128 Root 75 : 5.638830711531963 Change is 0.000000000000079 Root 76 : 5.667133682463319 Change is 0.000000000000086 Root 77 : 5.673955397733400 Change is 0.000000000000039 Root 78 : 5.739325518523057 Change is 0.000000000000151 Root 79 : 5.751893481804048 Change is -0.000000000000076 Root 80 : 5.763152290831180 Change is 0.000000000000039 Root 81 : 5.785709452203719 Change is -0.000000000000118 Root 82 : 5.790985490531212 Change is 0.000000000000088 Root 83 : 5.877650989031338 Change is -0.000000000006980 Root 84 : 5.890179045082720 Change is -0.000000000002842 Root 85 : 5.942656796306312 Change is 0.000000000000043 Root 86 : 5.950936218605919 Change is 0.000000000000069 Root 87 : 6.024200952134549 Change is 0.000000000000020 Root 88 : 6.025133619012295 Change is 0.000000000000069 Root 89 : 6.033354976617831 Change is -0.000000000000162 Root 90 : 6.065643353425010 Change is -0.000000000007652 Root 91 : 6.071852350145204 Change is -0.000000000000668 Root 92 : 6.107183889928898 Change is -0.000000000053013 Root 93 : 6.127041535804241 Change is -0.000000000001559 Root 94 : 6.130417190924994 Change is -0.000000000007481 Root 95 : 6.157081603392670 Change is 0.000000000000186 Root 96 : 6.159465482977042 Change is -0.000000000000274 Root 97 : 6.199331618917078 Change is 0.000000000000069 Root 98 : 6.219584309712864 Change is -0.000000000000073 Root 99 : 6.278337792443168 Change is 0.000000000000090 Root 100 : 6.297193663974552 Change is -0.000000000200033 Iteration 16 Dimension 784 NMult 8709 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000037495 Root 4 not converged, maximum delta is 0.000001000118695 Root 5 not converged, maximum delta is 0.000001000633174 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000029435 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000000469 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001004499238 Root 33 not converged, maximum delta is 0.000001000098117 Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000062839 Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000035389 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000004246 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000065810 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000355181 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001003502314 Root 84 not converged, maximum delta is 0.000001008432600 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000095413 Root 92 not converged, maximum delta is 0.000001044169617 Root 93 not converged, maximum delta is 0.000001000414059 Root 94 not converged, maximum delta is 0.000001001028925 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000036014910366 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437166 Change is -0.000000000000807 Root 2 : 0.879666641304866 Change is -0.000000000000125 Root 3 : 1.262067395218338 Change is 0.000000000000226 Root 4 : 1.278512338761254 Change is -0.000000000000004 Root 5 : 1.569823465757359 Change is 0.000000000000738 Root 6 : 2.397375241214219 Change is -0.000000000000570 Root 7 : 2.403170648688500 Change is -0.000000000000361 Root 8 : 2.459710147096366 Change is -0.000000000000248 Root 9 : 2.608493175100965 Change is -0.000000000000511 Root 10 : 2.623556267384025 Change is 0.000000000000097 Root 11 : 2.633418801102704 Change is -0.000000000000035 Root 12 : 2.633927845500446 Change is -0.000000000000077 Root 13 : 2.637215966222572 Change is -0.000000000000028 Root 14 : 2.958271941737853 Change is -0.000000000000116 Root 15 : 2.960623558000739 Change is 0.000000000000040 Root 16 : 3.073883791262891 Change is -0.000000000000065 Root 17 : 3.251797783349002 Change is -0.000000000000117 Root 18 : 3.252149561931577 Change is 0.000000000000013 Root 19 : 3.255018631368958 Change is -0.000000000000069 Root 20 : 3.273130179418697 Change is -0.000000000000089 Root 21 : 3.438756965080873 Change is -0.000000000000156 Root 22 : 3.589299491598501 Change is 0.000000000000048 Root 23 : 3.681235206645256 Change is 0.000000000000021 Root 24 : 3.710340585086755 Change is -0.000000000000070 Root 25 : 3.721139930638210 Change is -0.000000000000030 Root 26 : 3.766371687910119 Change is -0.000000000000239 Root 27 : 3.871945556366215 Change is -0.000000000000120 Root 28 : 4.032223870281130 Change is 0.000000000000001 Root 29 : 4.034585342272188 Change is -0.000000000000108 Root 30 : 4.070860264907814 Change is -0.000000000000150 Root 31 : 4.128345307862195 Change is -0.000000000000025 Root 32 : 4.232456782384911 Change is -0.000000000001301 Root 33 : 4.248704941934676 Change is -0.000000000000392 Root 34 : 4.263755326761031 Change is -0.000000000000082 Root 35 : 4.267283000053089 Change is -0.000000000000184 Root 36 : 4.289231550724272 Change is -0.000000000000014 Root 37 : 4.405490772639813 Change is -0.000000000000014 Root 38 : 4.410872263764112 Change is -0.000000000000150 Root 39 : 4.445526417291336 Change is -0.000000000000022 Root 40 : 4.452597458295084 Change is -0.000000000000074 Root 41 : 4.458655852155966 Change is -0.000000000000091 Root 42 : 4.460080490552984 Change is -0.000000000000087 Root 43 : 4.583445369502082 Change is -0.000000000000111 Root 44 : 4.584109276512154 Change is -0.000000000000162 Root 45 : 4.585808618682966 Change is -0.000000000000100 Root 46 : 4.665285003692416 Change is -0.000000000000056 Root 47 : 4.709828455421783 Change is 0.000000000000026 Root 48 : 4.740061714184750 Change is -0.000000000000127 Root 49 : 4.748756711332867 Change is -0.000000000000045 Root 50 : 4.753079741121435 Change is -0.000000000000066 Root 51 : 4.757651993866529 Change is -0.000000000000048 Root 52 : 4.769405185999478 Change is -0.000000000000076 Root 53 : 4.879728777636877 Change is 0.000000000000020 Root 54 : 4.902335537520296 Change is -0.000000000000119 Root 55 : 4.911685567172841 Change is -0.000000000000101 Root 56 : 4.934773813416035 Change is -0.000000000000068 Root 57 : 4.963679596058954 Change is -0.000000000000165 Root 58 : 5.013685934617402 Change is -0.000000000000206 Root 59 : 5.017720537888614 Change is -0.000000000000128 Root 60 : 5.027910550030573 Change is -0.000000000000168 Root 61 : 5.062451436019595 Change is -0.000000000000033 Root 62 : 5.068581364972219 Change is -0.000000000000111 Root 63 : 5.076537217242824 Change is -0.000000000000054 Root 64 : 5.189708356688502 Change is -0.000000000000099 Root 65 : 5.233433756846345 Change is -0.000000000000044 Root 66 : 5.263467944264875 Change is -0.000000000000183 Root 67 : 5.282734393273494 Change is -0.000000000000097 Root 68 : 5.325664035931130 Change is -0.000000000000068 Root 69 : 5.342385715613703 Change is -0.000000000000051 Root 70 : 5.483523702854614 Change is -0.000000000000017 Root 71 : 5.497186053144119 Change is -0.000000000000081 Root 72 : 5.532203214110154 Change is -0.000000000000133 Root 73 : 5.620806990474859 Change is 0.000000000000026 Root 74 : 5.638023644588735 Change is -0.000000000000077 Root 75 : 5.638830711531880 Change is -0.000000000000082 Root 76 : 5.667133682462773 Change is -0.000000000000545 Root 77 : 5.673955397733287 Change is -0.000000000000113 Root 78 : 5.739325518522934 Change is -0.000000000000123 Root 79 : 5.751893481804139 Change is 0.000000000000091 Root 80 : 5.763152290831083 Change is -0.000000000000098 Root 81 : 5.785709452203742 Change is 0.000000000000023 Root 82 : 5.790985490531046 Change is -0.000000000000165 Root 83 : 5.877650989023477 Change is -0.000000000007860 Root 84 : 5.890179045079777 Change is -0.000000000002943 Root 85 : 5.942656796304077 Change is -0.000000000002235 Root 86 : 5.950936218605698 Change is -0.000000000000221 Root 87 : 6.024200952134581 Change is 0.000000000000030 Root 88 : 6.025133619012214 Change is -0.000000000000081 Root 89 : 6.033354976617611 Change is -0.000000000000221 Root 90 : 6.065643353424409 Change is -0.000000000000601 Root 91 : 6.071852350144776 Change is -0.000000000000428 Root 92 : 6.107183889897205 Change is -0.000000000031693 Root 93 : 6.127041535802593 Change is -0.000000000001649 Root 94 : 6.130417190920894 Change is -0.000000000004100 Root 95 : 6.157081603392545 Change is -0.000000000000125 Root 96 : 6.159465482976811 Change is -0.000000000000231 Root 97 : 6.199331618916890 Change is -0.000000000000188 Root 98 : 6.219584309712787 Change is -0.000000000000077 Root 99 : 6.278337792443111 Change is -0.000000000000057 Root 100 : 6.297193663844014 Change is -0.000000000130538 Iteration 17 Dimension 798 NMult 8723 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000049900 Root 4 not converged, maximum delta is 0.000001000088229 Root 5 not converged, maximum delta is 0.000001000410748 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000020882 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000034329 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001006017985 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000199691 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001003245335 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000095803 Root 92 not converged, maximum delta is 0.000001005305251 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 not converged, maximum delta is 0.000001000083469 Root 99 has converged. Root 100 not converged, maximum delta is 0.000028994903236 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437844 Change is 0.000000000000678 Root 2 : 0.879666641305513 Change is 0.000000000000647 Root 3 : 1.262067395217862 Change is -0.000000000000476 Root 4 : 1.278512338761115 Change is -0.000000000000139 Root 5 : 1.569823465756977 Change is -0.000000000000383 Root 6 : 2.397375241214994 Change is 0.000000000000775 Root 7 : 2.403170648688465 Change is -0.000000000000035 Root 8 : 2.459710147096569 Change is 0.000000000000203 Root 9 : 2.608493175100893 Change is -0.000000000000073 Root 10 : 2.623556267383988 Change is -0.000000000000038 Root 11 : 2.633418801102700 Change is -0.000000000000005 Root 12 : 2.633927845500525 Change is 0.000000000000080 Root 13 : 2.637215966222700 Change is 0.000000000000128 Root 14 : 2.958271941737916 Change is 0.000000000000063 Root 15 : 2.960623558000636 Change is -0.000000000000104 Root 16 : 3.073883791263035 Change is 0.000000000000143 Root 17 : 3.251797783349152 Change is 0.000000000000150 Root 18 : 3.252149561931719 Change is 0.000000000000141 Root 19 : 3.255018631369046 Change is 0.000000000000088 Root 20 : 3.273130179418772 Change is 0.000000000000074 Root 21 : 3.438756965080908 Change is 0.000000000000035 Root 22 : 3.589299491598253 Change is -0.000000000000248 Root 23 : 3.681235206645201 Change is -0.000000000000054 Root 24 : 3.710340585086775 Change is 0.000000000000020 Root 25 : 3.721139930638316 Change is 0.000000000000106 Root 26 : 3.766371687910388 Change is 0.000000000000268 Root 27 : 3.871945556366462 Change is 0.000000000000247 Root 28 : 4.032223870281237 Change is 0.000000000000107 Root 29 : 4.034585342272312 Change is 0.000000000000124 Root 30 : 4.070860264907925 Change is 0.000000000000110 Root 31 : 4.128345307862158 Change is -0.000000000000036 Root 32 : 4.232456782384000 Change is -0.000000000000910 Root 33 : 4.248704941934523 Change is -0.000000000000153 Root 34 : 4.263755326761077 Change is 0.000000000000045 Root 35 : 4.267283000051097 Change is -0.000000000001992 Root 36 : 4.289231550724303 Change is 0.000000000000030 Root 37 : 4.405490772639758 Change is -0.000000000000056 Root 38 : 4.410872263764094 Change is -0.000000000000018 Root 39 : 4.445526417291241 Change is -0.000000000000095 Root 40 : 4.452597458295093 Change is 0.000000000000008 Root 41 : 4.458655852156005 Change is 0.000000000000039 Root 42 : 4.460080490552992 Change is 0.000000000000008 Root 43 : 4.583445369502037 Change is -0.000000000000045 Root 44 : 4.584109276512009 Change is -0.000000000000145 Root 45 : 4.585808618683012 Change is 0.000000000000046 Root 46 : 4.665285003692403 Change is -0.000000000000014 Root 47 : 4.709828455421712 Change is -0.000000000000071 Root 48 : 4.740061714184697 Change is -0.000000000000054 Root 49 : 4.748756711332778 Change is -0.000000000000089 Root 50 : 4.753079741121400 Change is -0.000000000000035 Root 51 : 4.757651993866492 Change is -0.000000000000036 Root 52 : 4.769405185999473 Change is -0.000000000000005 Root 53 : 4.879728777636875 Change is -0.000000000000002 Root 54 : 4.902335537520315 Change is 0.000000000000020 Root 55 : 4.911685567172834 Change is -0.000000000000008 Root 56 : 4.934773813415872 Change is -0.000000000000162 Root 57 : 4.963679596058858 Change is -0.000000000000096 Root 58 : 5.013685934617475 Change is 0.000000000000073 Root 59 : 5.017720537888707 Change is 0.000000000000093 Root 60 : 5.027910550030604 Change is 0.000000000000032 Root 61 : 5.062451436019535 Change is -0.000000000000060 Root 62 : 5.068581364972285 Change is 0.000000000000066 Root 63 : 5.076537217242641 Change is -0.000000000000183 Root 64 : 5.189708356688542 Change is 0.000000000000039 Root 65 : 5.233433756846312 Change is -0.000000000000034 Root 66 : 5.263467944264868 Change is -0.000000000000006 Root 67 : 5.282734393273447 Change is -0.000000000000047 Root 68 : 5.325664035931057 Change is -0.000000000000073 Root 69 : 5.342385715613673 Change is -0.000000000000029 Root 70 : 5.483523702854477 Change is -0.000000000000138 Root 71 : 5.497186053144031 Change is -0.000000000000088 Root 72 : 5.532203214110133 Change is -0.000000000000020 Root 73 : 5.620806990474773 Change is -0.000000000000085 Root 74 : 5.638023644588648 Change is -0.000000000000087 Root 75 : 5.638830711531860 Change is -0.000000000000020 Root 76 : 5.667133682462747 Change is -0.000000000000026 Root 77 : 5.673955397733324 Change is 0.000000000000036 Root 78 : 5.739325518522892 Change is -0.000000000000042 Root 79 : 5.751893481804043 Change is -0.000000000000096 Root 80 : 5.763152290831044 Change is -0.000000000000039 Root 81 : 5.785709452203736 Change is -0.000000000000005 Root 82 : 5.790985490531070 Change is 0.000000000000023 Root 83 : 5.877650989016475 Change is -0.000000000007003 Root 84 : 5.890179045077057 Change is -0.000000000002720 Root 85 : 5.942656796304016 Change is -0.000000000000061 Root 86 : 5.950936218605715 Change is 0.000000000000017 Root 87 : 6.024200952134433 Change is -0.000000000000147 Root 88 : 6.025133619012195 Change is -0.000000000000019 Root 89 : 6.033354976617472 Change is -0.000000000000139 Root 90 : 6.065643353424252 Change is -0.000000000000156 Root 91 : 6.071852350144591 Change is -0.000000000000185 Root 92 : 6.107183889887537 Change is -0.000000000009667 Root 93 : 6.127041535801790 Change is -0.000000000000803 Root 94 : 6.130417190919713 Change is -0.000000000001180 Root 95 : 6.157081603392524 Change is -0.000000000000020 Root 96 : 6.159465482976637 Change is -0.000000000000174 Root 97 : 6.199331618916732 Change is -0.000000000000158 Root 98 : 6.219584309712693 Change is -0.000000000000094 Root 99 : 6.278337792443013 Change is -0.000000000000098 Root 100 : 6.297193663737917 Change is -0.000000000106096 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 112 NMult 8835 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195953001 Root 2 : 0.879666808373905 Root 3 : 1.262067548987143 Root 4 : 1.278512485390505 Root 5 : 1.569823625666797 Root 6 : 2.397375399296535 Root 7 : 2.403170789736367 Root 8 : 2.459710298002560 Root 9 : 2.608493338960234 Root 10 : 2.623556434632754 Root 11 : 2.633418945501459 Root 12 : 2.633927979085564 Root 13 : 2.637216112111456 Root 14 : 2.958272083612939 Root 15 : 2.960623698113640 Root 16 : 3.073883947787889 Root 17 : 3.251797911503030 Root 18 : 3.252149696309704 Root 19 : 3.255018761246913 Root 20 : 3.273130338321980 Root 21 : 3.438757117936946 Root 22 : 3.589299635426871 Root 23 : 3.681235363932810 Root 24 : 3.710340738758194 Root 25 : 3.721140076963208 Root 26 : 3.766371836772842 Root 27 : 3.871945715738610 Root 28 : 4.032224019103906 Root 29 : 4.034585482187162 Root 30 : 4.070860414067332 Root 31 : 4.128345454569554 Root 32 : 4.232456948017203 Root 33 : 4.248705099449229 Root 34 : 4.263755467292433 Root 35 : 4.267283140499035 Root 36 : 4.289231708008571 Root 37 : 4.405490949160320 Root 38 : 4.410872430135566 Root 39 : 4.445526562581757 Root 40 : 4.452597590900193 Root 41 : 4.458655969124777 Root 42 : 4.460080652310186 Root 43 : 4.583445507691853 Root 44 : 4.584109405117826 Root 45 : 4.585808731860423 Root 46 : 4.665285150086770 Root 47 : 4.709828610972123 Root 48 : 4.740061877605340 Root 49 : 4.748756859545996 Root 50 : 4.753079894517573 Root 51 : 4.757652153151431 Root 52 : 4.769405335139510 Root 53 : 4.879728907171441 Root 54 : 4.902335688194015 Root 55 : 4.911685713542897 Root 56 : 4.934773976666080 Root 57 : 4.963679752088794 Root 58 : 5.013686078628211 Root 59 : 5.017720685898934 Root 60 : 5.027910706764428 Root 61 : 5.062451582132939 Root 62 : 5.068581506886679 Root 63 : 5.076537375676088 Root 64 : 5.189708508615074 Root 65 : 5.233433903161312 Root 66 : 5.263468087286787 Root 67 : 5.282734533357462 Root 68 : 5.325664184219766 Root 69 : 5.342385868991841 Root 70 : 5.483523871529830 Root 71 : 5.497186215595712 Root 72 : 5.532203366932126 Root 73 : 5.620807137820830 Root 74 : 5.638023796457572 Root 75 : 5.638830879200764 Root 76 : 5.667133829342457 Root 77 : 5.673955564316111 Root 78 : 5.739325682025180 Root 79 : 5.751893640445266 Root 80 : 5.763152460203294 Root 81 : 5.785709604368920 Root 82 : 5.790985637388010 Root 83 : 5.877651145382967 Root 84 : 5.890179193390437 Root 85 : 5.942656962302744 Root 86 : 5.950936377747074 Root 87 : 6.024201098921966 Root 88 : 6.025133747151377 Root 89 : 6.033355123352155 Root 90 : 6.065643505394095 Root 91 : 6.071852507227239 Root 92 : 6.107184049842958 Root 93 : 6.127041668537993 Root 94 : 6.130417329506730 Root 95 : 6.157081742676087 Root 96 : 6.159465625110176 Root 97 : 6.199331770977987 Root 98 : 6.219584453119643 Root 99 : 6.278337948869956 Root 100 : 6.297193792433629 Iteration 2 Dimension 212 NMult 8935 Root 1 not converged, maximum delta is 0.000001080045932 Root 2 not converged, maximum delta is 0.000001059164734 Root 3 not converged, maximum delta is 0.000001059140691 Root 4 not converged, maximum delta is 0.000001077852889 Root 5 not converged, maximum delta is 0.000001080594839 Root 6 not converged, maximum delta is 0.000001058327077 Root 7 not converged, maximum delta is 0.000001064108063 Root 8 not converged, maximum delta is 0.000001128380778 Root 9 not converged, maximum delta is 0.000001068293646 Root 10 not converged, maximum delta is 0.000001034339859 Root 11 not converged, maximum delta is 0.000007681841436 Root 12 not converged, maximum delta is 0.000008070975748 Root 13 not converged, maximum delta is 0.000001032761662 Root 14 not converged, maximum delta is 0.000001075660039 Root 15 not converged, maximum delta is 0.000001030156656 Root 16 not converged, maximum delta is 0.000001131631073 Root 17 not converged, maximum delta is 0.000002622997392 Root 18 not converged, maximum delta is 0.000002648437642 Root 19 not converged, maximum delta is 0.000002298063306 Root 20 not converged, maximum delta is 0.000001034447374 Root 21 not converged, maximum delta is 0.000001035726374 Root 22 not converged, maximum delta is 0.000001097608936 Root 23 not converged, maximum delta is 0.000001117323663 Root 24 not converged, maximum delta is 0.000001057913258 Root 25 not converged, maximum delta is 0.000001067999760 Root 26 not converged, maximum delta is 0.000001033072699 Root 27 not converged, maximum delta is 0.000001053526239 Root 28 not converged, maximum delta is 0.000001042159439 Root 29 not converged, maximum delta is 0.000001127379575 Root 30 not converged, maximum delta is 0.000001110382480 Root 31 not converged, maximum delta is 0.000001069865884 Root 32 not converged, maximum delta is 0.000001088528817 Root 33 not converged, maximum delta is 0.000001070438470 Root 34 not converged, maximum delta is 0.000001030411986 Root 35 not converged, maximum delta is 0.000001043509605 Root 36 not converged, maximum delta is 0.000001129042792 Root 37 not converged, maximum delta is 0.000001429985557 Root 38 not converged, maximum delta is 0.000001416639396 Root 39 not converged, maximum delta is 0.000025355453467 Root 40 not converged, maximum delta is 0.000001475765560 Root 41 not converged, maximum delta is 0.000002693367637 Root 42 not converged, maximum delta is 0.000003324753139 Root 43 not converged, maximum delta is 0.000011644310025 Root 44 not converged, maximum delta is 0.000012032691178 Root 45 not converged, maximum delta is 0.000003499479845 Root 46 not converged, maximum delta is 0.000001046161414 Root 47 not converged, maximum delta is 0.000001071502868 Root 48 not converged, maximum delta is 0.000001070086426 Root 49 not converged, maximum delta is 0.000001152149262 Root 50 not converged, maximum delta is 0.000001086689824 Root 51 not converged, maximum delta is 0.000001129588003 Root 52 not converged, maximum delta is 0.000001134541834 Root 53 not converged, maximum delta is 0.000001129032773 Root 54 not converged, maximum delta is 0.000001104460215 Root 55 not converged, maximum delta is 0.000001054179927 Root 56 not converged, maximum delta is 0.000001057207474 Root 57 not converged, maximum delta is 0.000001107044349 Root 58 not converged, maximum delta is 0.000002849275815 Root 59 not converged, maximum delta is 0.000002467937683 Root 60 not converged, maximum delta is 0.000001072835026 Root 61 not converged, maximum delta is 0.000001040628441 Root 62 not converged, maximum delta is 0.000001030775709 Root 63 not converged, maximum delta is 0.000001040958037 Root 64 not converged, maximum delta is 0.000001037658743 Root 65 not converged, maximum delta is 0.000001113895971 Root 66 not converged, maximum delta is 0.000001085957889 Root 67 not converged, maximum delta is 0.000001166063279 Root 68 not converged, maximum delta is 0.000001176496646 Root 69 not converged, maximum delta is 0.000001397507504 Root 70 not converged, maximum delta is 0.000001079648220 Root 71 not converged, maximum delta is 0.000001069410257 Root 72 not converged, maximum delta is 0.000001091025517 Root 73 not converged, maximum delta is 0.000001048282874 Root 74 not converged, maximum delta is 0.000001409344910 Root 75 not converged, maximum delta is 0.000001799544560 Root 76 not converged, maximum delta is 0.000001322611721 Root 77 not converged, maximum delta is 0.000001083554357 Root 78 not converged, maximum delta is 0.000001717169543 Root 79 not converged, maximum delta is 0.000001026733117 Root 80 not converged, maximum delta is 0.000003736610034 Root 81 not converged, maximum delta is 0.000001262521881 Root 82 not converged, maximum delta is 0.000002905172192 Root 83 not converged, maximum delta is 0.000009074267354 Root 84 not converged, maximum delta is 0.000001105697642 Root 85 not converged, maximum delta is 0.000001287945975 Root 86 not converged, maximum delta is 0.000003044920328 Root 87 not converged, maximum delta is 0.000002409208597 Root 88 not converged, maximum delta is 0.000001178057268 Root 89 not converged, maximum delta is 0.000001590611136 Root 90 not converged, maximum delta is 0.000004266965090 Root 91 not converged, maximum delta is 0.000005247247987 Root 92 not converged, maximum delta is 0.000022096592279 Root 93 not converged, maximum delta is 0.000001035160652 Root 94 not converged, maximum delta is 0.000001385381691 Root 95 not converged, maximum delta is 0.000001037215716 Root 96 not converged, maximum delta is 0.000001035863579 Root 97 not converged, maximum delta is 0.000001046000409 Root 98 not converged, maximum delta is 0.000001102254960 Root 99 not converged, maximum delta is 0.000001896330085 Root 100 not converged, maximum delta is 0.000003112944028 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036782253 Change is -0.000000159170747 Root 2 : 0.879666641714725 Change is -0.000000166659180 Root 3 : 1.262067395620542 Change is -0.000000153366601 Root 4 : 1.278512339201265 Change is -0.000000146189240 Root 5 : 1.569823466207068 Change is -0.000000159459729 Root 6 : 2.397375241580562 Change is -0.000000157715973 Root 7 : 2.403170649052787 Change is -0.000000140683580 Root 8 : 2.459710147692818 Change is -0.000000150309742 Root 9 : 2.608493175443108 Change is -0.000000163517127 Root 10 : 2.623556267758291 Change is -0.000000166874462 Root 11 : 2.633418801383544 Change is -0.000000144117915 Root 12 : 2.633927845734306 Change is -0.000000133351258 Root 13 : 2.637215966497473 Change is -0.000000145613983 Root 14 : 2.958271942002228 Change is -0.000000141610711 Root 15 : 2.960623558354909 Change is -0.000000139758731 Root 16 : 3.073883791650510 Change is -0.000000156137379 Root 17 : 3.251797783509612 Change is -0.000000127993418 Root 18 : 3.252149562163088 Change is -0.000000134146616 Root 19 : 3.255018631635351 Change is -0.000000129611562 Root 20 : 3.273130179764667 Change is -0.000000158557313 Root 21 : 3.438756965408687 Change is -0.000000152528259 Root 22 : 3.589299492192502 Change is -0.000000143234368 Root 23 : 3.681235207135721 Change is -0.000000156797089 Root 24 : 3.710340585547473 Change is -0.000000153210721 Root 25 : 3.721139931008339 Change is -0.000000145954869 Root 26 : 3.766371688349487 Change is -0.000000148423356 Root 27 : 3.871945556772022 Change is -0.000000158966589 Root 28 : 4.032223870622101 Change is -0.000000148481805 Root 29 : 4.034585342589850 Change is -0.000000139597312 Root 30 : 4.070860265421145 Change is -0.000000148646187 Root 31 : 4.128345308367177 Change is -0.000000146202377 Root 32 : 4.232456782974877 Change is -0.000000165042326 Root 33 : 4.248704942336260 Change is -0.000000157112969 Root 34 : 4.263755327003386 Change is -0.000000140289047 Root 35 : 4.267283000319497 Change is -0.000000140179539 Root 36 : 4.289231551101299 Change is -0.000000156907272 Root 37 : 4.405490773161707 Change is -0.000000175998613 Root 38 : 4.410872264148635 Change is -0.000000165986930 Root 39 : 4.445526433272237 Change is -0.000000129309520 Root 40 : 4.452597458569565 Change is -0.000000132330627 Root 41 : 4.458655852367617 Change is -0.000000116757161 Root 42 : 4.460080491011220 Change is -0.000000161298966 Root 43 : 4.583445369682244 Change is -0.000000138009609 Root 44 : 4.584109276714622 Change is -0.000000128403205 Root 45 : 4.585808618874124 Change is -0.000000112986300 Root 46 : 4.665285004127218 Change is -0.000000145959553 Root 47 : 4.709828455850871 Change is -0.000000155121253 Root 48 : 4.740061714578211 Change is -0.000000163027129 Root 49 : 4.748756711726842 Change is -0.000000147819154 Root 50 : 4.753079741553149 Change is -0.000000152964423 Root 51 : 4.757651994232727 Change is -0.000000158918704 Root 52 : 4.769405186459746 Change is -0.000000148679763 Root 53 : 4.879728778215327 Change is -0.000000128956114 Root 54 : 4.902335538194532 Change is -0.000000149999483 Root 55 : 4.911685567562754 Change is -0.000000145980143 Root 56 : 4.934773813869652 Change is -0.000000162796428 Root 57 : 4.963679596495847 Change is -0.000000155592947 Root 58 : 5.013685935015519 Change is -0.000000143612692 Root 59 : 5.017720538301826 Change is -0.000000147597107 Root 60 : 5.027910550400863 Change is -0.000000156363565 Root 61 : 5.062451436323985 Change is -0.000000145808954 Root 62 : 5.068581365272726 Change is -0.000000141613954 Root 63 : 5.076537217663284 Change is -0.000000158012804 Root 64 : 5.189708357069366 Change is -0.000000151545708 Root 65 : 5.233433757449219 Change is -0.000000145712093 Root 66 : 5.263467944705397 Change is -0.000000142581390 Root 67 : 5.282734393770415 Change is -0.000000139587047 Root 68 : 5.325664036353555 Change is -0.000000147866212 Root 69 : 5.342385716100850 Change is -0.000000152890992 Root 70 : 5.483523703306948 Change is -0.000000168222883 Root 71 : 5.497186053671120 Change is -0.000000161924592 Root 72 : 5.532203214532784 Change is -0.000000152399343 Root 73 : 5.620806990823158 Change is -0.000000146997671 Root 74 : 5.638023644929748 Change is -0.000000151527824 Root 75 : 5.638830712073783 Change is -0.000000167126982 Root 76 : 5.667133682926305 Change is -0.000000146416151 Root 77 : 5.673955398150452 Change is -0.000000166165658 Root 78 : 5.739325519316752 Change is -0.000000162708428 Root 79 : 5.751893482185867 Change is -0.000000158259399 Root 80 : 5.763152293582012 Change is -0.000000166621283 Root 81 : 5.785709452736280 Change is -0.000000151632640 Root 82 : 5.790985492088762 Change is -0.000000145299248 Root 83 : 5.877651006711170 Change is -0.000000138671798 Root 84 : 5.890179045469616 Change is -0.000000147920820 Root 85 : 5.942656796882810 Change is -0.000000165419934 Root 86 : 5.950936219117120 Change is -0.000000158629955 Root 87 : 6.024200952654233 Change is -0.000000146267734 Root 88 : 6.025133619290381 Change is -0.000000127860996 Root 89 : 6.033354977012911 Change is -0.000000146339244 Root 90 : 6.065643354209385 Change is -0.000000151184709 Root 91 : 6.071852352308999 Change is -0.000000154918240 Root 92 : 6.107183965969476 Change is -0.000000083873482 Root 93 : 6.127041536160680 Change is -0.000000132377314 Root 94 : 6.130417191371253 Change is -0.000000138135477 Root 95 : 6.157081603690833 Change is -0.000000138985254 Root 96 : 6.159465483289126 Change is -0.000000141821050 Root 97 : 6.199331619296812 Change is -0.000000151681175 Root 98 : 6.219584310030206 Change is -0.000000143089438 Root 99 : 6.278337792955959 Change is -0.000000155913996 Root 100 : 6.297193664077041 Change is -0.000000128356587 Iteration 3 Dimension 312 NMult 9035 Root 1 not converged, maximum delta is 0.000001064334968 Root 2 not converged, maximum delta is 0.000001060019938 Root 3 not converged, maximum delta is 0.000001036652694 Root 4 not converged, maximum delta is 0.000001058763486 Root 5 not converged, maximum delta is 0.000001067298986 Root 6 not converged, maximum delta is 0.000001032071442 Root 7 not converged, maximum delta is 0.000001026388616 Root 8 not converged, maximum delta is 0.000001080402774 Root 9 not converged, maximum delta is 0.000001050659193 Root 10 not converged, maximum delta is 0.000001034339902 Root 11 not converged, maximum delta is 0.000001025667881 Root 12 not converged, maximum delta is 0.000001037111739 Root 13 not converged, maximum delta is 0.000001030425307 Root 14 not converged, maximum delta is 0.000001032988079 Root 15 not converged, maximum delta is 0.000001036278440 Root 16 not converged, maximum delta is 0.000001045027830 Root 17 not converged, maximum delta is 0.000001028206203 Root 18 not converged, maximum delta is 0.000001032372348 Root 19 not converged, maximum delta is 0.000001023811071 Root 20 not converged, maximum delta is 0.000001026996582 Root 21 not converged, maximum delta is 0.000001031141036 Root 22 not converged, maximum delta is 0.000001075975098 Root 23 not converged, maximum delta is 0.000001057413453 Root 24 not converged, maximum delta is 0.000001040106170 Root 25 not converged, maximum delta is 0.000001054199458 Root 26 not converged, maximum delta is 0.000001034733461 Root 27 not converged, maximum delta is 0.000001050721252 Root 28 not converged, maximum delta is 0.000001038261555 Root 29 not converged, maximum delta is 0.000001053349003 Root 30 not converged, maximum delta is 0.000001038733833 Root 31 not converged, maximum delta is 0.000001073221353 Root 32 not converged, maximum delta is 0.000001086670540 Root 33 not converged, maximum delta is 0.000001070438055 Root 34 not converged, maximum delta is 0.000001022945563 Root 35 not converged, maximum delta is 0.000001044448845 Root 36 not converged, maximum delta is 0.000001034062030 Root 37 not converged, maximum delta is 0.000001063350104 Root 38 not converged, maximum delta is 0.000001036502725 Root 39 not converged, maximum delta is 0.000024922824985 Root 40 not converged, maximum delta is 0.000001052572665 Root 41 not converged, maximum delta is 0.000001027124445 Root 42 not converged, maximum delta is 0.000001145350463 Root 43 not converged, maximum delta is 0.000001022836461 Root 44 not converged, maximum delta is 0.000001026231089 Root 45 not converged, maximum delta is 0.000001030076287 Root 46 not converged, maximum delta is 0.000001037404848 Root 47 not converged, maximum delta is 0.000001058442792 Root 48 not converged, maximum delta is 0.000001034377192 Root 49 not converged, maximum delta is 0.000001039980810 Root 50 not converged, maximum delta is 0.000001089251819 Root 51 not converged, maximum delta is 0.000001081753836 Root 52 not converged, maximum delta is 0.000001048982057 Root 53 not converged, maximum delta is 0.000001041105319 Root 54 not converged, maximum delta is 0.000001096407496 Root 55 not converged, maximum delta is 0.000001034184828 Root 56 not converged, maximum delta is 0.000001039142093 Root 57 not converged, maximum delta is 0.000001064414675 Root 58 not converged, maximum delta is 0.000001036272378 Root 59 not converged, maximum delta is 0.000001060426800 Root 60 not converged, maximum delta is 0.000001046944520 Root 61 not converged, maximum delta is 0.000001033258682 Root 62 not converged, maximum delta is 0.000001030773313 Root 63 not converged, maximum delta is 0.000001040956245 Root 64 not converged, maximum delta is 0.000001040119204 Root 65 not converged, maximum delta is 0.000001057325288 Root 66 not converged, maximum delta is 0.000001045971764 Root 67 not converged, maximum delta is 0.000001133108310 Root 68 not converged, maximum delta is 0.000001554394149 Root 69 not converged, maximum delta is 0.000002822683571 Root 70 not converged, maximum delta is 0.000001052889038 Root 71 not converged, maximum delta is 0.000001068844086 Root 72 not converged, maximum delta is 0.000001352267121 Root 73 not converged, maximum delta is 0.000001038823230 Root 74 not converged, maximum delta is 0.000001092465159 Root 75 not converged, maximum delta is 0.000001071151442 Root 76 not converged, maximum delta is 0.000001093377474 Root 77 not converged, maximum delta is 0.000001056667099 Root 78 not converged, maximum delta is 0.000001195040988 Root 79 not converged, maximum delta is 0.000001023327438 Root 80 not converged, maximum delta is 0.000003113237653 Root 81 not converged, maximum delta is 0.000001061670354 Root 82 not converged, maximum delta is 0.000002815784617 Root 83 not converged, maximum delta is 0.000009073391073 Root 84 not converged, maximum delta is 0.000001045848691 Root 85 not converged, maximum delta is 0.000001144447999 Root 86 not converged, maximum delta is 0.000001016378756 Root 87 not converged, maximum delta is 0.000002343305804 Root 88 not converged, maximum delta is 0.000001093849553 Root 89 not converged, maximum delta is 0.000001645303885 Root 90 not converged, maximum delta is 0.000002296610661 Root 91 not converged, maximum delta is 0.000005372274423 Root 92 not converged, maximum delta is 0.000023965782263 Root 93 not converged, maximum delta is 0.000001038706640 Root 94 not converged, maximum delta is 0.000001151800748 Root 95 not converged, maximum delta is 0.000001038117000 Root 96 not converged, maximum delta is 0.000001029022615 Root 97 not converged, maximum delta is 0.000001043190218 Root 98 not converged, maximum delta is 0.000001053093209 Root 99 not converged, maximum delta is 0.000001006761597 Root 100 not converged, maximum delta is 0.000002398408278 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448827 Change is -0.000000000333426 Root 2 : 0.879666641320325 Change is -0.000000000394400 Root 3 : 1.262067395232894 Change is -0.000000000387648 Root 4 : 1.278512338778236 Change is -0.000000000423029 Root 5 : 1.569823465771994 Change is -0.000000000435073 Root 6 : 2.397375241227951 Change is -0.000000000352611 Root 7 : 2.403170648703457 Change is -0.000000000349331 Root 8 : 2.459710147119602 Change is -0.000000000573216 Root 9 : 2.608493175113850 Change is -0.000000000329257 Root 10 : 2.623556267397098 Change is -0.000000000361194 Root 11 : 2.633418801113221 Change is -0.000000000270323 Root 12 : 2.633927845509598 Change is -0.000000000224708 Root 13 : 2.637215966233559 Change is -0.000000000263913 Root 14 : 2.958271941747836 Change is -0.000000000254392 Root 15 : 2.960623558016508 Change is -0.000000000338401 Root 16 : 3.073883791280028 Change is -0.000000000370483 Root 17 : 3.251797783354234 Change is -0.000000000155377 Root 18 : 3.252149561938805 Change is -0.000000000224283 Root 19 : 3.255018631377533 Change is -0.000000000257818 Root 20 : 3.273130179432880 Change is -0.000000000331788 Root 21 : 3.438756965094224 Change is -0.000000000314463 Root 22 : 3.589299491631474 Change is -0.000000000561029 Root 23 : 3.681235206665265 Change is -0.000000000470456 Root 24 : 3.710340585104150 Change is -0.000000000443323 Root 25 : 3.721139930650517 Change is -0.000000000357822 Root 26 : 3.766371687928679 Change is -0.000000000420808 Root 27 : 3.871945556384373 Change is -0.000000000387649 Root 28 : 4.032223870296127 Change is -0.000000000325974 Root 29 : 4.034585342288068 Change is -0.000000000301782 Root 30 : 4.070860264933550 Change is -0.000000000487595 Root 31 : 4.128345307894840 Change is -0.000000000472337 Root 32 : 4.232456782481582 Change is -0.000000000493295 Root 33 : 4.248704941974522 Change is -0.000000000361737 Root 34 : 4.263755326772525 Change is -0.000000000230861 Root 35 : 4.267283000064277 Change is -0.000000000255221 Root 36 : 4.289231550741393 Change is -0.000000000359906 Root 37 : 4.405490772661425 Change is -0.000000000500283 Root 38 : 4.410872263780631 Change is -0.000000000368003 Root 39 : 4.445526417531576 Change is -0.000000015740661 Root 40 : 4.452597458521530 Change is -0.000000000048036 Root 41 : 4.458655852165787 Change is -0.000000000201829 Root 42 : 4.460080490574142 Change is -0.000000000437078 Root 43 : 4.583445369508941 Change is -0.000000000173303 Root 44 : 4.584109276519897 Change is -0.000000000194725 Root 45 : 4.585808618693390 Change is -0.000000000180733 Root 46 : 4.665285003715017 Change is -0.000000000412202 Root 47 : 4.709828455441942 Change is -0.000000000408929 Root 48 : 4.740061714203112 Change is -0.000000000375099 Root 49 : 4.748756711353844 Change is -0.000000000372998 Root 50 : 4.753079741141682 Change is -0.000000000411468 Root 51 : 4.757651993885363 Change is -0.000000000347364 Root 52 : 4.769405186023714 Change is -0.000000000436033 Root 53 : 4.879728777672601 Change is -0.000000000542726 Root 54 : 4.902335537559701 Change is -0.000000000634831 Root 55 : 4.911685567193829 Change is -0.000000000368926 Root 56 : 4.934773813436836 Change is -0.000000000432817 Root 57 : 4.963679596083829 Change is -0.000000000412018 Root 58 : 5.013685934637568 Change is -0.000000000377951 Root 59 : 5.017720537908550 Change is -0.000000000393276 Root 60 : 5.027910550047442 Change is -0.000000000353421 Root 61 : 5.062451436034419 Change is -0.000000000289566 Root 62 : 5.068581364987033 Change is -0.000000000285692 Root 63 : 5.076537217261817 Change is -0.000000000401468 Root 64 : 5.189708356707114 Change is -0.000000000362252 Root 65 : 5.233433756879233 Change is -0.000000000569986 Root 66 : 5.263467944285885 Change is -0.000000000419512 Root 67 : 5.282734393300970 Change is -0.000000000469445 Root 68 : 5.325664035962523 Change is -0.000000000391031 Root 69 : 5.342385715689553 Change is -0.000000000411297 Root 70 : 5.483523702880348 Change is -0.000000000426600 Root 71 : 5.497186053172717 Change is -0.000000000498403 Root 72 : 5.532203214148506 Change is -0.000000000384277 Root 73 : 5.620806990495045 Change is -0.000000000328113 Root 74 : 5.638023644608920 Change is -0.000000000320829 Root 75 : 5.638830711578176 Change is -0.000000000495607 Root 76 : 5.667133682496515 Change is -0.000000000429790 Root 77 : 5.673955397751581 Change is -0.000000000398871 Root 78 : 5.739325518572505 Change is -0.000000000744248 Root 79 : 5.751893481827655 Change is -0.000000000358212 Root 80 : 5.763152291007504 Change is -0.000000002574507 Root 81 : 5.785709452245454 Change is -0.000000000490826 Root 82 : 5.790985490771336 Change is -0.000000001317426 Root 83 : 5.877650989699789 Change is -0.000000017011380 Root 84 : 5.890179045162562 Change is -0.000000000307054 Root 85 : 5.942656796510713 Change is -0.000000000372097 Root 86 : 5.950936218932124 Change is -0.000000000184995 Root 87 : 6.024200952191925 Change is -0.000000000462308 Root 88 : 6.025133619036388 Change is -0.000000000253993 Root 89 : 6.033354976679274 Change is -0.000000000333636 Root 90 : 6.065643354021937 Change is -0.000000000187449 Root 91 : 6.071852350504021 Change is -0.000000001804978 Root 92 : 6.107183891712050 Change is -0.000000074257426 Root 93 : 6.127041535882874 Change is -0.000000000277805 Root 94 : 6.130417190993026 Change is -0.000000000378226 Root 95 : 6.157081603409621 Change is -0.000000000281212 Root 96 : 6.159465482999599 Change is -0.000000000289527 Root 97 : 6.199331618950795 Change is -0.000000000346017 Root 98 : 6.219584309733351 Change is -0.000000000296855 Root 99 : 6.278337792896406 Change is -0.000000000059554 Root 100 : 6.297193663953260 Change is -0.000000000123782 Iteration 4 Dimension 412 NMult 9135 Root 1 not converged, maximum delta is 0.000001006686084 Root 2 not converged, maximum delta is 0.000001007080299 Root 3 not converged, maximum delta is 0.000001014318199 Root 4 not converged, maximum delta is 0.000001033027067 Root 5 not converged, maximum delta is 0.000001017173172 Root 6 not converged, maximum delta is 0.000001005008852 Root 7 not converged, maximum delta is 0.000001023107898 Root 8 not converged, maximum delta is 0.000001029427734 Root 9 not converged, maximum delta is 0.000001014614909 Root 10 not converged, maximum delta is 0.000001000680777 Root 11 not converged, maximum delta is 0.000001000314831 Root 12 has converged. Root 13 not converged, maximum delta is 0.000001001086931 Root 14 not converged, maximum delta is 0.000001006011627 Root 15 not converged, maximum delta is 0.000001009411697 Root 16 not converged, maximum delta is 0.000001013800013 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000055631 Root 19 not converged, maximum delta is 0.000001003976702 Root 20 not converged, maximum delta is 0.000001000925886 Root 21 not converged, maximum delta is 0.000001001986592 Root 22 not converged, maximum delta is 0.000001013046289 Root 23 not converged, maximum delta is 0.000001010948286 Root 24 not converged, maximum delta is 0.000001000503510 Root 25 not converged, maximum delta is 0.000001000806104 Root 26 not converged, maximum delta is 0.000001000243127 Root 27 not converged, maximum delta is 0.000001000356624 Root 28 not converged, maximum delta is 0.000001008457976 Root 29 not converged, maximum delta is 0.000001013061328 Root 30 not converged, maximum delta is 0.000001008348505 Root 31 not converged, maximum delta is 0.000001025908355 Root 32 not converged, maximum delta is 0.000001006218194 Root 33 not converged, maximum delta is 0.000001035360285 Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001005098109 Root 37 not converged, maximum delta is 0.000001001211103 Root 38 not converged, maximum delta is 0.000001007653516 Root 39 not converged, maximum delta is 0.000001031267635 Root 40 not converged, maximum delta is 0.000001012246944 Root 41 not converged, maximum delta is 0.000001000144459 Root 42 not converged, maximum delta is 0.000001014486509 Root 43 not converged, maximum delta is 0.000001000435175 Root 44 not converged, maximum delta is 0.000001012473453 Root 45 not converged, maximum delta is 0.000001017364581 Root 46 not converged, maximum delta is 0.000001012994175 Root 47 not converged, maximum delta is 0.000001020331319 Root 48 not converged, maximum delta is 0.000001022291023 Root 49 not converged, maximum delta is 0.000001021037504 Root 50 not converged, maximum delta is 0.000001005612874 Root 51 not converged, maximum delta is 0.000001011196166 Root 52 not converged, maximum delta is 0.000001012144584 Root 53 not converged, maximum delta is 0.000001067082376 Root 54 not converged, maximum delta is 0.000001028159747 Root 55 not converged, maximum delta is 0.000001002101434 Root 56 not converged, maximum delta is 0.000001016657047 Root 57 not converged, maximum delta is 0.000001015529051 Root 58 not converged, maximum delta is 0.000001010686930 Root 59 not converged, maximum delta is 0.000001001648268 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001015103216 Root 64 not converged, maximum delta is 0.000001013619952 Root 65 not converged, maximum delta is 0.000001029566489 Root 66 not converged, maximum delta is 0.000001013421325 Root 67 not converged, maximum delta is 0.000001012944038 Root 68 not converged, maximum delta is 0.000001030621806 Root 69 not converged, maximum delta is 0.000001524241927 Root 70 not converged, maximum delta is 0.000001012684318 Root 71 not converged, maximum delta is 0.000001016299528 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001025365452 Root 74 not converged, maximum delta is 0.000001040711376 Root 75 not converged, maximum delta is 0.000001035244866 Root 76 not converged, maximum delta is 0.000001009566367 Root 77 not converged, maximum delta is 0.000001016825292 Root 78 not converged, maximum delta is 0.000001019858124 Root 79 not converged, maximum delta is 0.000001005602871 Root 80 not converged, maximum delta is 0.000001036431770 Root 81 not converged, maximum delta is 0.000001000509049 Root 82 not converged, maximum delta is 0.000001023355880 Root 83 not converged, maximum delta is 0.000001021453309 Root 84 not converged, maximum delta is 0.000001007109926 Root 85 not converged, maximum delta is 0.000001589001179 Root 86 not converged, maximum delta is 0.000002360812226 Root 87 not converged, maximum delta is 0.000001022919300 Root 88 not converged, maximum delta is 0.000001002692665 Root 89 not converged, maximum delta is 0.000001004037342 Root 90 not converged, maximum delta is 0.000003496980451 Root 91 not converged, maximum delta is 0.000001046190073 Root 92 not converged, maximum delta is 0.000003158667712 Root 93 not converged, maximum delta is 0.000001015857792 Root 94 not converged, maximum delta is 0.000001030813270 Root 95 not converged, maximum delta is 0.000001010872192 Root 96 not converged, maximum delta is 0.000001012350126 Root 97 not converged, maximum delta is 0.000001008655687 Root 98 not converged, maximum delta is 0.000001009891357 Root 99 not converged, maximum delta is 0.000001002151821 Root 100 not converged, maximum delta is 0.000001020640673 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036441010 Change is -0.000000000007817 Root 2 : 0.879666641308453 Change is -0.000000000011872 Root 3 : 1.262067395222056 Change is -0.000000000010838 Root 4 : 1.278512338764879 Change is -0.000000000013357 Root 5 : 1.569823465761694 Change is -0.000000000010301 Root 6 : 2.397375241218267 Change is -0.000000000009684 Root 7 : 2.403170648692103 Change is -0.000000000011354 Root 8 : 2.459710147100087 Change is -0.000000000019515 Root 9 : 2.608493175104392 Change is -0.000000000009458 Root 10 : 2.623556267386695 Change is -0.000000000010403 Root 11 : 2.633418801105639 Change is -0.000000000007582 Root 12 : 2.633927845502171 Change is -0.000000000007427 Root 13 : 2.637215966224983 Change is -0.000000000008577 Root 14 : 2.958271941740192 Change is -0.000000000007643 Root 15 : 2.960623558003455 Change is -0.000000000013053 Root 16 : 3.073883791267623 Change is -0.000000000012404 Root 17 : 3.251797783349576 Change is -0.000000000004658 Root 18 : 3.252149561932866 Change is -0.000000000005939 Root 19 : 3.255018631370753 Change is -0.000000000006780 Root 20 : 3.273130179422385 Change is -0.000000000010495 Root 21 : 3.438756965084451 Change is -0.000000000009772 Root 22 : 3.589299491605563 Change is -0.000000000025911 Root 23 : 3.681235206650116 Change is -0.000000000015149 Root 24 : 3.710340585090578 Change is -0.000000000013571 Root 25 : 3.721139930639739 Change is -0.000000000010778 Root 26 : 3.766371687914289 Change is -0.000000000014389 Root 27 : 3.871945556370745 Change is -0.000000000013628 Root 28 : 4.032223870284797 Change is -0.000000000011330 Root 29 : 4.034585342275621 Change is -0.000000000012448 Root 30 : 4.070860264914008 Change is -0.000000000019543 Root 31 : 4.128345307870045 Change is -0.000000000024795 Root 32 : 4.232456782439233 Change is -0.000000000042348 Root 33 : 4.248704941952786 Change is -0.000000000021737 Root 34 : 4.263755326764085 Change is -0.000000000008440 Root 35 : 4.267283000055012 Change is -0.000000000009264 Root 36 : 4.289231550727674 Change is -0.000000000013719 Root 37 : 4.405490772644703 Change is -0.000000000016722 Root 38 : 4.410872263768329 Change is -0.000000000012303 Root 39 : 4.445526417307760 Change is -0.000000000223815 Root 40 : 4.452597458464683 Change is -0.000000000056847 Root 41 : 4.458655852157956 Change is -0.000000000007831 Root 42 : 4.460080490559482 Change is -0.000000000014660 Root 43 : 4.583445369503499 Change is -0.000000000005442 Root 44 : 4.584109276512941 Change is -0.000000000006955 Root 45 : 4.585808618686796 Change is -0.000000000006594 Root 46 : 4.665285003698322 Change is -0.000000000016694 Root 47 : 4.709828455427200 Change is -0.000000000014741 Root 48 : 4.740061714189318 Change is -0.000000000013793 Root 49 : 4.748756711337488 Change is -0.000000000016356 Root 50 : 4.753079741126077 Change is -0.000000000015605 Root 51 : 4.757651993870820 Change is -0.000000000014543 Root 52 : 4.769405186005232 Change is -0.000000000018481 Root 53 : 4.879728777644308 Change is -0.000000000028293 Root 54 : 4.902335537528701 Change is -0.000000000031000 Root 55 : 4.911685567178742 Change is -0.000000000015086 Root 56 : 4.934773813420309 Change is -0.000000000016527 Root 57 : 4.963679596066018 Change is -0.000000000017811 Root 58 : 5.013685934620552 Change is -0.000000000017015 Root 59 : 5.017720537892994 Change is -0.000000000015556 Root 60 : 5.027910550034468 Change is -0.000000000012974 Root 61 : 5.062451436023183 Change is -0.000000000011236 Root 62 : 5.068581364976473 Change is -0.000000000010560 Root 63 : 5.076537217247153 Change is -0.000000000014664 Root 64 : 5.189708356693631 Change is -0.000000000013483 Root 65 : 5.233433756854692 Change is -0.000000000024542 Root 66 : 5.263467944269147 Change is -0.000000000016738 Root 67 : 5.282734393280132 Change is -0.000000000020838 Root 68 : 5.325664035937163 Change is -0.000000000025360 Root 69 : 5.342385715620424 Change is -0.000000000069130 Root 70 : 5.483523702860600 Change is -0.000000000019747 Root 71 : 5.497186053151902 Change is -0.000000000020815 Root 72 : 5.532203214119659 Change is -0.000000000028847 Root 73 : 5.620806990482230 Change is -0.000000000012815 Root 74 : 5.638023644594774 Change is -0.000000000014145 Root 75 : 5.638830711548537 Change is -0.000000000029639 Root 76 : 5.667133682472364 Change is -0.000000000024151 Root 77 : 5.673955397735328 Change is -0.000000000016253 Root 78 : 5.739325518534664 Change is -0.000000000037840 Root 79 : 5.751893481808970 Change is -0.000000000018684 Root 80 : 5.763152290849287 Change is -0.000000000158218 Root 81 : 5.785709452212155 Change is -0.000000000033299 Root 82 : 5.790985490550097 Change is -0.000000000221239 Root 83 : 5.877650989439657 Change is -0.000000000260132 Root 84 : 5.890179045141296 Change is -0.000000000021266 Root 85 : 5.942656796368197 Change is -0.000000000142516 Root 86 : 5.950936218627108 Change is -0.000000000305016 Root 87 : 6.024200952137150 Change is -0.000000000054775 Root 88 : 6.025133619014063 Change is -0.000000000022326 Root 89 : 6.033354976625177 Change is -0.000000000054098 Root 90 : 6.065643353574546 Change is -0.000000000447390 Root 91 : 6.071852350169637 Change is -0.000000000334384 Root 92 : 6.107183890537208 Change is -0.000000001174843 Root 93 : 6.127041535831263 Change is -0.000000000051612 Root 94 : 6.130417190947330 Change is -0.000000000045697 Root 95 : 6.157081603397957 Change is -0.000000000011664 Root 96 : 6.159465482984809 Change is -0.000000000014790 Root 97 : 6.199331618939593 Change is -0.000000000011203 Root 98 : 6.219584309720229 Change is -0.000000000013122 Root 99 : 6.278337792882012 Change is -0.000000000014394 Root 100 : 6.297193663634915 Change is -0.000000000318345 Iteration 5 Dimension 504 NMult 9227 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000015960 Root 3 not converged, maximum delta is 0.000001000195537 Root 4 not converged, maximum delta is 0.000001000242767 Root 5 not converged, maximum delta is 0.000001011350334 Root 6 not converged, maximum delta is 0.000001007907215 Root 7 not converged, maximum delta is 0.000001000574658 Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000475153 Root 10 not converged, maximum delta is 0.000001000597430 Root 11 not converged, maximum delta is 0.000001000906137 Root 12 not converged, maximum delta is 0.000001000266874 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001004634644 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000705196 Root 22 not converged, maximum delta is 0.000001008771937 Root 23 not converged, maximum delta is 0.000001000480527 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001011478145 Root 26 not converged, maximum delta is 0.000001010100688 Root 27 not converged, maximum delta is 0.000001007280122 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000535408 Root 31 not converged, maximum delta is 0.000001011229553 Root 32 not converged, maximum delta is 0.000001009580883 Root 33 not converged, maximum delta is 0.000001001061596 Root 34 not converged, maximum delta is 0.000001000515937 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000027771 Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000056931 Root 39 not converged, maximum delta is 0.000001002106754 Root 40 not converged, maximum delta is 0.000001018612357 Root 41 not converged, maximum delta is 0.000001017038440 Root 42 not converged, maximum delta is 0.000001015471619 Root 43 not converged, maximum delta is 0.000001008479461 Root 44 not converged, maximum delta is 0.000001005916583 Root 45 has converged. Root 46 not converged, maximum delta is 0.000001001434832 Root 47 not converged, maximum delta is 0.000001004241006 Root 48 not converged, maximum delta is 0.000001010088364 Root 49 not converged, maximum delta is 0.000001000147874 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000217493 Root 52 not converged, maximum delta is 0.000001000807447 Root 53 has converged. Root 54 not converged, maximum delta is 0.000001002226546 Root 55 has converged. Root 56 not converged, maximum delta is 0.000001001661231 Root 57 not converged, maximum delta is 0.000001000049609 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000302561 Root 62 not converged, maximum delta is 0.000001000065206 Root 63 not converged, maximum delta is 0.000001007232475 Root 64 not converged, maximum delta is 0.000001000166096 Root 65 not converged, maximum delta is 0.000001014228383 Root 66 not converged, maximum delta is 0.000001003845345 Root 67 not converged, maximum delta is 0.000001011012337 Root 68 not converged, maximum delta is 0.000001000594403 Root 69 not converged, maximum delta is 0.000001001156461 Root 70 not converged, maximum delta is 0.000001012774312 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000241583 Root 75 not converged, maximum delta is 0.000001003557429 Root 76 not converged, maximum delta is 0.000001000323275 Root 77 not converged, maximum delta is 0.000001000287407 Root 78 not converged, maximum delta is 0.000001001469841 Root 79 not converged, maximum delta is 0.000001008567182 Root 80 not converged, maximum delta is 0.000001008650620 Root 81 not converged, maximum delta is 0.000001000510551 Root 82 not converged, maximum delta is 0.000001001410125 Root 83 not converged, maximum delta is 0.000001022062383 Root 84 not converged, maximum delta is 0.000001007425892 Root 85 not converged, maximum delta is 0.000001013073136 Root 86 not converged, maximum delta is 0.000001007508693 Root 87 not converged, maximum delta is 0.000001000178083 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000170828 Root 90 not converged, maximum delta is 0.000001008910216 Root 91 not converged, maximum delta is 0.000001010476148 Root 92 not converged, maximum delta is 0.000001072706672 Root 93 not converged, maximum delta is 0.000001009401072 Root 94 not converged, maximum delta is 0.000001013905408 Root 95 not converged, maximum delta is 0.000001000168363 Root 96 not converged, maximum delta is 0.000001011597322 Root 97 not converged, maximum delta is 0.000001000974291 Root 98 not converged, maximum delta is 0.000001000259024 Root 99 not converged, maximum delta is 0.000001085263463 Root 100 not converged, maximum delta is 0.000001012140825 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439549 Change is -0.000000000001461 Root 2 : 0.879666641306799 Change is -0.000000000001654 Root 3 : 1.262067395220347 Change is -0.000000000001708 Root 4 : 1.278512338762549 Change is -0.000000000002330 Root 5 : 1.569823465759507 Change is -0.000000000002187 Root 6 : 2.397375241216363 Change is -0.000000000001904 Root 7 : 2.403170648689454 Change is -0.000000000002649 Root 8 : 2.459710147097231 Change is -0.000000000002856 Root 9 : 2.608493175102897 Change is -0.000000000001495 Root 10 : 2.623556267385160 Change is -0.000000000001534 Root 11 : 2.633418801104123 Change is -0.000000000001516 Root 12 : 2.633927845502016 Change is -0.000000000000155 Root 13 : 2.637215966223451 Change is -0.000000000001531 Root 14 : 2.958271941738794 Change is -0.000000000001398 Root 15 : 2.960623558001271 Change is -0.000000000002184 Root 16 : 3.073883791265154 Change is -0.000000000002470 Root 17 : 3.251797783349388 Change is -0.000000000000188 Root 18 : 3.252149561932068 Change is -0.000000000000798 Root 19 : 3.255018631369468 Change is -0.000000000001284 Root 20 : 3.273130179420395 Change is -0.000000000001990 Root 21 : 3.438756965082685 Change is -0.000000000001766 Root 22 : 3.589299491601657 Change is -0.000000000003905 Root 23 : 3.681235206647209 Change is -0.000000000002906 Root 24 : 3.710340585088490 Change is -0.000000000002088 Root 25 : 3.721139930637574 Change is -0.000000000002165 Root 26 : 3.766371687911487 Change is -0.000000000002802 Root 27 : 3.871945556367727 Change is -0.000000000003018 Root 28 : 4.032223870282885 Change is -0.000000000001912 Root 29 : 4.034585342273528 Change is -0.000000000002093 Root 30 : 4.070860264910446 Change is -0.000000000003562 Root 31 : 4.128345307865374 Change is -0.000000000004671 Root 32 : 4.232456782413653 Change is -0.000000000025581 Root 33 : 4.248704941944102 Change is -0.000000000008683 Root 34 : 4.263755326763774 Change is -0.000000000000311 Root 35 : 4.267283000054694 Change is -0.000000000000318 Root 36 : 4.289231550725009 Change is -0.000000000002665 Root 37 : 4.405490772641278 Change is -0.000000000003424 Root 38 : 4.410872263766098 Change is -0.000000000002231 Root 39 : 4.445526417301345 Change is -0.000000000006415 Root 40 : 4.452597458325750 Change is -0.000000000138934 Root 41 : 4.458655852156225 Change is -0.000000000001730 Root 42 : 4.460080490555726 Change is -0.000000000003755 Root 43 : 4.583445369502461 Change is -0.000000000001038 Root 44 : 4.584109276511503 Change is -0.000000000001438 Root 45 : 4.585808618685197 Change is -0.000000000001599 Root 46 : 4.665285003695103 Change is -0.000000000003220 Root 47 : 4.709828455424292 Change is -0.000000000002908 Root 48 : 4.740061714186460 Change is -0.000000000002858 Root 49 : 4.748756711334480 Change is -0.000000000003008 Root 50 : 4.753079741122924 Change is -0.000000000003154 Root 51 : 4.757651993867575 Change is -0.000000000003245 Root 52 : 4.769405186001674 Change is -0.000000000003557 Root 53 : 4.879728777638753 Change is -0.000000000005554 Root 54 : 4.902335537523537 Change is -0.000000000005165 Root 55 : 4.911685567175152 Change is -0.000000000003590 Root 56 : 4.934773813417066 Change is -0.000000000003243 Root 57 : 4.963679596062400 Change is -0.000000000003618 Root 58 : 5.013685934617850 Change is -0.000000000002703 Root 59 : 5.017720537890132 Change is -0.000000000002862 Root 60 : 5.027910550034168 Change is -0.000000000000300 Root 61 : 5.062451436022806 Change is -0.000000000000378 Root 62 : 5.068581364976236 Change is -0.000000000000238 Root 63 : 5.076537217244777 Change is -0.000000000002375 Root 64 : 5.189708356690492 Change is -0.000000000003139 Root 65 : 5.233433756849677 Change is -0.000000000005014 Root 66 : 5.263467944265690 Change is -0.000000000003457 Root 67 : 5.282734393276141 Change is -0.000000000003991 Root 68 : 5.325664035933481 Change is -0.000000000003683 Root 69 : 5.342385715615010 Change is -0.000000000005414 Root 70 : 5.483523702856806 Change is -0.000000000003794 Root 71 : 5.497186053148056 Change is -0.000000000003846 Root 72 : 5.532203214119237 Change is -0.000000000000422 Root 73 : 5.620806990480852 Change is -0.000000000001378 Root 74 : 5.638023644591686 Change is -0.000000000003088 Root 75 : 5.638830711542882 Change is -0.000000000005655 Root 76 : 5.667133682467010 Change is -0.000000000005354 Root 77 : 5.673955397731729 Change is -0.000000000003600 Root 78 : 5.739325518527886 Change is -0.000000000006779 Root 79 : 5.751893481805441 Change is -0.000000000003530 Root 80 : 5.763152290837801 Change is -0.000000000011486 Root 81 : 5.785709452207811 Change is -0.000000000004345 Root 82 : 5.790985490537455 Change is -0.000000000012642 Root 83 : 5.877650989228379 Change is -0.000000000211279 Root 84 : 5.890179045127222 Change is -0.000000000014074 Root 85 : 5.942656796324216 Change is -0.000000000043981 Root 86 : 5.950936218611188 Change is -0.000000000015920 Root 87 : 6.024200952133036 Change is -0.000000000004114 Root 88 : 6.025133619011112 Change is -0.000000000002950 Root 89 : 6.033354976621361 Change is -0.000000000003816 Root 90 : 6.065643353490759 Change is -0.000000000083787 Root 91 : 6.071852350153498 Change is -0.000000000016139 Root 92 : 6.107183889925115 Change is -0.000000000612092 Root 93 : 6.127041535819028 Change is -0.000000000012235 Root 94 : 6.130417190934908 Change is -0.000000000012421 Root 95 : 6.157081603395127 Change is -0.000000000002830 Root 96 : 6.159465482980909 Change is -0.000000000003901 Root 97 : 6.199331618935559 Change is -0.000000000004034 Root 98 : 6.219584309715365 Change is -0.000000000004865 Root 99 : 6.278337792866291 Change is -0.000000000015721 Root 100 : 6.297193663587288 Change is -0.000000000047627 Iteration 6 Dimension 579 NMult 9302 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000655077 Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000114971 Root 5 not converged, maximum delta is 0.000001000261027 Root 6 not converged, maximum delta is 0.000001000077631 Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000131125 Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000110106 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000507113 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001001133409 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000396851 Root 27 not converged, maximum delta is 0.000001010833403 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000466485 Root 31 not converged, maximum delta is 0.000001006718545 Root 32 not converged, maximum delta is 0.000001004303140 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001005750424 Root 40 not converged, maximum delta is 0.000001034913973 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001009306602 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000171883 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000114655 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001006248802 Root 63 not converged, maximum delta is 0.000001000103766 Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000542493 Root 67 not converged, maximum delta is 0.000001005556920 Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000339234 Root 70 not converged, maximum delta is 0.000001001155638 Root 71 not converged, maximum delta is 0.000001000038986 Root 72 not converged, maximum delta is 0.000001000217417 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000034860 Root 78 not converged, maximum delta is 0.000001000409642 Root 79 not converged, maximum delta is 0.000001000166447 Root 80 not converged, maximum delta is 0.000001000166368 Root 81 not converged, maximum delta is 0.000001000206338 Root 82 not converged, maximum delta is 0.000001012724102 Root 83 not converged, maximum delta is 0.000001013751109 Root 84 not converged, maximum delta is 0.000001008808024 Root 85 not converged, maximum delta is 0.000001006212277 Root 86 not converged, maximum delta is 0.000001000100437 Root 87 not converged, maximum delta is 0.000001000687057 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000209961 Root 90 not converged, maximum delta is 0.000001001447087 Root 91 not converged, maximum delta is 0.000001007732340 Root 92 not converged, maximum delta is 0.000001003847729 Root 93 not converged, maximum delta is 0.000001002260227 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000983161 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001002773744 Root 100 not converged, maximum delta is 0.000001119412281 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439388 Change is -0.000000000000161 Root 2 : 0.879666641306417 Change is -0.000000000000383 Root 3 : 1.262067395219893 Change is -0.000000000000454 Root 4 : 1.278512338761493 Change is -0.000000000001056 Root 5 : 1.569823465758896 Change is -0.000000000000612 Root 6 : 2.397375241215645 Change is -0.000000000000718 Root 7 : 2.403170648688987 Change is -0.000000000000467 Root 8 : 2.459710147096624 Change is -0.000000000000607 Root 9 : 2.608493175102284 Change is -0.000000000000613 Root 10 : 2.623556267384489 Change is -0.000000000000671 Root 11 : 2.633418801103497 Change is -0.000000000000626 Root 12 : 2.633927845500924 Change is -0.000000000001092 Root 13 : 2.637215966223212 Change is -0.000000000000239 Root 14 : 2.958271941738689 Change is -0.000000000000106 Root 15 : 2.960623558001116 Change is -0.000000000000156 Root 16 : 3.073883791264155 Change is -0.000000000000998 Root 17 : 3.251797783349176 Change is -0.000000000000212 Root 18 : 3.252149561931937 Change is -0.000000000000131 Root 19 : 3.255018631369427 Change is -0.000000000000042 Root 20 : 3.273130179420279 Change is -0.000000000000116 Root 21 : 3.438756965082014 Change is -0.000000000000671 Root 22 : 3.589299491600466 Change is -0.000000000001191 Root 23 : 3.681235206646089 Change is -0.000000000001121 Root 24 : 3.710340585088185 Change is -0.000000000000305 Root 25 : 3.721139930636692 Change is -0.000000000000881 Root 26 : 3.766371687910615 Change is -0.000000000000872 Root 27 : 3.871945556366803 Change is -0.000000000000924 Root 28 : 4.032223870282736 Change is -0.000000000000149 Root 29 : 4.034585342273449 Change is -0.000000000000079 Root 30 : 4.070860264909078 Change is -0.000000000001368 Root 31 : 4.128345307863969 Change is -0.000000000001405 Root 32 : 4.232456782404778 Change is -0.000000000008874 Root 33 : 4.248704941941641 Change is -0.000000000002461 Root 34 : 4.263755326762174 Change is -0.000000000001600 Root 35 : 4.267283000054499 Change is -0.000000000000195 Root 36 : 4.289231550723957 Change is -0.000000000001051 Root 37 : 4.405490772640999 Change is -0.000000000000280 Root 38 : 4.410872263765305 Change is -0.000000000000793 Root 39 : 4.445526417294893 Change is -0.000000000006452 Root 40 : 4.452597458296649 Change is -0.000000000029100 Root 41 : 4.458655852155529 Change is -0.000000000000696 Root 42 : 4.460080490554576 Change is -0.000000000001150 Root 43 : 4.583445369501996 Change is -0.000000000000464 Root 44 : 4.584109276510836 Change is -0.000000000000667 Root 45 : 4.585808618685079 Change is -0.000000000000118 Root 46 : 4.665285003694056 Change is -0.000000000001047 Root 47 : 4.709828455423374 Change is -0.000000000000918 Root 48 : 4.740061714185551 Change is -0.000000000000909 Root 49 : 4.748756711333572 Change is -0.000000000000908 Root 50 : 4.753079741122640 Change is -0.000000000000283 Root 51 : 4.757651993866295 Change is -0.000000000001279 Root 52 : 4.769405186000521 Change is -0.000000000001154 Root 53 : 4.879728777638583 Change is -0.000000000000171 Root 54 : 4.902335537521888 Change is -0.000000000001648 Root 55 : 4.911685567174879 Change is -0.000000000000274 Root 56 : 4.934773813415831 Change is -0.000000000001234 Root 57 : 4.963679596061045 Change is -0.000000000001355 Root 58 : 5.013685934617739 Change is -0.000000000000110 Root 59 : 5.017720537889936 Change is -0.000000000000196 Root 60 : 5.027910550034016 Change is -0.000000000000152 Root 61 : 5.062451436020469 Change is -0.000000000002337 Root 62 : 5.068581364973799 Change is -0.000000000002436 Root 63 : 5.076537217243854 Change is -0.000000000000923 Root 64 : 5.189708356689274 Change is -0.000000000001218 Root 65 : 5.233433756847803 Change is -0.000000000001874 Root 66 : 5.263467944264468 Change is -0.000000000001223 Root 67 : 5.282734393274700 Change is -0.000000000001442 Root 68 : 5.325664035932195 Change is -0.000000000001286 Root 69 : 5.342385715613392 Change is -0.000000000001618 Root 70 : 5.483523702855499 Change is -0.000000000001307 Root 71 : 5.497186053147861 Change is -0.000000000000194 Root 72 : 5.532203214118983 Change is -0.000000000000254 Root 73 : 5.620806990480496 Change is -0.000000000000356 Root 74 : 5.638023644590811 Change is -0.000000000000875 Root 75 : 5.638830711541176 Change is -0.000000000001706 Root 76 : 5.667133682464702 Change is -0.000000000002307 Root 77 : 5.673955397730277 Change is -0.000000000001452 Root 78 : 5.739325518524894 Change is -0.000000000002992 Root 79 : 5.751893481804211 Change is -0.000000000001230 Root 80 : 5.763152290834414 Change is -0.000000000003386 Root 81 : 5.785709452206383 Change is -0.000000000001427 Root 82 : 5.790985490533452 Change is -0.000000000004003 Root 83 : 5.877650989123733 Change is -0.000000000104645 Root 84 : 5.890179045116108 Change is -0.000000000011114 Root 85 : 5.942656796315354 Change is -0.000000000008862 Root 86 : 5.950936218608301 Change is -0.000000000002887 Root 87 : 6.024200952131777 Change is -0.000000000001259 Root 88 : 6.025133619010913 Change is -0.000000000000199 Root 89 : 6.033354976620226 Change is -0.000000000001135 Root 90 : 6.065643353488440 Change is -0.000000000002319 Root 91 : 6.071852350146754 Change is -0.000000000006744 Root 92 : 6.107183889904798 Change is -0.000000000020317 Root 93 : 6.127041535816092 Change is -0.000000000002935 Root 94 : 6.130417190931428 Change is -0.000000000003481 Root 95 : 6.157081603393777 Change is -0.000000000001350 Root 96 : 6.159465482979394 Change is -0.000000000001514 Root 97 : 6.199331618925790 Change is -0.000000000009769 Root 98 : 6.219584309712920 Change is -0.000000000002445 Root 99 : 6.278337792845999 Change is -0.000000000020292 Root 100 : 6.297193663556365 Change is -0.000000000030923 Iteration 7 Dimension 624 NMult 9347 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000080146 Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000145396 Root 5 not converged, maximum delta is 0.000001000254730 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000015764 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000423284 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000002556 Root 28 not converged, maximum delta is 0.000001000215222 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000035982 Root 31 not converged, maximum delta is 0.000001000074617 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001001046491 Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001006942456 Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000104467 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000007269 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000339369 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001001582496 Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001001408931 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000138411 Root 68 not converged, maximum delta is 0.000001000600536 Root 69 not converged, maximum delta is 0.000001000872418 Root 70 not converged, maximum delta is 0.000001000027252 Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000800156 Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000043877 Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000722713 Root 77 not converged, maximum delta is 0.000001000388199 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000039915 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000889116 Root 83 not converged, maximum delta is 0.000001004271213 Root 84 not converged, maximum delta is 0.000001001193466 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001002285875 Root 87 not converged, maximum delta is 0.000001000455294 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000057449 Root 90 not converged, maximum delta is 0.000001000361791 Root 91 not converged, maximum delta is 0.000001000035179 Root 92 not converged, maximum delta is 0.000001000472372 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000483925 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001009571474 Root 100 not converged, maximum delta is 0.000001257506676 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439179 Change is -0.000000000000209 Root 2 : 0.879666641305903 Change is -0.000000000000514 Root 3 : 1.262067395219758 Change is -0.000000000000135 Root 4 : 1.278512338761175 Change is -0.000000000000318 Root 5 : 1.569823465758837 Change is -0.000000000000059 Root 6 : 2.397375241215213 Change is -0.000000000000432 Root 7 : 2.403170648688989 Change is 0.000000000000002 Root 8 : 2.459710147095791 Change is -0.000000000000833 Root 9 : 2.608493175102299 Change is 0.000000000000015 Root 10 : 2.623556267384208 Change is -0.000000000000281 Root 11 : 2.633418801103408 Change is -0.000000000000089 Root 12 : 2.633927845500817 Change is -0.000000000000107 Root 13 : 2.637215966223244 Change is 0.000000000000032 Root 14 : 2.958271941738272 Change is -0.000000000000417 Root 15 : 2.960623558001035 Change is -0.000000000000080 Root 16 : 3.073883791264001 Change is -0.000000000000154 Root 17 : 3.251797783349153 Change is -0.000000000000023 Root 18 : 3.252149561931932 Change is -0.000000000000005 Root 19 : 3.255018631369297 Change is -0.000000000000130 Root 20 : 3.273130179420254 Change is -0.000000000000024 Root 21 : 3.438756965081603 Change is -0.000000000000411 Root 22 : 3.589299491600289 Change is -0.000000000000177 Root 23 : 3.681235206646061 Change is -0.000000000000028 Root 24 : 3.710340585088224 Change is 0.000000000000039 Root 25 : 3.721139930636736 Change is 0.000000000000044 Root 26 : 3.766371687910212 Change is -0.000000000000403 Root 27 : 3.871945556366339 Change is -0.000000000000464 Root 28 : 4.032223870282616 Change is -0.000000000000120 Root 29 : 4.034585342273432 Change is -0.000000000000017 Root 30 : 4.070860264908497 Change is -0.000000000000582 Root 31 : 4.128345307863418 Change is -0.000000000000552 Root 32 : 4.232456782402695 Change is -0.000000000002084 Root 33 : 4.248704941941360 Change is -0.000000000000282 Root 34 : 4.263755326761986 Change is -0.000000000000187 Root 35 : 4.267283000054340 Change is -0.000000000000159 Root 36 : 4.289231550723785 Change is -0.000000000000172 Root 37 : 4.405490772640865 Change is -0.000000000000133 Root 38 : 4.410872263765135 Change is -0.000000000000171 Root 39 : 4.445526417293733 Change is -0.000000000001159 Root 40 : 4.452597458294433 Change is -0.000000000002215 Root 41 : 4.458655852155482 Change is -0.000000000000046 Root 42 : 4.460080490554456 Change is -0.000000000000120 Root 43 : 4.583445369501962 Change is -0.000000000000035 Root 44 : 4.584109276510765 Change is -0.000000000000071 Root 45 : 4.585808618684958 Change is -0.000000000000122 Root 46 : 4.665285003693973 Change is -0.000000000000082 Root 47 : 4.709828455423192 Change is -0.000000000000182 Root 48 : 4.740061714185500 Change is -0.000000000000051 Root 49 : 4.748756711333579 Change is 0.000000000000007 Root 50 : 4.753079741122472 Change is -0.000000000000168 Root 51 : 4.757651993865610 Change is -0.000000000000685 Root 52 : 4.769405186000438 Change is -0.000000000000082 Root 53 : 4.879728777638380 Change is -0.000000000000202 Root 54 : 4.902335537521822 Change is -0.000000000000066 Root 55 : 4.911685567173636 Change is -0.000000000001242 Root 56 : 4.934773813415736 Change is -0.000000000000096 Root 57 : 4.963679596060410 Change is -0.000000000000635 Root 58 : 5.013685934617612 Change is -0.000000000000127 Root 59 : 5.017720537889837 Change is -0.000000000000099 Root 60 : 5.027910550033932 Change is -0.000000000000085 Root 61 : 5.062451436020403 Change is -0.000000000000066 Root 62 : 5.068581364972959 Change is -0.000000000000841 Root 63 : 5.076537217243576 Change is -0.000000000000278 Root 64 : 5.189708356689149 Change is -0.000000000000125 Root 65 : 5.233433756847603 Change is -0.000000000000200 Root 66 : 5.263467944263779 Change is -0.000000000000689 Root 67 : 5.282734393274087 Change is -0.000000000000613 Root 68 : 5.325664035932010 Change is -0.000000000000184 Root 69 : 5.342385715612663 Change is -0.000000000000730 Root 70 : 5.483523702854888 Change is -0.000000000000611 Root 71 : 5.497186053146287 Change is -0.000000000001575 Root 72 : 5.532203214113426 Change is -0.000000000005557 Root 73 : 5.620806990479887 Change is -0.000000000000609 Root 74 : 5.638023644590567 Change is -0.000000000000245 Root 75 : 5.638830711540885 Change is -0.000000000000291 Root 76 : 5.667133682464579 Change is -0.000000000000124 Root 77 : 5.673955397729630 Change is -0.000000000000647 Root 78 : 5.739325518523411 Change is -0.000000000001483 Root 79 : 5.751893481803530 Change is -0.000000000000680 Root 80 : 5.763152290832871 Change is -0.000000000001544 Root 81 : 5.785709452205576 Change is -0.000000000000807 Root 82 : 5.790985490531605 Change is -0.000000000001847 Root 83 : 5.877650989101887 Change is -0.000000000021847 Root 84 : 5.890179045107960 Change is -0.000000000008149 Root 85 : 5.942656796312009 Change is -0.000000000003344 Root 86 : 5.950936218607202 Change is -0.000000000001099 Root 87 : 6.024200952131129 Change is -0.000000000000648 Root 88 : 6.025133619010848 Change is -0.000000000000064 Root 89 : 6.033354976619613 Change is -0.000000000000613 Root 90 : 6.065643353483749 Change is -0.000000000004692 Root 91 : 6.071852350143955 Change is -0.000000000002800 Root 92 : 6.107183889901592 Change is -0.000000000003206 Root 93 : 6.127041535815707 Change is -0.000000000000386 Root 94 : 6.130417190931118 Change is -0.000000000000309 Root 95 : 6.157081603393573 Change is -0.000000000000204 Root 96 : 6.159465482979187 Change is -0.000000000000206 Root 97 : 6.199331618921843 Change is -0.000000000003946 Root 98 : 6.219584309712743 Change is -0.000000000000177 Root 99 : 6.278337792827975 Change is -0.000000000018024 Root 100 : 6.297193663527332 Change is -0.000000000029033 Iteration 8 Dimension 660 NMult 9383 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000023979 Root 4 not converged, maximum delta is 0.000001000095899 Root 5 not converged, maximum delta is 0.000001000364658 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000004081 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000984527 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000239701 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001157977 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000005060 Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000015705 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000276435 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000314827 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000536932 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000015046 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000165340 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000001555 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001001242442 Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000037062 Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000047281 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001003034446 Root 84 not converged, maximum delta is 0.000001002721518 Root 85 has converged. Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000474024 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003682768 Root 91 not converged, maximum delta is 0.000001000035079 Root 92 not converged, maximum delta is 0.000001000472664 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001006877803 Root 100 not converged, maximum delta is 0.000001546102917 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439058 Change is -0.000000000000121 Root 2 : 0.879666641305783 Change is -0.000000000000120 Root 3 : 1.262067395219358 Change is -0.000000000000400 Root 4 : 1.278512338760975 Change is -0.000000000000200 Root 5 : 1.569823465758124 Change is -0.000000000000712 Root 6 : 2.397375241215418 Change is 0.000000000000205 Root 7 : 2.403170648688968 Change is -0.000000000000022 Root 8 : 2.459710147095786 Change is -0.000000000000005 Root 9 : 2.608493175102192 Change is -0.000000000000106 Root 10 : 2.623556267384161 Change is -0.000000000000047 Root 11 : 2.633418801103089 Change is -0.000000000000319 Root 12 : 2.633927845500746 Change is -0.000000000000071 Root 13 : 2.637215966223234 Change is -0.000000000000011 Root 14 : 2.958271941738086 Change is -0.000000000000186 Root 15 : 2.960623558001016 Change is -0.000000000000020 Root 16 : 3.073883791263856 Change is -0.000000000000146 Root 17 : 3.251797783349037 Change is -0.000000000000117 Root 18 : 3.252149561931824 Change is -0.000000000000108 Root 19 : 3.255018631369244 Change is -0.000000000000053 Root 20 : 3.273130179420213 Change is -0.000000000000041 Root 21 : 3.438756965081544 Change is -0.000000000000060 Root 22 : 3.589299491600233 Change is -0.000000000000057 Root 23 : 3.681235206645937 Change is -0.000000000000124 Root 24 : 3.710340585088031 Change is -0.000000000000193 Root 25 : 3.721139930636573 Change is -0.000000000000163 Root 26 : 3.766371687910164 Change is -0.000000000000048 Root 27 : 3.871945556366160 Change is -0.000000000000180 Root 28 : 4.032223870281781 Change is -0.000000000000835 Root 29 : 4.034585342273330 Change is -0.000000000000101 Root 30 : 4.070860264908088 Change is -0.000000000000409 Root 31 : 4.128345307863264 Change is -0.000000000000153 Root 32 : 4.232456782402164 Change is -0.000000000000530 Root 33 : 4.248704941941246 Change is -0.000000000000113 Root 34 : 4.263755326761998 Change is 0.000000000000011 Root 35 : 4.267283000054351 Change is 0.000000000000011 Root 36 : 4.289231550723193 Change is -0.000000000000591 Root 37 : 4.405490772640777 Change is -0.000000000000088 Root 38 : 4.410872263765166 Change is 0.000000000000031 Root 39 : 4.445526417293758 Change is 0.000000000000025 Root 40 : 4.452597458294155 Change is -0.000000000000278 Root 41 : 4.458655852155439 Change is -0.000000000000044 Root 42 : 4.460080490554359 Change is -0.000000000000097 Root 43 : 4.583445369501622 Change is -0.000000000000339 Root 44 : 4.584109276510753 Change is -0.000000000000012 Root 45 : 4.585808618684909 Change is -0.000000000000049 Root 46 : 4.665285003693903 Change is -0.000000000000070 Root 47 : 4.709828455422673 Change is -0.000000000000519 Root 48 : 4.740061714185407 Change is -0.000000000000093 Root 49 : 4.748756711333440 Change is -0.000000000000138 Root 50 : 4.753079741122318 Change is -0.000000000000155 Root 51 : 4.757651993865530 Change is -0.000000000000080 Root 52 : 4.769405186000393 Change is -0.000000000000045 Root 53 : 4.879728777638307 Change is -0.000000000000074 Root 54 : 4.902335537521761 Change is -0.000000000000060 Root 55 : 4.911685567173009 Change is -0.000000000000627 Root 56 : 4.934773813415637 Change is -0.000000000000099 Root 57 : 4.963679596060373 Change is -0.000000000000038 Root 58 : 5.013685934617572 Change is -0.000000000000041 Root 59 : 5.017720537889697 Change is -0.000000000000140 Root 60 : 5.027910550033930 Change is -0.000000000000002 Root 61 : 5.062451436020343 Change is -0.000000000000060 Root 62 : 5.068581364972606 Change is -0.000000000000353 Root 63 : 5.076537217243508 Change is -0.000000000000069 Root 64 : 5.189708356689115 Change is -0.000000000000034 Root 65 : 5.233433756846817 Change is -0.000000000000786 Root 66 : 5.263467944263819 Change is 0.000000000000041 Root 67 : 5.282734393273848 Change is -0.000000000000239 Root 68 : 5.325664035931354 Change is -0.000000000000656 Root 69 : 5.342385715612242 Change is -0.000000000000421 Root 70 : 5.483523702854618 Change is -0.000000000000270 Root 71 : 5.497186053146116 Change is -0.000000000000170 Root 72 : 5.532203214111724 Change is -0.000000000001702 Root 73 : 5.620806990479476 Change is -0.000000000000410 Root 74 : 5.638023644590082 Change is -0.000000000000485 Root 75 : 5.638830711539684 Change is -0.000000000001202 Root 76 : 5.667133682463523 Change is -0.000000000001056 Root 77 : 5.673955397729268 Change is -0.000000000000362 Root 78 : 5.739325518523206 Change is -0.000000000000205 Root 79 : 5.751893481803431 Change is -0.000000000000100 Root 80 : 5.763152290832148 Change is -0.000000000000722 Root 81 : 5.785709452205447 Change is -0.000000000000128 Root 82 : 5.790985490530623 Change is -0.000000000000981 Root 83 : 5.877650989098432 Change is -0.000000000003455 Root 84 : 5.890179045101397 Change is -0.000000000006563 Root 85 : 5.942656796311911 Change is -0.000000000000097 Root 86 : 5.950936218606850 Change is -0.000000000000353 Root 87 : 6.024200952130808 Change is -0.000000000000321 Root 88 : 6.025133619010713 Change is -0.000000000000135 Root 89 : 6.033354976619247 Change is -0.000000000000366 Root 90 : 6.065643353481287 Change is -0.000000000002461 Root 91 : 6.071852350143035 Change is -0.000000000000919 Root 92 : 6.107183889901210 Change is -0.000000000000383 Root 93 : 6.127041535815239 Change is -0.000000000000467 Root 94 : 6.130417190930920 Change is -0.000000000000199 Root 95 : 6.157081603392876 Change is -0.000000000000697 Root 96 : 6.159465482979074 Change is -0.000000000000113 Root 97 : 6.199331618921586 Change is -0.000000000000258 Root 98 : 6.219584309712641 Change is -0.000000000000102 Root 99 : 6.278337792813874 Change is -0.000000000014102 Root 100 : 6.297193663497178 Change is -0.000000000030154 Iteration 9 Dimension 685 NMult 9408 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000044479 Root 5 not converged, maximum delta is 0.000001000449652 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000004081 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000204152 Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000249032 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000460099 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000042947 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000023253 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000426676 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000079927 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000033919 Root 78 not converged, maximum delta is 0.000001000015849 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000908766 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001183674 Root 84 not converged, maximum delta is 0.000001005487835 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000138544 Root 92 not converged, maximum delta is 0.000001001223022 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000167450 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000002021883823 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438687 Change is -0.000000000000371 Root 2 : 0.879666641306031 Change is 0.000000000000248 Root 3 : 1.262067395218546 Change is -0.000000000000812 Root 4 : 1.278512338761016 Change is 0.000000000000041 Root 5 : 1.569823465757878 Change is -0.000000000000246 Root 6 : 2.397375241215209 Change is -0.000000000000208 Root 7 : 2.403170648688188 Change is -0.000000000000779 Root 8 : 2.459710147095700 Change is -0.000000000000086 Root 9 : 2.608493175101993 Change is -0.000000000000199 Root 10 : 2.623556267384057 Change is -0.000000000000104 Root 11 : 2.633418801102886 Change is -0.000000000000203 Root 12 : 2.633927845500589 Change is -0.000000000000156 Root 13 : 2.637215966223120 Change is -0.000000000000114 Root 14 : 2.958271941738059 Change is -0.000000000000028 Root 15 : 2.960623558000749 Change is -0.000000000000267 Root 16 : 3.073883791263651 Change is -0.000000000000205 Root 17 : 3.251797783349114 Change is 0.000000000000078 Root 18 : 3.252149561931663 Change is -0.000000000000161 Root 19 : 3.255018631369201 Change is -0.000000000000044 Root 20 : 3.273130179419989 Change is -0.000000000000224 Root 21 : 3.438756965081282 Change is -0.000000000000261 Root 22 : 3.589299491600099 Change is -0.000000000000134 Root 23 : 3.681235206645824 Change is -0.000000000000113 Root 24 : 3.710340585087953 Change is -0.000000000000078 Root 25 : 3.721139930636438 Change is -0.000000000000135 Root 26 : 3.766371687910048 Change is -0.000000000000116 Root 27 : 3.871945556365991 Change is -0.000000000000169 Root 28 : 4.032223870281636 Change is -0.000000000000145 Root 29 : 4.034585342273183 Change is -0.000000000000147 Root 30 : 4.070860264907873 Change is -0.000000000000215 Root 31 : 4.128345307863131 Change is -0.000000000000133 Root 32 : 4.232456782401475 Change is -0.000000000000689 Root 33 : 4.248704941941021 Change is -0.000000000000225 Root 34 : 4.263755326761592 Change is -0.000000000000406 Root 35 : 4.267283000054224 Change is -0.000000000000128 Root 36 : 4.289231550723052 Change is -0.000000000000141 Root 37 : 4.405490772639598 Change is -0.000000000001179 Root 38 : 4.410872263765104 Change is -0.000000000000061 Root 39 : 4.445526417293611 Change is -0.000000000000147 Root 40 : 4.452597458294081 Change is -0.000000000000075 Root 41 : 4.458655852155349 Change is -0.000000000000090 Root 42 : 4.460080490553749 Change is -0.000000000000610 Root 43 : 4.583445369501500 Change is -0.000000000000123 Root 44 : 4.584109276510620 Change is -0.000000000000133 Root 45 : 4.585808618684794 Change is -0.000000000000114 Root 46 : 4.665285003693744 Change is -0.000000000000159 Root 47 : 4.709828455422386 Change is -0.000000000000287 Root 48 : 4.740061714185314 Change is -0.000000000000093 Root 49 : 4.748756711333368 Change is -0.000000000000073 Root 50 : 4.753079741122152 Change is -0.000000000000166 Root 51 : 4.757651993865384 Change is -0.000000000000147 Root 52 : 4.769405185999776 Change is -0.000000000000616 Root 53 : 4.879728777638219 Change is -0.000000000000088 Root 54 : 4.902335537521611 Change is -0.000000000000150 Root 55 : 4.911685567172850 Change is -0.000000000000159 Root 56 : 4.934773813415545 Change is -0.000000000000091 Root 57 : 4.963679596060304 Change is -0.000000000000068 Root 58 : 5.013685934617407 Change is -0.000000000000164 Root 59 : 5.017720537889637 Change is -0.000000000000060 Root 60 : 5.027910550033709 Change is -0.000000000000221 Root 61 : 5.062451436020175 Change is -0.000000000000168 Root 62 : 5.068581364972480 Change is -0.000000000000126 Root 63 : 5.076537217243095 Change is -0.000000000000413 Root 64 : 5.189708356688995 Change is -0.000000000000120 Root 65 : 5.233433756846422 Change is -0.000000000000395 Root 66 : 5.263467944263691 Change is -0.000000000000129 Root 67 : 5.282734393273739 Change is -0.000000000000109 Root 68 : 5.325664035931243 Change is -0.000000000000110 Root 69 : 5.342385715612162 Change is -0.000000000000080 Root 70 : 5.483523702854470 Change is -0.000000000000148 Root 71 : 5.497186053145999 Change is -0.000000000000118 Root 72 : 5.532203214111622 Change is -0.000000000000102 Root 73 : 5.620806990478911 Change is -0.000000000000566 Root 74 : 5.638023644589921 Change is -0.000000000000161 Root 75 : 5.638830711537839 Change is -0.000000000001844 Root 76 : 5.667133682463394 Change is -0.000000000000129 Root 77 : 5.673955397728939 Change is -0.000000000000329 Root 78 : 5.739325518523102 Change is -0.000000000000104 Root 79 : 5.751893481803370 Change is -0.000000000000061 Root 80 : 5.763152290831730 Change is -0.000000000000418 Root 81 : 5.785709452205367 Change is -0.000000000000080 Root 82 : 5.790985490530497 Change is -0.000000000000126 Root 83 : 5.877650989084075 Change is -0.000000000014357 Root 84 : 5.890179045098750 Change is -0.000000000002646 Root 85 : 5.942656796311770 Change is -0.000000000000141 Root 86 : 5.950936218606736 Change is -0.000000000000113 Root 87 : 6.024200952130471 Change is -0.000000000000338 Root 88 : 6.025133619010531 Change is -0.000000000000182 Root 89 : 6.033354976619131 Change is -0.000000000000116 Root 90 : 6.065643353478195 Change is -0.000000000003092 Root 91 : 6.071852350142483 Change is -0.000000000000553 Root 92 : 6.107183889900583 Change is -0.000000000000626 Root 93 : 6.127041535814457 Change is -0.000000000000782 Root 94 : 6.130417190930676 Change is -0.000000000000244 Root 95 : 6.157081603392788 Change is -0.000000000000088 Root 96 : 6.159465482978837 Change is -0.000000000000237 Root 97 : 6.199331618921364 Change is -0.000000000000223 Root 98 : 6.219584309712501 Change is -0.000000000000140 Root 99 : 6.278337792809563 Change is -0.000000000004312 Root 100 : 6.297193663460162 Change is -0.000000000037016 Iteration 10 Dimension 700 NMult 9423 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000810292 Root 5 not converged, maximum delta is 0.000001000082255 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000030643 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000104330 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000083436 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000041334 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001003840741 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000015861 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000023653 Root 83 not converged, maximum delta is 0.000001000218551 Root 84 not converged, maximum delta is 0.000001002438987 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000143694 Root 91 not converged, maximum delta is 0.000001003257598 Root 92 not converged, maximum delta is 0.000001000301734 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000337539 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000038979 Root 100 not converged, maximum delta is 0.000002256305623 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438876 Change is 0.000000000000189 Root 2 : 0.879666641305123 Change is -0.000000000000909 Root 3 : 1.262067395219127 Change is 0.000000000000581 Root 4 : 1.278512338760662 Change is -0.000000000000354 Root 5 : 1.569823465757009 Change is -0.000000000000869 Root 6 : 2.397375241215352 Change is 0.000000000000143 Root 7 : 2.403170648687798 Change is -0.000000000000390 Root 8 : 2.459710147095577 Change is -0.000000000000123 Root 9 : 2.608493175102039 Change is 0.000000000000046 Root 10 : 2.623556267384171 Change is 0.000000000000113 Root 11 : 2.633418801102990 Change is 0.000000000000104 Root 12 : 2.633927845500721 Change is 0.000000000000132 Root 13 : 2.637215966223142 Change is 0.000000000000022 Root 14 : 2.958271941738077 Change is 0.000000000000018 Root 15 : 2.960623558000830 Change is 0.000000000000081 Root 16 : 3.073883791263754 Change is 0.000000000000104 Root 17 : 3.251797783349025 Change is -0.000000000000089 Root 18 : 3.252149561931112 Change is -0.000000000000551 Root 19 : 3.255018631369254 Change is 0.000000000000053 Root 20 : 3.273130179420104 Change is 0.000000000000115 Root 21 : 3.438756965081319 Change is 0.000000000000037 Root 22 : 3.589299491600102 Change is 0.000000000000002 Root 23 : 3.681235206645900 Change is 0.000000000000076 Root 24 : 3.710340585087912 Change is -0.000000000000041 Root 25 : 3.721139930636479 Change is 0.000000000000041 Root 26 : 3.766371687910090 Change is 0.000000000000042 Root 27 : 3.871945556365934 Change is -0.000000000000057 Root 28 : 4.032223870281683 Change is 0.000000000000047 Root 29 : 4.034585342273265 Change is 0.000000000000082 Root 30 : 4.070860264907885 Change is 0.000000000000011 Root 31 : 4.128345307863186 Change is 0.000000000000054 Root 32 : 4.232456782400944 Change is -0.000000000000532 Root 33 : 4.248704941941104 Change is 0.000000000000082 Root 34 : 4.263755326761576 Change is -0.000000000000016 Root 35 : 4.267283000054298 Change is 0.000000000000074 Root 36 : 4.289231550723132 Change is 0.000000000000079 Root 37 : 4.405490772639699 Change is 0.000000000000101 Root 38 : 4.410872263765158 Change is 0.000000000000054 Root 39 : 4.445526417293724 Change is 0.000000000000113 Root 40 : 4.452597458294126 Change is 0.000000000000045 Root 41 : 4.458655852155358 Change is 0.000000000000009 Root 42 : 4.460080490553775 Change is 0.000000000000026 Root 43 : 4.583445369501556 Change is 0.000000000000057 Root 44 : 4.584109276510730 Change is 0.000000000000110 Root 45 : 4.585808618684912 Change is 0.000000000000118 Root 46 : 4.665285003693757 Change is 0.000000000000014 Root 47 : 4.709828455422445 Change is 0.000000000000058 Root 48 : 4.740061714185378 Change is 0.000000000000064 Root 49 : 4.748756711333394 Change is 0.000000000000026 Root 50 : 4.753079741122180 Change is 0.000000000000029 Root 51 : 4.757651993865130 Change is -0.000000000000254 Root 52 : 4.769405185999866 Change is 0.000000000000090 Root 53 : 4.879728777638253 Change is 0.000000000000035 Root 54 : 4.902335537521680 Change is 0.000000000000069 Root 55 : 4.911685567172716 Change is -0.000000000000134 Root 56 : 4.934773813415614 Change is 0.000000000000069 Root 57 : 4.963679596060378 Change is 0.000000000000074 Root 58 : 5.013685934617476 Change is 0.000000000000069 Root 59 : 5.017720537889661 Change is 0.000000000000023 Root 60 : 5.027910550033844 Change is 0.000000000000135 Root 61 : 5.062451436020303 Change is 0.000000000000128 Root 62 : 5.068581364972571 Change is 0.000000000000091 Root 63 : 5.076537217243159 Change is 0.000000000000064 Root 64 : 5.189708356689085 Change is 0.000000000000090 Root 65 : 5.233433756846518 Change is 0.000000000000096 Root 66 : 5.263467944263780 Change is 0.000000000000090 Root 67 : 5.282734393273749 Change is 0.000000000000010 Root 68 : 5.325664035931297 Change is 0.000000000000054 Root 69 : 5.342385715612254 Change is 0.000000000000093 Root 70 : 5.483523702854528 Change is 0.000000000000059 Root 71 : 5.497186053145960 Change is -0.000000000000039 Root 72 : 5.532203214111607 Change is -0.000000000000015 Root 73 : 5.620806990478803 Change is -0.000000000000108 Root 74 : 5.638023644589765 Change is -0.000000000000156 Root 75 : 5.638830711536674 Change is -0.000000000001165 Root 76 : 5.667133682463335 Change is -0.000000000000058 Root 77 : 5.673955397728876 Change is -0.000000000000063 Root 78 : 5.739325518522304 Change is -0.000000000000798 Root 79 : 5.751893481803375 Change is 0.000000000000005 Root 80 : 5.763152290831500 Change is -0.000000000000230 Root 81 : 5.785709452205364 Change is -0.000000000000002 Root 82 : 5.790985490530458 Change is -0.000000000000039 Root 83 : 5.877650989080031 Change is -0.000000000004044 Root 84 : 5.890179045096727 Change is -0.000000000002023 Root 85 : 5.942656796311683 Change is -0.000000000000088 Root 86 : 5.950936218606770 Change is 0.000000000000033 Root 87 : 6.024200952130504 Change is 0.000000000000033 Root 88 : 6.025133619010746 Change is 0.000000000000215 Root 89 : 6.033354976619189 Change is 0.000000000000058 Root 90 : 6.065643353476213 Change is -0.000000000001982 Root 91 : 6.071852350142171 Change is -0.000000000000311 Root 92 : 6.107183889895810 Change is -0.000000000004773 Root 93 : 6.127041535813707 Change is -0.000000000000750 Root 94 : 6.130417190930433 Change is -0.000000000000243 Root 95 : 6.157081603392345 Change is -0.000000000000443 Root 96 : 6.159465482978646 Change is -0.000000000000191 Root 97 : 6.199331618921223 Change is -0.000000000000140 Root 98 : 6.219584309712519 Change is 0.000000000000017 Root 99 : 6.278337792809437 Change is -0.000000000000125 Root 100 : 6.297193663422107 Change is -0.000000000038056 Iteration 11 Dimension 715 NMult 9438 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000035080 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000111510 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000012515 Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000022976 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000065830 Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000198968 Root 33 not converged, maximum delta is 0.000001000540920 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000621871 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000510625 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000019752 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000163552 Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000373015 Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000106204 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000085011 Root 83 not converged, maximum delta is 0.000001008565924 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000072354 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003302855 Root 91 not converged, maximum delta is 0.000001001132199 Root 92 not converged, maximum delta is 0.000001017647002 Root 93 not converged, maximum delta is 0.000001000980674 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000002584675333 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438796 Change is -0.000000000000080 Root 2 : 0.879666641305209 Change is 0.000000000000087 Root 3 : 1.262067395218988 Change is -0.000000000000138 Root 4 : 1.278512338760627 Change is -0.000000000000035 Root 5 : 1.569823465757317 Change is 0.000000000000308 Root 6 : 2.397375241214748 Change is -0.000000000000605 Root 7 : 2.403170648688081 Change is 0.000000000000283 Root 8 : 2.459710147095608 Change is 0.000000000000031 Root 9 : 2.608493175102145 Change is 0.000000000000105 Root 10 : 2.623556267383746 Change is -0.000000000000425 Root 11 : 2.633418801102905 Change is -0.000000000000085 Root 12 : 2.633927845500702 Change is -0.000000000000020 Root 13 : 2.637215966223151 Change is 0.000000000000008 Root 14 : 2.958271941738060 Change is -0.000000000000017 Root 15 : 2.960623558000792 Change is -0.000000000000038 Root 16 : 3.073883791263603 Change is -0.000000000000151 Root 17 : 3.251797783348963 Change is -0.000000000000062 Root 18 : 3.252149561931142 Change is 0.000000000000029 Root 19 : 3.255018631369165 Change is -0.000000000000089 Root 20 : 3.273130179419988 Change is -0.000000000000116 Root 21 : 3.438756965081243 Change is -0.000000000000076 Root 22 : 3.589299491600027 Change is -0.000000000000074 Root 23 : 3.681235206645857 Change is -0.000000000000042 Root 24 : 3.710340585087896 Change is -0.000000000000016 Root 25 : 3.721139930636535 Change is 0.000000000000057 Root 26 : 3.766371687910095 Change is 0.000000000000005 Root 27 : 3.871945556365971 Change is 0.000000000000038 Root 28 : 4.032223870281618 Change is -0.000000000000066 Root 29 : 4.034585342273154 Change is -0.000000000000112 Root 30 : 4.070860264907927 Change is 0.000000000000043 Root 31 : 4.128345307863118 Change is -0.000000000000067 Root 32 : 4.232456782400501 Change is -0.000000000000443 Root 33 : 4.248704941940773 Change is -0.000000000000331 Root 34 : 4.263755326761498 Change is -0.000000000000078 Root 35 : 4.267283000054173 Change is -0.000000000000125 Root 36 : 4.289231550723049 Change is -0.000000000000082 Root 37 : 4.405490772639625 Change is -0.000000000000075 Root 38 : 4.410872263765014 Change is -0.000000000000144 Root 39 : 4.445526417293608 Change is -0.000000000000116 Root 40 : 4.452597458293987 Change is -0.000000000000140 Root 41 : 4.458655852155245 Change is -0.000000000000113 Root 42 : 4.460080490553682 Change is -0.000000000000094 Root 43 : 4.583445369501495 Change is -0.000000000000060 Root 44 : 4.584109276510529 Change is -0.000000000000201 Root 45 : 4.585808618684839 Change is -0.000000000000073 Root 46 : 4.665285003693679 Change is -0.000000000000079 Root 47 : 4.709828455422334 Change is -0.000000000000110 Root 48 : 4.740061714185273 Change is -0.000000000000106 Root 49 : 4.748756711333279 Change is -0.000000000000115 Root 50 : 4.753079741122082 Change is -0.000000000000099 Root 51 : 4.757651993864974 Change is -0.000000000000156 Root 52 : 4.769405185999759 Change is -0.000000000000108 Root 53 : 4.879728777638103 Change is -0.000000000000150 Root 54 : 4.902335537521574 Change is -0.000000000000107 Root 55 : 4.911685567172547 Change is -0.000000000000169 Root 56 : 4.934773813415490 Change is -0.000000000000124 Root 57 : 4.963679596060223 Change is -0.000000000000155 Root 58 : 5.013685934617343 Change is -0.000000000000133 Root 59 : 5.017720537889649 Change is -0.000000000000011 Root 60 : 5.027910550033694 Change is -0.000000000000150 Root 61 : 5.062451436020173 Change is -0.000000000000130 Root 62 : 5.068581364972423 Change is -0.000000000000148 Root 63 : 5.076537217243057 Change is -0.000000000000101 Root 64 : 5.189708356689017 Change is -0.000000000000069 Root 65 : 5.233433756846437 Change is -0.000000000000081 Root 66 : 5.263467944263647 Change is -0.000000000000133 Root 67 : 5.282734393273711 Change is -0.000000000000039 Root 68 : 5.325664035931110 Change is -0.000000000000187 Root 69 : 5.342385715612095 Change is -0.000000000000159 Root 70 : 5.483523702854446 Change is -0.000000000000082 Root 71 : 5.497186053145888 Change is -0.000000000000072 Root 72 : 5.532203214111506 Change is -0.000000000000100 Root 73 : 5.620806990477356 Change is -0.000000000001446 Root 74 : 5.638023644589354 Change is -0.000000000000411 Root 75 : 5.638830711533866 Change is -0.000000000002807 Root 76 : 5.667133682463132 Change is -0.000000000000203 Root 77 : 5.673955397728648 Change is -0.000000000000228 Root 78 : 5.739325518521877 Change is -0.000000000000427 Root 79 : 5.751893481803261 Change is -0.000000000000114 Root 80 : 5.763152290831341 Change is -0.000000000000159 Root 81 : 5.785709452205260 Change is -0.000000000000105 Root 82 : 5.790985490529735 Change is -0.000000000000723 Root 83 : 5.877650989074643 Change is -0.000000000005389 Root 84 : 5.890179045094903 Change is -0.000000000001825 Root 85 : 5.942656796311536 Change is -0.000000000000147 Root 86 : 5.950936218606597 Change is -0.000000000000172 Root 87 : 6.024200952130369 Change is -0.000000000000135 Root 88 : 6.025133619010575 Change is -0.000000000000171 Root 89 : 6.033354976619072 Change is -0.000000000000117 Root 90 : 6.065643353472245 Change is -0.000000000003968 Root 91 : 6.071852350141369 Change is -0.000000000000803 Root 92 : 6.107183889891685 Change is -0.000000000004125 Root 93 : 6.127041535812848 Change is -0.000000000000859 Root 94 : 6.130417190930082 Change is -0.000000000000351 Root 95 : 6.157081603391971 Change is -0.000000000000375 Root 96 : 6.159465482978319 Change is -0.000000000000328 Root 97 : 6.199331618920930 Change is -0.000000000000293 Root 98 : 6.219584309712460 Change is -0.000000000000058 Root 99 : 6.278337792808786 Change is -0.000000000000650 Root 100 : 6.297193663382945 Change is -0.000000000039162 Iteration 12 Dimension 735 NMult 9458 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 not converged, maximum delta is 0.000001000166441 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001003461584 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001005011067 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000009406 Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000166966 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000024453 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000004738 Root 74 not converged, maximum delta is 0.000001000023525 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000002583 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000035681 Root 83 not converged, maximum delta is 0.000001001572736 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000072360 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000337920 Root 91 not converged, maximum delta is 0.000001000555954 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000002489824586 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438349 Change is -0.000000000000447 Root 2 : 0.879666641305480 Change is 0.000000000000271 Root 3 : 1.262067395218540 Change is -0.000000000000448 Root 4 : 1.278512338760745 Change is 0.000000000000119 Root 5 : 1.569823465757677 Change is 0.000000000000360 Root 6 : 2.397375241214975 Change is 0.000000000000227 Root 7 : 2.403170648688121 Change is 0.000000000000040 Root 8 : 2.459710147095653 Change is 0.000000000000045 Root 9 : 2.608493175101838 Change is -0.000000000000307 Root 10 : 2.623556267383599 Change is -0.000000000000147 Root 11 : 2.633418801102848 Change is -0.000000000000057 Root 12 : 2.633927845500547 Change is -0.000000000000155 Root 13 : 2.637215966222902 Change is -0.000000000000248 Root 14 : 2.958271941737902 Change is -0.000000000000158 Root 15 : 2.960623558000747 Change is -0.000000000000044 Root 16 : 3.073883791263296 Change is -0.000000000000307 Root 17 : 3.251797783348826 Change is -0.000000000000137 Root 18 : 3.252149561930928 Change is -0.000000000000214 Root 19 : 3.255018631369029 Change is -0.000000000000136 Root 20 : 3.273130179419922 Change is -0.000000000000066 Root 21 : 3.438756965081118 Change is -0.000000000000125 Root 22 : 3.589299491599913 Change is -0.000000000000114 Root 23 : 3.681235206645700 Change is -0.000000000000158 Root 24 : 3.710340585087823 Change is -0.000000000000073 Root 25 : 3.721139930635940 Change is -0.000000000000595 Root 26 : 3.766371687909933 Change is -0.000000000000162 Root 27 : 3.871945556365869 Change is -0.000000000000102 Root 28 : 4.032223870281656 Change is 0.000000000000039 Root 29 : 4.034585342273174 Change is 0.000000000000021 Root 30 : 4.070860264907652 Change is -0.000000000000276 Root 31 : 4.128345307863028 Change is -0.000000000000091 Root 32 : 4.232456782390638 Change is -0.000000000009863 Root 33 : 4.248704941938214 Change is -0.000000000002559 Root 34 : 4.263755326761378 Change is -0.000000000000121 Root 35 : 4.267283000054189 Change is 0.000000000000015 Root 36 : 4.289231550722946 Change is -0.000000000000103 Root 37 : 4.405490772639464 Change is -0.000000000000161 Root 38 : 4.410872263764642 Change is -0.000000000000371 Root 39 : 4.445526417293587 Change is -0.000000000000020 Root 40 : 4.452597458293961 Change is -0.000000000000026 Root 41 : 4.458655852155236 Change is -0.000000000000010 Root 42 : 4.460080490553410 Change is -0.000000000000271 Root 43 : 4.583445369501417 Change is -0.000000000000079 Root 44 : 4.584109276510561 Change is 0.000000000000032 Root 45 : 4.585808618684801 Change is -0.000000000000038 Root 46 : 4.665285003693580 Change is -0.000000000000099 Root 47 : 4.709828455422167 Change is -0.000000000000167 Root 48 : 4.740061714185171 Change is -0.000000000000101 Root 49 : 4.748756711333222 Change is -0.000000000000057 Root 50 : 4.753079741121972 Change is -0.000000000000109 Root 51 : 4.757651993864987 Change is 0.000000000000014 Root 52 : 4.769405185999694 Change is -0.000000000000065 Root 53 : 4.879728777638057 Change is -0.000000000000046 Root 54 : 4.902335537521493 Change is -0.000000000000081 Root 55 : 4.911685567172451 Change is -0.000000000000097 Root 56 : 4.934773813415443 Change is -0.000000000000047 Root 57 : 4.963679596060159 Change is -0.000000000000065 Root 58 : 5.013685934617312 Change is -0.000000000000031 Root 59 : 5.017720537889570 Change is -0.000000000000079 Root 60 : 5.027910550033645 Change is -0.000000000000050 Root 61 : 5.062451436020139 Change is -0.000000000000034 Root 62 : 5.068581364972416 Change is -0.000000000000007 Root 63 : 5.076537217242779 Change is -0.000000000000279 Root 64 : 5.189708356688969 Change is -0.000000000000048 Root 65 : 5.233433756846375 Change is -0.000000000000062 Root 66 : 5.263467944263644 Change is -0.000000000000004 Root 67 : 5.282734393273369 Change is -0.000000000000341 Root 68 : 5.325664035931164 Change is 0.000000000000053 Root 69 : 5.342385715612051 Change is -0.000000000000045 Root 70 : 5.483523702854415 Change is -0.000000000000031 Root 71 : 5.497186053145866 Change is -0.000000000000023 Root 72 : 5.532203214111492 Change is -0.000000000000014 Root 73 : 5.620806990477336 Change is -0.000000000000021 Root 74 : 5.638023644589346 Change is -0.000000000000008 Root 75 : 5.638830711533902 Change is 0.000000000000035 Root 76 : 5.667133682463125 Change is -0.000000000000008 Root 77 : 5.673955397728600 Change is -0.000000000000048 Root 78 : 5.739325518521877 Change is 0.000000000000000 Root 79 : 5.751893481803259 Change is -0.000000000000002 Root 80 : 5.763152290831314 Change is -0.000000000000026 Root 81 : 5.785709452205178 Change is -0.000000000000082 Root 82 : 5.790985490529330 Change is -0.000000000000405 Root 83 : 5.877650989059803 Change is -0.000000000014839 Root 84 : 5.890179045092844 Change is -0.000000000002059 Root 85 : 5.942656796311452 Change is -0.000000000000085 Root 86 : 5.950936218606627 Change is 0.000000000000029 Root 87 : 6.024200952130034 Change is -0.000000000000335 Root 88 : 6.025133619010536 Change is -0.000000000000039 Root 89 : 6.033354976619068 Change is -0.000000000000003 Root 90 : 6.065643353466530 Change is -0.000000000005714 Root 91 : 6.071852350141010 Change is -0.000000000000358 Root 92 : 6.107183889890115 Change is -0.000000000001569 Root 93 : 6.127041535812119 Change is -0.000000000000728 Root 94 : 6.130417190929882 Change is -0.000000000000199 Root 95 : 6.157081603391968 Change is -0.000000000000002 Root 96 : 6.159465482978243 Change is -0.000000000000076 Root 97 : 6.199331618920769 Change is -0.000000000000161 Root 98 : 6.219584309712332 Change is -0.000000000000128 Root 99 : 6.278337792807982 Change is -0.000000000000804 Root 100 : 6.297193663348231 Change is -0.000000000034713 Iteration 13 Dimension 750 NMult 9473 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000052026 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000539703 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000037533 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001004713806 Root 33 not converged, maximum delta is 0.000001005590721 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000620995 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000024360 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000002784 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000135042 Root 83 not converged, maximum delta is 0.000001006057154 Root 84 not converged, maximum delta is 0.000001000289404 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002878188 Root 91 not converged, maximum delta is 0.000001000295459 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000010561 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000105756 Root 100 not converged, maximum delta is 0.000001875497241 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438724 Change is 0.000000000000375 Root 2 : 0.879666641305581 Change is 0.000000000000101 Root 3 : 1.262067395218565 Change is 0.000000000000024 Root 4 : 1.278512338760780 Change is 0.000000000000035 Root 5 : 1.569823465757864 Change is 0.000000000000188 Root 6 : 2.397375241215164 Change is 0.000000000000189 Root 7 : 2.403170648687790 Change is -0.000000000000332 Root 8 : 2.459710147095493 Change is -0.000000000000160 Root 9 : 2.608493175101801 Change is -0.000000000000037 Root 10 : 2.623556267383767 Change is 0.000000000000168 Root 11 : 2.633418801102750 Change is -0.000000000000098 Root 12 : 2.633927845500713 Change is 0.000000000000166 Root 13 : 2.637215966223083 Change is 0.000000000000181 Root 14 : 2.958271941737994 Change is 0.000000000000091 Root 15 : 2.960623558000958 Change is 0.000000000000211 Root 16 : 3.073883791263450 Change is 0.000000000000154 Root 17 : 3.251797783348861 Change is 0.000000000000035 Root 18 : 3.252149561931080 Change is 0.000000000000152 Root 19 : 3.255018631368978 Change is -0.000000000000051 Root 20 : 3.273130179419871 Change is -0.000000000000051 Root 21 : 3.438756965081037 Change is -0.000000000000081 Root 22 : 3.589299491599993 Change is 0.000000000000079 Root 23 : 3.681235206645864 Change is 0.000000000000164 Root 24 : 3.710340585087890 Change is 0.000000000000067 Root 25 : 3.721139930635771 Change is -0.000000000000169 Root 26 : 3.766371687909973 Change is 0.000000000000040 Root 27 : 3.871945556365843 Change is -0.000000000000026 Root 28 : 4.032223870281649 Change is -0.000000000000008 Root 29 : 4.034585342273171 Change is -0.000000000000004 Root 30 : 4.070860264907723 Change is 0.000000000000071 Root 31 : 4.128345307863106 Change is 0.000000000000079 Root 32 : 4.232456782380325 Change is -0.000000000010312 Root 33 : 4.248704941936334 Change is -0.000000000001880 Root 34 : 4.263755326761120 Change is -0.000000000000258 Root 35 : 4.267283000054127 Change is -0.000000000000061 Root 36 : 4.289231550723057 Change is 0.000000000000111 Root 37 : 4.405490772639611 Change is 0.000000000000147 Root 38 : 4.410872263764618 Change is -0.000000000000024 Root 39 : 4.445526417293586 Change is -0.000000000000002 Root 40 : 4.452597458294026 Change is 0.000000000000065 Root 41 : 4.458655852155247 Change is 0.000000000000011 Root 42 : 4.460080490553556 Change is 0.000000000000146 Root 43 : 4.583445369501485 Change is 0.000000000000068 Root 44 : 4.584109276510683 Change is 0.000000000000122 Root 45 : 4.585808618684830 Change is 0.000000000000028 Root 46 : 4.665285003693559 Change is -0.000000000000020 Root 47 : 4.709828455422078 Change is -0.000000000000089 Root 48 : 4.740061714185227 Change is 0.000000000000056 Root 49 : 4.748756711333299 Change is 0.000000000000077 Root 50 : 4.753079741121936 Change is -0.000000000000036 Root 51 : 4.757651993865058 Change is 0.000000000000070 Root 52 : 4.769405185999735 Change is 0.000000000000042 Root 53 : 4.879728777638137 Change is 0.000000000000079 Root 54 : 4.902335537521595 Change is 0.000000000000103 Root 55 : 4.911685567172505 Change is 0.000000000000054 Root 56 : 4.934773813415497 Change is 0.000000000000054 Root 57 : 4.963679596060227 Change is 0.000000000000069 Root 58 : 5.013685934617359 Change is 0.000000000000047 Root 59 : 5.017720537889513 Change is -0.000000000000057 Root 60 : 5.027910550031553 Change is -0.000000000002091 Root 61 : 5.062451436020170 Change is 0.000000000000032 Root 62 : 5.068581364972395 Change is -0.000000000000020 Root 63 : 5.076537217242823 Change is 0.000000000000044 Root 64 : 5.189708356688991 Change is 0.000000000000022 Root 65 : 5.233433756846413 Change is 0.000000000000038 Root 66 : 5.263467944263708 Change is 0.000000000000064 Root 67 : 5.282734393273404 Change is 0.000000000000034 Root 68 : 5.325664035931205 Change is 0.000000000000042 Root 69 : 5.342385715612084 Change is 0.000000000000033 Root 70 : 5.483523702854440 Change is 0.000000000000025 Root 71 : 5.497186053145921 Change is 0.000000000000055 Root 72 : 5.532203214111544 Change is 0.000000000000052 Root 73 : 5.620806990476459 Change is -0.000000000000876 Root 74 : 5.638023644588785 Change is -0.000000000000560 Root 75 : 5.638830711533680 Change is -0.000000000000222 Root 76 : 5.667133682463105 Change is -0.000000000000020 Root 77 : 5.673955397728611 Change is 0.000000000000012 Root 78 : 5.739325518521881 Change is 0.000000000000005 Root 79 : 5.751893481803227 Change is -0.000000000000032 Root 80 : 5.763152290831162 Change is -0.000000000000153 Root 81 : 5.785709452205249 Change is 0.000000000000070 Root 82 : 5.790985490529088 Change is -0.000000000000243 Root 83 : 5.877650989049352 Change is -0.000000000010451 Root 84 : 5.890179045092024 Change is -0.000000000000819 Root 85 : 5.942656796311433 Change is -0.000000000000018 Root 86 : 5.950936218606651 Change is 0.000000000000024 Root 87 : 6.024200952130022 Change is -0.000000000000011 Root 88 : 6.025133619010552 Change is 0.000000000000015 Root 89 : 6.033354976619049 Change is -0.000000000000020 Root 90 : 6.065643353462876 Change is -0.000000000003654 Root 91 : 6.071852350140824 Change is -0.000000000000187 Root 92 : 6.107183889890134 Change is 0.000000000000019 Root 93 : 6.127041535812115 Change is -0.000000000000005 Root 94 : 6.130417190929949 Change is 0.000000000000066 Root 95 : 6.157081603392019 Change is 0.000000000000051 Root 96 : 6.159465482978319 Change is 0.000000000000076 Root 97 : 6.199331618920677 Change is -0.000000000000091 Root 98 : 6.219584309712383 Change is 0.000000000000051 Root 99 : 6.278337792807393 Change is -0.000000000000590 Root 100 : 6.297193663324300 Change is -0.000000000023932 Iteration 14 Dimension 764 NMult 9487 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000196275 Root 4 not converged, maximum delta is 0.000001000001035 Root 5 not converged, maximum delta is 0.000001000033595 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000155965 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000016897 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000067374 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001004713237 Root 33 not converged, maximum delta is 0.000001000082516 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001012746730 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000044792 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001006207406 Root 91 not converged, maximum delta is 0.000001000231050 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000038656 Root 100 not converged, maximum delta is 0.000001484371961 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438783 Change is 0.000000000000059 Root 2 : 0.879666641305645 Change is 0.000000000000065 Root 3 : 1.262067395218901 Change is 0.000000000000337 Root 4 : 1.278512338760528 Change is -0.000000000000253 Root 5 : 1.569823465757214 Change is -0.000000000000650 Root 6 : 2.397375241214970 Change is -0.000000000000194 Root 7 : 2.403170648687595 Change is -0.000000000000194 Root 8 : 2.459710147095243 Change is -0.000000000000250 Root 9 : 2.608493175101520 Change is -0.000000000000281 Root 10 : 2.623556267383593 Change is -0.000000000000174 Root 11 : 2.633418801102679 Change is -0.000000000000071 Root 12 : 2.633927845500431 Change is -0.000000000000282 Root 13 : 2.637215966223029 Change is -0.000000000000053 Root 14 : 2.958271941737854 Change is -0.000000000000140 Root 15 : 2.960623558000580 Change is -0.000000000000378 Root 16 : 3.073883791263467 Change is 0.000000000000017 Root 17 : 3.251797783348789 Change is -0.000000000000072 Root 18 : 3.252149561930867 Change is -0.000000000000213 Root 19 : 3.255018631368896 Change is -0.000000000000082 Root 20 : 3.273130179419887 Change is 0.000000000000017 Root 21 : 3.438756965081151 Change is 0.000000000000114 Root 22 : 3.589299491599984 Change is -0.000000000000008 Root 23 : 3.681235206645785 Change is -0.000000000000079 Root 24 : 3.710340585087799 Change is -0.000000000000091 Root 25 : 3.721139930635727 Change is -0.000000000000044 Root 26 : 3.766371687909943 Change is -0.000000000000030 Root 27 : 3.871945556365747 Change is -0.000000000000096 Root 28 : 4.032223870281634 Change is -0.000000000000015 Root 29 : 4.034585342273134 Change is -0.000000000000037 Root 30 : 4.070860264907550 Change is -0.000000000000173 Root 31 : 4.128345307862899 Change is -0.000000000000208 Root 32 : 4.232456782375770 Change is -0.000000000004554 Root 33 : 4.248704941934659 Change is -0.000000000001674 Root 34 : 4.263755326761116 Change is -0.000000000000004 Root 35 : 4.267283000054094 Change is -0.000000000000032 Root 36 : 4.289231550722966 Change is -0.000000000000092 Root 37 : 4.405490772639500 Change is -0.000000000000110 Root 38 : 4.410872263764592 Change is -0.000000000000027 Root 39 : 4.445526417293543 Change is -0.000000000000043 Root 40 : 4.452597458293994 Change is -0.000000000000032 Root 41 : 4.458655852155236 Change is -0.000000000000012 Root 42 : 4.460080490553386 Change is -0.000000000000170 Root 43 : 4.583445369501419 Change is -0.000000000000066 Root 44 : 4.584109276510559 Change is -0.000000000000124 Root 45 : 4.585808618684764 Change is -0.000000000000065 Root 46 : 4.665285003693588 Change is 0.000000000000029 Root 47 : 4.709828455422065 Change is -0.000000000000013 Root 48 : 4.740061714185169 Change is -0.000000000000059 Root 49 : 4.748756711333209 Change is -0.000000000000089 Root 50 : 4.753079741120729 Change is -0.000000000001208 Root 51 : 4.757651993864983 Change is -0.000000000000074 Root 52 : 4.769405185999725 Change is -0.000000000000010 Root 53 : 4.879728777638066 Change is -0.000000000000071 Root 54 : 4.902335537521537 Change is -0.000000000000059 Root 55 : 4.911685567172502 Change is -0.000000000000003 Root 56 : 4.934773813415475 Change is -0.000000000000023 Root 57 : 4.963679596060164 Change is -0.000000000000063 Root 58 : 5.013685934617331 Change is -0.000000000000029 Root 59 : 5.017720537889637 Change is 0.000000000000125 Root 60 : 5.027910550031073 Change is -0.000000000000480 Root 61 : 5.062451436020210 Change is 0.000000000000039 Root 62 : 5.068581364972481 Change is 0.000000000000085 Root 63 : 5.076537217242789 Change is -0.000000000000034 Root 64 : 5.189708356688985 Change is -0.000000000000005 Root 65 : 5.233433756846422 Change is 0.000000000000009 Root 66 : 5.263467944263671 Change is -0.000000000000036 Root 67 : 5.282734393273339 Change is -0.000000000000064 Root 68 : 5.325664035931147 Change is -0.000000000000058 Root 69 : 5.342385715612045 Change is -0.000000000000039 Root 70 : 5.483523702854421 Change is -0.000000000000019 Root 71 : 5.497186053145812 Change is -0.000000000000108 Root 72 : 5.532203214111533 Change is -0.000000000000011 Root 73 : 5.620806990476413 Change is -0.000000000000047 Root 74 : 5.638023644588817 Change is 0.000000000000032 Root 75 : 5.638830711533640 Change is -0.000000000000041 Root 76 : 5.667133682463083 Change is -0.000000000000022 Root 77 : 5.673955397728571 Change is -0.000000000000040 Root 78 : 5.739325518521847 Change is -0.000000000000035 Root 79 : 5.751893481803298 Change is 0.000000000000070 Root 80 : 5.763152290831044 Change is -0.000000000000117 Root 81 : 5.785709452205208 Change is -0.000000000000041 Root 82 : 5.790985490528664 Change is -0.000000000000423 Root 83 : 5.877650989044386 Change is -0.000000000004966 Root 84 : 5.890179045090204 Change is -0.000000000001819 Root 85 : 5.942656796311394 Change is -0.000000000000039 Root 86 : 5.950936218606659 Change is 0.000000000000008 Root 87 : 6.024200952129965 Change is -0.000000000000058 Root 88 : 6.025133619010486 Change is -0.000000000000066 Root 89 : 6.033354976619129 Change is 0.000000000000079 Root 90 : 6.065643353459237 Change is -0.000000000003640 Root 91 : 6.071852350140631 Change is -0.000000000000193 Root 92 : 6.107183889890074 Change is -0.000000000000060 Root 93 : 6.127041535812202 Change is 0.000000000000087 Root 94 : 6.130417190929878 Change is -0.000000000000071 Root 95 : 6.157081603391583 Change is -0.000000000000437 Root 96 : 6.159465482978178 Change is -0.000000000000140 Root 97 : 6.199331618920632 Change is -0.000000000000046 Root 98 : 6.219584309712281 Change is -0.000000000000103 Root 99 : 6.278337792803431 Change is -0.000000000003961 Root 100 : 6.297193663307184 Change is -0.000000000017115 Iteration 15 Dimension 777 NMult 9500 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000097122 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000033588 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000101504 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000067537 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001006367478 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000017522 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000826454 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000136783 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000023527 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001675582 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 not converged, maximum delta is 0.000001000003301 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001004801163 Root 91 not converged, maximum delta is 0.000001000008910 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001003250425 Root 100 not converged, maximum delta is 0.000001161653585 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438946 Change is 0.000000000000163 Root 2 : 0.879666641305839 Change is 0.000000000000193 Root 3 : 1.262067395219036 Change is 0.000000000000135 Root 4 : 1.278512338760598 Change is 0.000000000000071 Root 5 : 1.569823465757389 Change is 0.000000000000175 Root 6 : 2.397375241214765 Change is -0.000000000000205 Root 7 : 2.403170648688009 Change is 0.000000000000414 Root 8 : 2.459710147095400 Change is 0.000000000000157 Root 9 : 2.608493175101359 Change is -0.000000000000161 Root 10 : 2.623556267383575 Change is -0.000000000000019 Root 11 : 2.633418801102523 Change is -0.000000000000156 Root 12 : 2.633927845500577 Change is 0.000000000000147 Root 13 : 2.637215966222952 Change is -0.000000000000078 Root 14 : 2.958271941737903 Change is 0.000000000000049 Root 15 : 2.960623558000675 Change is 0.000000000000094 Root 16 : 3.073883791263433 Change is -0.000000000000034 Root 17 : 3.251797783348833 Change is 0.000000000000045 Root 18 : 3.252149561931109 Change is 0.000000000000242 Root 19 : 3.255018631368944 Change is 0.000000000000047 Root 20 : 3.273130179419976 Change is 0.000000000000089 Root 21 : 3.438756965081154 Change is 0.000000000000003 Root 22 : 3.589299491599969 Change is -0.000000000000015 Root 23 : 3.681235206645684 Change is -0.000000000000101 Root 24 : 3.710340585087751 Change is -0.000000000000048 Root 25 : 3.721139930635664 Change is -0.000000000000063 Root 26 : 3.766371687909533 Change is -0.000000000000409 Root 27 : 3.871945556365787 Change is 0.000000000000040 Root 28 : 4.032223870281599 Change is -0.000000000000035 Root 29 : 4.034585342273157 Change is 0.000000000000023 Root 30 : 4.070860264907568 Change is 0.000000000000018 Root 31 : 4.128345307862908 Change is 0.000000000000009 Root 32 : 4.232456782374773 Change is -0.000000000000998 Root 33 : 4.248704941933958 Change is -0.000000000000702 Root 34 : 4.263755326761046 Change is -0.000000000000069 Root 35 : 4.267283000054002 Change is -0.000000000000093 Root 36 : 4.289231550722928 Change is -0.000000000000038 Root 37 : 4.405490772639447 Change is -0.000000000000054 Root 38 : 4.410872263764643 Change is 0.000000000000052 Root 39 : 4.445526417293526 Change is -0.000000000000017 Root 40 : 4.452597458293902 Change is -0.000000000000092 Root 41 : 4.458655852155175 Change is -0.000000000000060 Root 42 : 4.460080490553299 Change is -0.000000000000087 Root 43 : 4.583445369501439 Change is 0.000000000000020 Root 44 : 4.584109276510474 Change is -0.000000000000085 Root 45 : 4.585808618684792 Change is 0.000000000000028 Root 46 : 4.665285003693515 Change is -0.000000000000073 Root 47 : 4.709828455421973 Change is -0.000000000000092 Root 48 : 4.740061714185130 Change is -0.000000000000038 Root 49 : 4.748756711333182 Change is -0.000000000000028 Root 50 : 4.753079741120768 Change is 0.000000000000039 Root 51 : 4.757651993864965 Change is -0.000000000000019 Root 52 : 4.769405185999602 Change is -0.000000000000123 Root 53 : 4.879728777637981 Change is -0.000000000000085 Root 54 : 4.902335537521493 Change is -0.000000000000043 Root 55 : 4.911685567172460 Change is -0.000000000000042 Root 56 : 4.934773813415359 Change is -0.000000000000116 Root 57 : 4.963679596060108 Change is -0.000000000000056 Root 58 : 5.013685934617212 Change is -0.000000000000119 Root 59 : 5.017720537889528 Change is -0.000000000000110 Root 60 : 5.027910550030705 Change is -0.000000000000369 Root 61 : 5.062451436020081 Change is -0.000000000000128 Root 62 : 5.068581364972379 Change is -0.000000000000103 Root 63 : 5.076537217242720 Change is -0.000000000000069 Root 64 : 5.189708356688942 Change is -0.000000000000044 Root 65 : 5.233433756846336 Change is -0.000000000000086 Root 66 : 5.263467944263559 Change is -0.000000000000112 Root 67 : 5.282734393273287 Change is -0.000000000000052 Root 68 : 5.325664035931098 Change is -0.000000000000049 Root 69 : 5.342385715611946 Change is -0.000000000000100 Root 70 : 5.483523702854320 Change is -0.000000000000102 Root 71 : 5.497186053145809 Change is -0.000000000000004 Root 72 : 5.532203214111444 Change is -0.000000000000089 Root 73 : 5.620806990476320 Change is -0.000000000000093 Root 74 : 5.638023644588646 Change is -0.000000000000171 Root 75 : 5.638830711533533 Change is -0.000000000000106 Root 76 : 5.667133682463012 Change is -0.000000000000071 Root 77 : 5.673955397728474 Change is -0.000000000000097 Root 78 : 5.739325518521825 Change is -0.000000000000022 Root 79 : 5.751893481803227 Change is -0.000000000000070 Root 80 : 5.763152290830930 Change is -0.000000000000115 Root 81 : 5.785709452205107 Change is -0.000000000000101 Root 82 : 5.790985490528652 Change is -0.000000000000012 Root 83 : 5.877650989043197 Change is -0.000000000001190 Root 84 : 5.890179045089861 Change is -0.000000000000343 Root 85 : 5.942656796311256 Change is -0.000000000000138 Root 86 : 5.950936218606542 Change is -0.000000000000116 Root 87 : 6.024200952129905 Change is -0.000000000000060 Root 88 : 6.025133619010327 Change is -0.000000000000159 Root 89 : 6.033354976619029 Change is -0.000000000000099 Root 90 : 6.065643353455002 Change is -0.000000000004235 Root 91 : 6.071852350140097 Change is -0.000000000000534 Root 92 : 6.107183889890048 Change is -0.000000000000026 Root 93 : 6.127041535812082 Change is -0.000000000000120 Root 94 : 6.130417190929747 Change is -0.000000000000131 Root 95 : 6.157081603391608 Change is 0.000000000000025 Root 96 : 6.159465482978148 Change is -0.000000000000030 Root 97 : 6.199331618920485 Change is -0.000000000000146 Root 98 : 6.219584309712231 Change is -0.000000000000050 Root 99 : 6.278337792798783 Change is -0.000000000004649 Root 100 : 6.297193663294435 Change is -0.000000000012750 Iteration 16 Dimension 790 NMult 9513 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001001880997 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000016643 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000728959 Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001009126557 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000126239 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001009746920 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000064724 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000339178 Root 100 not converged, maximum delta is 0.000001010398424 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438470 Change is -0.000000000000476 Root 2 : 0.879666641305862 Change is 0.000000000000024 Root 3 : 1.262067395218331 Change is -0.000000000000705 Root 4 : 1.278512338760528 Change is -0.000000000000070 Root 5 : 1.569823465757008 Change is -0.000000000000382 Root 6 : 2.397375241214611 Change is -0.000000000000154 Root 7 : 2.403170648687862 Change is -0.000000000000148 Root 8 : 2.459710147095546 Change is 0.000000000000146 Root 9 : 2.608493175101493 Change is 0.000000000000135 Root 10 : 2.623556267383477 Change is -0.000000000000097 Root 11 : 2.633418801102385 Change is -0.000000000000138 Root 12 : 2.633927845500597 Change is 0.000000000000020 Root 13 : 2.637215966222958 Change is 0.000000000000006 Root 14 : 2.958271941737805 Change is -0.000000000000097 Root 15 : 2.960623558000591 Change is -0.000000000000084 Root 16 : 3.073883791263484 Change is 0.000000000000050 Root 17 : 3.251797783348884 Change is 0.000000000000051 Root 18 : 3.252149561931166 Change is 0.000000000000057 Root 19 : 3.255018631369076 Change is 0.000000000000133 Root 20 : 3.273130179420008 Change is 0.000000000000032 Root 21 : 3.438756965081282 Change is 0.000000000000128 Root 22 : 3.589299491599806 Change is -0.000000000000163 Root 23 : 3.681235206645799 Change is 0.000000000000116 Root 24 : 3.710340585087822 Change is 0.000000000000072 Root 25 : 3.721139930635824 Change is 0.000000000000160 Root 26 : 3.766371687909410 Change is -0.000000000000123 Root 27 : 3.871945556365847 Change is 0.000000000000060 Root 28 : 4.032223870281659 Change is 0.000000000000060 Root 29 : 4.034585342273200 Change is 0.000000000000043 Root 30 : 4.070860264907671 Change is 0.000000000000103 Root 31 : 4.128345307863040 Change is 0.000000000000133 Root 32 : 4.232456782374762 Change is -0.000000000000011 Root 33 : 4.248704941933871 Change is -0.000000000000086 Root 34 : 4.263755326761047 Change is 0.000000000000001 Root 35 : 4.267283000054041 Change is 0.000000000000039 Root 36 : 4.289231550722753 Change is -0.000000000000175 Root 37 : 4.405490772639530 Change is 0.000000000000084 Root 38 : 4.410872263764607 Change is -0.000000000000037 Root 39 : 4.445526417293632 Change is 0.000000000000106 Root 40 : 4.452597458293987 Change is 0.000000000000085 Root 41 : 4.458655852155382 Change is 0.000000000000207 Root 42 : 4.460080490553444 Change is 0.000000000000144 Root 43 : 4.583445369501161 Change is -0.000000000000279 Root 44 : 4.584109276510572 Change is 0.000000000000099 Root 45 : 4.585808618684766 Change is -0.000000000000026 Root 46 : 4.665285003693529 Change is 0.000000000000014 Root 47 : 4.709828455422049 Change is 0.000000000000076 Root 48 : 4.740061714184542 Change is -0.000000000000588 Root 49 : 4.748756711333257 Change is 0.000000000000076 Root 50 : 4.753079741120835 Change is 0.000000000000066 Root 51 : 4.757651993865022 Change is 0.000000000000057 Root 52 : 4.769405185999684 Change is 0.000000000000082 Root 53 : 4.879728777638031 Change is 0.000000000000051 Root 54 : 4.902335537521556 Change is 0.000000000000063 Root 55 : 4.911685567172527 Change is 0.000000000000066 Root 56 : 4.934773813415468 Change is 0.000000000000110 Root 57 : 4.963679596059503 Change is -0.000000000000605 Root 58 : 5.013685934617238 Change is 0.000000000000026 Root 59 : 5.017720537889529 Change is 0.000000000000001 Root 60 : 5.027910550030800 Change is 0.000000000000095 Root 61 : 5.062451436020126 Change is 0.000000000000045 Root 62 : 5.068581364972402 Change is 0.000000000000023 Root 63 : 5.076537217242739 Change is 0.000000000000020 Root 64 : 5.189708356688906 Change is -0.000000000000035 Root 65 : 5.233433756846471 Change is 0.000000000000135 Root 66 : 5.263467944263599 Change is 0.000000000000039 Root 67 : 5.282734393273348 Change is 0.000000000000060 Root 68 : 5.325664035931180 Change is 0.000000000000082 Root 69 : 5.342385715611963 Change is 0.000000000000017 Root 70 : 5.483523702854408 Change is 0.000000000000089 Root 71 : 5.497186053145841 Change is 0.000000000000032 Root 72 : 5.532203214111449 Change is 0.000000000000005 Root 73 : 5.620806990476373 Change is 0.000000000000054 Root 74 : 5.638023644588722 Change is 0.000000000000076 Root 75 : 5.638830711533586 Change is 0.000000000000053 Root 76 : 5.667133682463081 Change is 0.000000000000069 Root 77 : 5.673955397728536 Change is 0.000000000000061 Root 78 : 5.739325518521883 Change is 0.000000000000059 Root 79 : 5.751893481803292 Change is 0.000000000000065 Root 80 : 5.763152290830948 Change is 0.000000000000018 Root 81 : 5.785709452205169 Change is 0.000000000000063 Root 82 : 5.790985490528683 Change is 0.000000000000031 Root 83 : 5.877650989043167 Change is -0.000000000000029 Root 84 : 5.890179045089945 Change is 0.000000000000083 Root 85 : 5.942656796311319 Change is 0.000000000000063 Root 86 : 5.950936218606609 Change is 0.000000000000067 Root 87 : 6.024200952130032 Change is 0.000000000000127 Root 88 : 6.025133619010546 Change is 0.000000000000220 Root 89 : 6.033354976619217 Change is 0.000000000000187 Root 90 : 6.065643353449366 Change is -0.000000000005636 Root 91 : 6.071852350139610 Change is -0.000000000000487 Root 92 : 6.107183889890057 Change is 0.000000000000009 Root 93 : 6.127041535812072 Change is -0.000000000000010 Root 94 : 6.130417190929689 Change is -0.000000000000058 Root 95 : 6.157081603391648 Change is 0.000000000000040 Root 96 : 6.159465482978189 Change is 0.000000000000041 Root 97 : 6.199331618920491 Change is 0.000000000000005 Root 98 : 6.219584309712306 Change is 0.000000000000075 Root 99 : 6.278337792794745 Change is -0.000000000004037 Root 100 : 6.297193663285380 Change is -0.000000000009054 Iteration 17 Dimension 799 NMult 9522 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000312282 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 not converged, maximum delta is 0.000001000016633 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001010086375 Root 21 not converged, maximum delta is 0.000001000115929 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001000005066 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000286085 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000001427 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001001472791 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000636505 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001002019543 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438901 Change is 0.000000000000431 Root 2 : 0.879666641305327 Change is -0.000000000000535 Root 3 : 1.262067395218711 Change is 0.000000000000381 Root 4 : 1.278512338760716 Change is 0.000000000000188 Root 5 : 1.569823465757150 Change is 0.000000000000142 Root 6 : 2.397375241214737 Change is 0.000000000000127 Root 7 : 2.403170648687329 Change is -0.000000000000532 Root 8 : 2.459710147095626 Change is 0.000000000000080 Root 9 : 2.608493175100996 Change is -0.000000000000498 Root 10 : 2.623556267383117 Change is -0.000000000000360 Root 11 : 2.633418801102366 Change is -0.000000000000019 Root 12 : 2.633927845500372 Change is -0.000000000000225 Root 13 : 2.637215966222910 Change is -0.000000000000047 Root 14 : 2.958271941737752 Change is -0.000000000000053 Root 15 : 2.960623558000661 Change is 0.000000000000070 Root 16 : 3.073883791263475 Change is -0.000000000000009 Root 17 : 3.251797783348856 Change is -0.000000000000028 Root 18 : 3.252149561931144 Change is -0.000000000000022 Root 19 : 3.255018631368975 Change is -0.000000000000101 Root 20 : 3.273130179419156 Change is -0.000000000000852 Root 21 : 3.438756965081218 Change is -0.000000000000063 Root 22 : 3.589299491599813 Change is 0.000000000000007 Root 23 : 3.681235206645758 Change is -0.000000000000042 Root 24 : 3.710340585087730 Change is -0.000000000000092 Root 25 : 3.721139930635601 Change is -0.000000000000224 Root 26 : 3.766371687909374 Change is -0.000000000000036 Root 27 : 3.871945556365834 Change is -0.000000000000013 Root 28 : 4.032223870281570 Change is -0.000000000000088 Root 29 : 4.034585342273084 Change is -0.000000000000116 Root 30 : 4.070860264907591 Change is -0.000000000000081 Root 31 : 4.128345307862987 Change is -0.000000000000054 Root 32 : 4.232456782374600 Change is -0.000000000000162 Root 33 : 4.248704941933745 Change is -0.000000000000126 Root 34 : 4.263755326761019 Change is -0.000000000000029 Root 35 : 4.267283000054010 Change is -0.000000000000031 Root 36 : 4.289231550722730 Change is -0.000000000000023 Root 37 : 4.405490772639350 Change is -0.000000000000181 Root 38 : 4.410872263764410 Change is -0.000000000000197 Root 39 : 4.445526417293440 Change is -0.000000000000193 Root 40 : 4.452597458293823 Change is -0.000000000000163 Root 41 : 4.458655852155087 Change is -0.000000000000295 Root 42 : 4.460080490553245 Change is -0.000000000000199 Root 43 : 4.583445369501065 Change is -0.000000000000096 Root 44 : 4.584109276510429 Change is -0.000000000000143 Root 45 : 4.585808618684653 Change is -0.000000000000113 Root 46 : 4.665285003693410 Change is -0.000000000000119 Root 47 : 4.709828455421986 Change is -0.000000000000063 Root 48 : 4.740061714184506 Change is -0.000000000000036 Root 49 : 4.748756711333169 Change is -0.000000000000088 Root 50 : 4.753079741120665 Change is -0.000000000000169 Root 51 : 4.757651993864961 Change is -0.000000000000061 Root 52 : 4.769405185999532 Change is -0.000000000000153 Root 53 : 4.879728777637881 Change is -0.000000000000150 Root 54 : 4.902335537521471 Change is -0.000000000000085 Root 55 : 4.911685567172386 Change is -0.000000000000141 Root 56 : 4.934773813415366 Change is -0.000000000000102 Root 57 : 4.963679596059237 Change is -0.000000000000265 Root 58 : 5.013685934617107 Change is -0.000000000000131 Root 59 : 5.017720537889399 Change is -0.000000000000129 Root 60 : 5.027910550030493 Change is -0.000000000000306 Root 61 : 5.062451436019989 Change is -0.000000000000137 Root 62 : 5.068581364972370 Change is -0.000000000000032 Root 63 : 5.076537217242625 Change is -0.000000000000115 Root 64 : 5.189708356688905 Change is -0.000000000000002 Root 65 : 5.233433756846339 Change is -0.000000000000132 Root 66 : 5.263467944263525 Change is -0.000000000000074 Root 67 : 5.282734393273272 Change is -0.000000000000076 Root 68 : 5.325664035931081 Change is -0.000000000000098 Root 69 : 5.342385715611552 Change is -0.000000000000412 Root 70 : 5.483523702854381 Change is -0.000000000000027 Root 71 : 5.497186053145747 Change is -0.000000000000094 Root 72 : 5.532203214111396 Change is -0.000000000000053 Root 73 : 5.620806990476281 Change is -0.000000000000091 Root 74 : 5.638023644588666 Change is -0.000000000000056 Root 75 : 5.638830711533529 Change is -0.000000000000057 Root 76 : 5.667133682462907 Change is -0.000000000000174 Root 77 : 5.673955397728381 Change is -0.000000000000155 Root 78 : 5.739325518521675 Change is -0.000000000000208 Root 79 : 5.751893481803164 Change is -0.000000000000128 Root 80 : 5.763152290830817 Change is -0.000000000000131 Root 81 : 5.785709452205092 Change is -0.000000000000077 Root 82 : 5.790985490528585 Change is -0.000000000000098 Root 83 : 5.877650989043028 Change is -0.000000000000140 Root 84 : 5.890179045089830 Change is -0.000000000000115 Root 85 : 5.942656796311192 Change is -0.000000000000127 Root 86 : 5.950936218606468 Change is -0.000000000000141 Root 87 : 6.024200952129873 Change is -0.000000000000159 Root 88 : 6.025133619010345 Change is -0.000000000000202 Root 89 : 6.033354976618923 Change is -0.000000000000294 Root 90 : 6.065643353446305 Change is -0.000000000003062 Root 91 : 6.071852350139257 Change is -0.000000000000353 Root 92 : 6.107183889889933 Change is -0.000000000000124 Root 93 : 6.127041535811927 Change is -0.000000000000146 Root 94 : 6.130417190929599 Change is -0.000000000000090 Root 95 : 6.157081603391425 Change is -0.000000000000223 Root 96 : 6.159465482978098 Change is -0.000000000000091 Root 97 : 6.199331618917204 Change is -0.000000000003287 Root 98 : 6.219584309712126 Change is -0.000000000000179 Root 99 : 6.278337792790983 Change is -0.000000000003763 Root 100 : 6.297193663277980 Change is -0.000000000007401 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 110 NMult 9632 Excitation Energies [eV] at current iteration: Root 1 : 0.864232196341782 Root 2 : 0.879666808757969 Root 3 : 1.262067549213541 Root 4 : 1.278512484436156 Root 5 : 1.569823625968493 Root 6 : 2.397375399350179 Root 7 : 2.403170790058688 Root 8 : 2.459710297975186 Root 9 : 2.608493338933631 Root 10 : 2.623556434522016 Root 11 : 2.633418945360331 Root 12 : 2.633927979492869 Root 13 : 2.637216112284824 Root 14 : 2.958272083900159 Root 15 : 2.960623698066482 Root 16 : 3.073883948316432 Root 17 : 3.251797911181511 Root 18 : 3.252149696559484 Root 19 : 3.255018761269163 Root 20 : 3.273130338352995 Root 21 : 3.438757118075960 Root 22 : 3.589299635702762 Root 23 : 3.681235363974001 Root 24 : 3.710340738529453 Root 25 : 3.721140077154660 Root 26 : 3.766371837240675 Root 27 : 3.871945716336431 Root 28 : 4.032224019541978 Root 29 : 4.034585482100922 Root 30 : 4.070860414173082 Root 31 : 4.128345454742417 Root 32 : 4.232456948113437 Root 33 : 4.248705099292240 Root 34 : 4.263755466818719 Root 35 : 4.267283140619480 Root 36 : 4.289231707673860 Root 37 : 4.405490949075403 Root 38 : 4.410872429719346 Root 39 : 4.445526562314861 Root 40 : 4.452597590739072 Root 41 : 4.458655968792969 Root 42 : 4.460080652662544 Root 43 : 4.583445507073827 Root 44 : 4.584109405016171 Root 45 : 4.585808731591378 Root 46 : 4.665285150310717 Root 47 : 4.709828610022683 Root 48 : 4.740061877254471 Root 49 : 4.748756859473606 Root 50 : 4.753079894320549 Root 51 : 4.757652153341997 Root 52 : 4.769405335291370 Root 53 : 4.879728907138140 Root 54 : 4.902335688102186 Root 55 : 4.911685714057175 Root 56 : 4.934773975792074 Root 57 : 4.963679752183555 Root 58 : 5.013686078406886 Root 59 : 5.017720686058396 Root 60 : 5.027910707061809 Root 61 : 5.062451582421723 Root 62 : 5.068581507021761 Root 63 : 5.076537375435570 Root 64 : 5.189708509133143 Root 65 : 5.233433902916149 Root 66 : 5.263468087268306 Root 67 : 5.282734533510128 Root 68 : 5.325664184827554 Root 69 : 5.342385868723211 Root 70 : 5.483523871402324 Root 71 : 5.497186215185588 Root 72 : 5.532203366645074 Root 73 : 5.620807137865095 Root 74 : 5.638023796831603 Root 75 : 5.638830879303169 Root 76 : 5.667133829597282 Root 77 : 5.673955564435259 Root 78 : 5.739325682074368 Root 79 : 5.751893640627655 Root 80 : 5.763152460685425 Root 81 : 5.785709604426445 Root 82 : 5.790985637492341 Root 83 : 5.877651145434977 Root 84 : 5.890179193391427 Root 85 : 5.942656962086512 Root 86 : 5.950936378329595 Root 87 : 6.024201099265511 Root 88 : 6.025133746978038 Root 89 : 6.033355123326071 Root 90 : 6.065643505535473 Root 91 : 6.071852507918823 Root 92 : 6.107184050578716 Root 93 : 6.127041668741692 Root 94 : 6.130417329907525 Root 95 : 6.157081743071335 Root 96 : 6.159465625332932 Root 97 : 6.199331771594787 Root 98 : 6.219584453021223 Root 99 : 6.278337947788522 Root 100 : 6.297193792406854 Iteration 2 Dimension 210 NMult 9732 Root 1 not converged, maximum delta is 0.000001065098126 Root 2 not converged, maximum delta is 0.000001057161662 Root 3 not converged, maximum delta is 0.000001036114950 Root 4 not converged, maximum delta is 0.000001078536940 Root 5 not converged, maximum delta is 0.000001091407675 Root 6 not converged, maximum delta is 0.000001097465156 Root 7 not converged, maximum delta is 0.000001063995049 Root 8 not converged, maximum delta is 0.000001125840486 Root 9 not converged, maximum delta is 0.000001079335837 Root 10 not converged, maximum delta is 0.000001034407704 Root 11 not converged, maximum delta is 0.000007763083466 Root 12 not converged, maximum delta is 0.000008168015869 Root 13 not converged, maximum delta is 0.000001029032381 Root 14 not converged, maximum delta is 0.000001032688526 Root 15 not converged, maximum delta is 0.000001104355241 Root 16 not converged, maximum delta is 0.000001056212069 Root 17 not converged, maximum delta is 0.000002657217582 Root 18 not converged, maximum delta is 0.000002749818286 Root 19 not converged, maximum delta is 0.000002279055914 Root 20 not converged, maximum delta is 0.000001044467966 Root 21 not converged, maximum delta is 0.000001031145390 Root 22 not converged, maximum delta is 0.000001100005004 Root 23 not converged, maximum delta is 0.000001125878655 Root 24 not converged, maximum delta is 0.000001037890150 Root 25 not converged, maximum delta is 0.000001157030093 Root 26 not converged, maximum delta is 0.000001030663844 Root 27 not converged, maximum delta is 0.000001146627585 Root 28 not converged, maximum delta is 0.000001047746588 Root 29 not converged, maximum delta is 0.000001168255198 Root 30 not converged, maximum delta is 0.000001061820434 Root 31 not converged, maximum delta is 0.000001054052483 Root 32 not converged, maximum delta is 0.000001093888479 Root 33 not converged, maximum delta is 0.000001050815212 Root 34 not converged, maximum delta is 0.000001021979765 Root 35 not converged, maximum delta is 0.000001045871307 Root 36 not converged, maximum delta is 0.000001028927408 Root 37 not converged, maximum delta is 0.000001451522207 Root 38 not converged, maximum delta is 0.000001440077087 Root 39 not converged, maximum delta is 0.000025331812689 Root 40 not converged, maximum delta is 0.000002266227349 Root 41 not converged, maximum delta is 0.000002694395179 Root 42 not converged, maximum delta is 0.000003297895681 Root 43 not converged, maximum delta is 0.000011434028915 Root 44 not converged, maximum delta is 0.000011794044409 Root 45 not converged, maximum delta is 0.000003481403162 Root 46 not converged, maximum delta is 0.000001048395084 Root 47 not converged, maximum delta is 0.000001096460282 Root 48 not converged, maximum delta is 0.000001049097516 Root 49 not converged, maximum delta is 0.000001151506625 Root 50 not converged, maximum delta is 0.000001089510303 Root 51 not converged, maximum delta is 0.000001148331613 Root 52 not converged, maximum delta is 0.000001050720607 Root 53 not converged, maximum delta is 0.000001097936540 Root 54 not converged, maximum delta is 0.000001102603452 Root 55 not converged, maximum delta is 0.000001036042602 Root 56 not converged, maximum delta is 0.000001039612170 Root 57 not converged, maximum delta is 0.000001067558857 Root 58 not converged, maximum delta is 0.000002893369259 Root 59 not converged, maximum delta is 0.000002473357569 Root 60 not converged, maximum delta is 0.000001075593948 Root 61 not converged, maximum delta is 0.000001032467200 Root 62 not converged, maximum delta is 0.000001030022077 Root 63 not converged, maximum delta is 0.000001171639897 Root 64 not converged, maximum delta is 0.000001039851801 Root 65 not converged, maximum delta is 0.000001112732565 Root 66 not converged, maximum delta is 0.000001087338009 Root 67 not converged, maximum delta is 0.000001149798997 Root 68 not converged, maximum delta is 0.000001752708253 Root 69 not converged, maximum delta is 0.000002322092419 Root 70 not converged, maximum delta is 0.000001079909817 Root 71 not converged, maximum delta is 0.000001068834932 Root 72 not converged, maximum delta is 0.000001274961809 Root 73 not converged, maximum delta is 0.000001049201477 Root 74 not converged, maximum delta is 0.000001428034837 Root 75 not converged, maximum delta is 0.000001821073412 Root 76 not converged, maximum delta is 0.000001273055455 Root 77 not converged, maximum delta is 0.000001042700625 Root 78 not converged, maximum delta is 0.000001416316598 Root 79 not converged, maximum delta is 0.000001028132536 Root 80 not converged, maximum delta is 0.000002912702109 Root 81 not converged, maximum delta is 0.000001157839005 Root 82 not converged, maximum delta is 0.000002618268079 Root 83 not converged, maximum delta is 0.000009270953018 Root 84 not converged, maximum delta is 0.000001216741776 Root 85 not converged, maximum delta is 0.000001247296947 Root 86 not converged, maximum delta is 0.000001546079109 Root 87 not converged, maximum delta is 0.000001946866349 Root 88 not converged, maximum delta is 0.000001125367795 Root 89 not converged, maximum delta is 0.000001883845593 Root 90 not converged, maximum delta is 0.000002305077904 Root 91 not converged, maximum delta is 0.000003880417606 Root 92 not converged, maximum delta is 0.000017507090855 Root 93 not converged, maximum delta is 0.000002060497404 Root 94 not converged, maximum delta is 0.000006647426780 Root 95 not converged, maximum delta is 0.000001038179809 Root 96 not converged, maximum delta is 0.000001042285496 Root 97 not converged, maximum delta is 0.000001046913211 Root 98 not converged, maximum delta is 0.000001053832115 Root 99 not converged, maximum delta is 0.000001247941691 Root 100 not converged, maximum delta is 0.000003492383998 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036783464 Change is -0.000000159558318 Root 2 : 0.879666641712711 Change is -0.000000167045257 Root 3 : 1.262067395620220 Change is -0.000000153593322 Root 4 : 1.278512339197842 Change is -0.000000145238314 Root 5 : 1.569823466204542 Change is -0.000000159763951 Root 6 : 2.397375241580333 Change is -0.000000157769846 Root 7 : 2.403170649051314 Change is -0.000000141007375 Root 8 : 2.459710147689955 Change is -0.000000150285230 Root 9 : 2.608493175443467 Change is -0.000000163490164 Root 10 : 2.623556267759187 Change is -0.000000166762829 Root 11 : 2.633418801381072 Change is -0.000000143979259 Root 12 : 2.633927845730484 Change is -0.000000133762385 Root 13 : 2.637215966498363 Change is -0.000000145786461 Root 14 : 2.958271942002682 Change is -0.000000141897478 Root 15 : 2.960623558353353 Change is -0.000000139713129 Root 16 : 3.073883791648900 Change is -0.000000156667532 Root 17 : 3.251797783508282 Change is -0.000000127673229 Root 18 : 3.252149562163388 Change is -0.000000134396097 Root 19 : 3.255018631633586 Change is -0.000000129635577 Root 20 : 3.273130179762678 Change is -0.000000158590317 Root 21 : 3.438756965405837 Change is -0.000000152670123 Root 22 : 3.589299492193967 Change is -0.000000143508795 Root 23 : 3.681235207132723 Change is -0.000000156841278 Root 24 : 3.710340585547314 Change is -0.000000152982139 Root 25 : 3.721139931000412 Change is -0.000000146154249 Root 26 : 3.766371688350467 Change is -0.000000148890208 Root 27 : 3.871945556771524 Change is -0.000000159564907 Root 28 : 4.032223870621051 Change is -0.000000148920928 Root 29 : 4.034585342591872 Change is -0.000000139509050 Root 30 : 4.070860265425816 Change is -0.000000148747267 Root 31 : 4.128345308368928 Change is -0.000000146373488 Root 32 : 4.232456783028560 Change is -0.000000165084876 Root 33 : 4.248704942354693 Change is -0.000000156937547 Root 34 : 4.263755327004914 Change is -0.000000139813805 Root 35 : 4.267283000318746 Change is -0.000000140300735 Root 36 : 4.289231551097437 Change is -0.000000156576423 Root 37 : 4.405490773157627 Change is -0.000000175917776 Root 38 : 4.410872264145980 Change is -0.000000165573365 Root 39 : 4.445526431958943 Change is -0.000000130355918 Root 40 : 4.452597458600557 Change is -0.000000132138516 Root 41 : 4.458655852363362 Change is -0.000000116429606 Root 42 : 4.460080491007099 Change is -0.000000161655445 Root 43 : 4.583445369678979 Change is -0.000000137394847 Root 44 : 4.584109276709288 Change is -0.000000128306884 Root 45 : 4.585808618871232 Change is -0.000000112720146 Root 46 : 4.665285004125074 Change is -0.000000146185642 Root 47 : 4.709828455847446 Change is -0.000000154175237 Root 48 : 4.740061714576228 Change is -0.000000162678243 Root 49 : 4.748756711730076 Change is -0.000000147743530 Root 50 : 4.753079741545269 Change is -0.000000152775280 Root 51 : 4.757651994234265 Change is -0.000000159107732 Root 52 : 4.769405186458909 Change is -0.000000148832462 Root 53 : 4.879728778221726 Change is -0.000000128916413 Root 54 : 4.902335538187888 Change is -0.000000149914298 Root 55 : 4.911685567560190 Change is -0.000000146496984 Root 56 : 4.934773813868269 Change is -0.000000161923805 Root 57 : 4.963679596496567 Change is -0.000000155686989 Root 58 : 5.013685935015074 Change is -0.000000143391812 Root 59 : 5.017720538298271 Change is -0.000000147760124 Root 60 : 5.027910550400360 Change is -0.000000156661449 Root 61 : 5.062451436315651 Change is -0.000000146106072 Root 62 : 5.068581365274332 Change is -0.000000141747430 Root 63 : 5.076537217663908 Change is -0.000000157771661 Root 64 : 5.189708357072127 Change is -0.000000152061016 Root 65 : 5.233433757444536 Change is -0.000000145471612 Root 66 : 5.263467944699870 Change is -0.000000142568437 Root 67 : 5.282734393764152 Change is -0.000000139745977 Root 68 : 5.325664036369126 Change is -0.000000148458427 Root 69 : 5.342385716124064 Change is -0.000000152599147 Root 70 : 5.483523703305641 Change is -0.000000168096682 Root 71 : 5.497186053676676 Change is -0.000000161508912 Root 72 : 5.532203214544120 Change is -0.000000152100954 Root 73 : 5.620806990820046 Change is -0.000000147045049 Root 74 : 5.638023644929332 Change is -0.000000151902271 Root 75 : 5.638830712077358 Change is -0.000000167225811 Root 76 : 5.667133682930617 Change is -0.000000146666665 Root 77 : 5.673955398135747 Change is -0.000000166299512 Root 78 : 5.739325519351569 Change is -0.000000162722798 Root 79 : 5.751893482180050 Change is -0.000000158447605 Root 80 : 5.763152293445277 Change is -0.000000167240148 Root 81 : 5.785709452788507 Change is -0.000000151637938 Root 82 : 5.790985492360898 Change is -0.000000145131443 Root 83 : 5.877651010308729 Change is -0.000000135126248 Root 84 : 5.890179045515457 Change is -0.000000147875969 Root 85 : 5.942656796900227 Change is -0.000000165186285 Root 86 : 5.950936219089662 Change is -0.000000159239932 Root 87 : 6.024200952674295 Change is -0.000000146591215 Root 88 : 6.025133619288528 Change is -0.000000127689509 Root 89 : 6.033354977037082 Change is -0.000000146288989 Root 90 : 6.065643354412476 Change is -0.000000151122996 Root 91 : 6.071852351284536 Change is -0.000000156634287 Root 92 : 6.107183985749956 Change is -0.000000064828759 Root 93 : 6.127041536243397 Change is -0.000000132498296 Root 94 : 6.130417191948379 Change is -0.000000137959146 Root 95 : 6.157081603690533 Change is -0.000000139380802 Root 96 : 6.159465483271967 Change is -0.000000142060965 Root 97 : 6.199331619289098 Change is -0.000000152305690 Root 98 : 6.219584310018286 Change is -0.000000143002937 Root 99 : 6.278337794255979 Change is -0.000000153532542 Root 100 : 6.297193663722510 Change is -0.000000128684344 Iteration 3 Dimension 310 NMult 9832 Root 1 not converged, maximum delta is 0.000001064382770 Root 2 not converged, maximum delta is 0.000001060479929 Root 3 not converged, maximum delta is 0.000001036114950 Root 4 not converged, maximum delta is 0.000001058301278 Root 5 not converged, maximum delta is 0.000001068021272 Root 6 not converged, maximum delta is 0.000001076990779 Root 7 not converged, maximum delta is 0.000001026203178 Root 8 not converged, maximum delta is 0.000001080988350 Root 9 not converged, maximum delta is 0.000001051991446 Root 10 not converged, maximum delta is 0.000001034407820 Root 11 not converged, maximum delta is 0.000001025441526 Root 12 not converged, maximum delta is 0.000001036917014 Root 13 not converged, maximum delta is 0.000001031040949 Root 14 not converged, maximum delta is 0.000001034066733 Root 15 not converged, maximum delta is 0.000001035264401 Root 16 not converged, maximum delta is 0.000001044733555 Root 17 not converged, maximum delta is 0.000001029094571 Root 18 not converged, maximum delta is 0.000001032222405 Root 19 not converged, maximum delta is 0.000001025669867 Root 20 not converged, maximum delta is 0.000001026849361 Root 21 not converged, maximum delta is 0.000001031145390 Root 22 not converged, maximum delta is 0.000001074911977 Root 23 not converged, maximum delta is 0.000001056187838 Root 24 not converged, maximum delta is 0.000001034284450 Root 25 not converged, maximum delta is 0.000001053829594 Root 26 not converged, maximum delta is 0.000001033531330 Root 27 not converged, maximum delta is 0.000001050124596 Root 28 not converged, maximum delta is 0.000001039144317 Root 29 not converged, maximum delta is 0.000001077885001 Root 30 not converged, maximum delta is 0.000001058732317 Root 31 not converged, maximum delta is 0.000001074435928 Root 32 not converged, maximum delta is 0.000001067955533 Root 33 not converged, maximum delta is 0.000001033498831 Root 34 not converged, maximum delta is 0.000001023411347 Root 35 not converged, maximum delta is 0.000001043646402 Root 36 not converged, maximum delta is 0.000001026283464 Root 37 not converged, maximum delta is 0.000001063212491 Root 38 not converged, maximum delta is 0.000001036138469 Root 39 not converged, maximum delta is 0.000025191985407 Root 40 not converged, maximum delta is 0.000001331160317 Root 41 not converged, maximum delta is 0.000001027155342 Root 42 not converged, maximum delta is 0.000001151138010 Root 43 not converged, maximum delta is 0.000001022656471 Root 44 not converged, maximum delta is 0.000001026275911 Root 45 not converged, maximum delta is 0.000001030297147 Root 46 not converged, maximum delta is 0.000001037336119 Root 47 not converged, maximum delta is 0.000001060846203 Root 48 not converged, maximum delta is 0.000001034116491 Root 49 not converged, maximum delta is 0.000001041179933 Root 50 not converged, maximum delta is 0.000001088162997 Root 51 not converged, maximum delta is 0.000001083478343 Root 52 not converged, maximum delta is 0.000001047837917 Root 53 not converged, maximum delta is 0.000001042570151 Root 54 not converged, maximum delta is 0.000001098191832 Root 55 not converged, maximum delta is 0.000001036040626 Root 56 not converged, maximum delta is 0.000001039611265 Root 57 not converged, maximum delta is 0.000001057593875 Root 58 not converged, maximum delta is 0.000001035720668 Root 59 not converged, maximum delta is 0.000001059779938 Root 60 not converged, maximum delta is 0.000001044416741 Root 61 not converged, maximum delta is 0.000001032803244 Root 62 not converged, maximum delta is 0.000001030020113 Root 63 not converged, maximum delta is 0.000001041093392 Root 64 not converged, maximum delta is 0.000001040518289 Root 65 not converged, maximum delta is 0.000001053374063 Root 66 not converged, maximum delta is 0.000001047325127 Root 67 not converged, maximum delta is 0.000001136888944 Root 68 not converged, maximum delta is 0.000001561390434 Root 69 not converged, maximum delta is 0.000002879896179 Root 70 not converged, maximum delta is 0.000001051899326 Root 71 not converged, maximum delta is 0.000001067634834 Root 72 not converged, maximum delta is 0.000002055102113 Root 73 not converged, maximum delta is 0.000001038829513 Root 74 not converged, maximum delta is 0.000001089099866 Root 75 not converged, maximum delta is 0.000001071507969 Root 76 not converged, maximum delta is 0.000001092587673 Root 77 not converged, maximum delta is 0.000001043451410 Root 78 not converged, maximum delta is 0.000001130312468 Root 79 not converged, maximum delta is 0.000001028810082 Root 80 not converged, maximum delta is 0.000002607262677 Root 81 not converged, maximum delta is 0.000001034216012 Root 82 not converged, maximum delta is 0.000002601530810 Root 83 not converged, maximum delta is 0.000009526163494 Root 84 not converged, maximum delta is 0.000001044272476 Root 85 not converged, maximum delta is 0.000001282407844 Root 86 not converged, maximum delta is 0.000002077761147 Root 87 not converged, maximum delta is 0.000001578954743 Root 88 not converged, maximum delta is 0.000001618483822 Root 89 not converged, maximum delta is 0.000002074060412 Root 90 not converged, maximum delta is 0.000002309548321 Root 91 not converged, maximum delta is 0.000003888733210 Root 92 not converged, maximum delta is 0.000018868972830 Root 93 not converged, maximum delta is 0.000003082087219 Root 94 not converged, maximum delta is 0.000005731669178 Root 95 not converged, maximum delta is 0.000001038615227 Root 96 not converged, maximum delta is 0.000001027819973 Root 97 not converged, maximum delta is 0.000001043926439 Root 98 not converged, maximum delta is 0.000001046856351 Root 99 not converged, maximum delta is 0.000001170795758 Root 100 not converged, maximum delta is 0.000002556019025 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448012 Change is -0.000000000335452 Root 2 : 0.879666641319992 Change is -0.000000000392719 Root 3 : 1.262067395232621 Change is -0.000000000387598 Root 4 : 1.278512338777846 Change is -0.000000000419996 Root 5 : 1.569823465771666 Change is -0.000000000432876 Root 6 : 2.397375241227425 Change is -0.000000000352909 Root 7 : 2.403170648703189 Change is -0.000000000348125 Root 8 : 2.459710147119039 Change is -0.000000000570915 Root 9 : 2.608493175113721 Change is -0.000000000329746 Root 10 : 2.623556267397045 Change is -0.000000000362142 Root 11 : 2.633418801112903 Change is -0.000000000268169 Root 12 : 2.633927845508927 Change is -0.000000000221557 Root 13 : 2.637215966233464 Change is -0.000000000264900 Root 14 : 2.958271941747297 Change is -0.000000000255385 Root 15 : 2.960623558015929 Change is -0.000000000337424 Root 16 : 3.073883791279127 Change is -0.000000000369773 Root 17 : 3.251797783353438 Change is -0.000000000154844 Root 18 : 3.252149561938034 Change is -0.000000000225354 Root 19 : 3.255018631376751 Change is -0.000000000256835 Root 20 : 3.273130179432425 Change is -0.000000000330254 Root 21 : 3.438756965093333 Change is -0.000000000312503 Root 22 : 3.589299491630818 Change is -0.000000000563149 Root 23 : 3.681235206665370 Change is -0.000000000467354 Root 24 : 3.710340585104181 Change is -0.000000000443133 Root 25 : 3.721139930649526 Change is -0.000000000350885 Root 26 : 3.766371687928760 Change is -0.000000000421707 Root 27 : 3.871945556384754 Change is -0.000000000386770 Root 28 : 4.032223870295664 Change is -0.000000000325387 Root 29 : 4.034585342288156 Change is -0.000000000303716 Root 30 : 4.070860264933371 Change is -0.000000000492445 Root 31 : 4.128345307895750 Change is -0.000000000473178 Root 32 : 4.232456782731755 Change is -0.000000000296806 Root 33 : 4.248704942011229 Change is -0.000000000343464 Root 34 : 4.263755326776379 Change is -0.000000000228536 Root 35 : 4.267283000065026 Change is -0.000000000253719 Root 36 : 4.289231550740320 Change is -0.000000000357117 Root 37 : 4.405490772660200 Change is -0.000000000497427 Root 38 : 4.410872263780364 Change is -0.000000000365616 Root 39 : 4.445526417534045 Change is -0.000000014424898 Root 40 : 4.452597458533329 Change is -0.000000000067228 Root 41 : 4.458655852165237 Change is -0.000000000198125 Root 42 : 4.460080490571801 Change is -0.000000000435298 Root 43 : 4.583445369508473 Change is -0.000000000170506 Root 44 : 4.584109276518666 Change is -0.000000000190623 Root 45 : 4.585808618693035 Change is -0.000000000178197 Root 46 : 4.665285003714795 Change is -0.000000000410279 Root 47 : 4.709828455441215 Change is -0.000000000406231 Root 48 : 4.740061714202473 Change is -0.000000000373755 Root 49 : 4.748756711354543 Change is -0.000000000375533 Root 50 : 4.753079741139629 Change is -0.000000000405640 Root 51 : 4.757651993885053 Change is -0.000000000349212 Root 52 : 4.769405186023930 Change is -0.000000000434977 Root 53 : 4.879728777673837 Change is -0.000000000547890 Root 54 : 4.902335537559559 Change is -0.000000000628328 Root 55 : 4.911685567191542 Change is -0.000000000368648 Root 56 : 4.934773813437244 Change is -0.000000000431025 Root 57 : 4.963679596083701 Change is -0.000000000412865 Root 58 : 5.013685934637362 Change is -0.000000000377712 Root 59 : 5.017720537907999 Change is -0.000000000390272 Root 60 : 5.027910550047078 Change is -0.000000000353283 Root 61 : 5.062451436033404 Change is -0.000000000282247 Root 62 : 5.068581364986071 Change is -0.000000000288261 Root 63 : 5.076537217262602 Change is -0.000000000401307 Root 64 : 5.189708356708363 Change is -0.000000000363764 Root 65 : 5.233433756879293 Change is -0.000000000565243 Root 66 : 5.263467944285121 Change is -0.000000000414748 Root 67 : 5.282734393299056 Change is -0.000000000465095 Root 68 : 5.325664035968842 Change is -0.000000000400284 Root 69 : 5.342385715695152 Change is -0.000000000428913 Root 70 : 5.483523702879525 Change is -0.000000000426117 Root 71 : 5.497186053173346 Change is -0.000000000503330 Root 72 : 5.532203214161144 Change is -0.000000000382977 Root 73 : 5.620806990494338 Change is -0.000000000325708 Root 74 : 5.638023644608600 Change is -0.000000000320732 Root 75 : 5.638830711580400 Change is -0.000000000496959 Root 76 : 5.667133682496498 Change is -0.000000000434119 Root 77 : 5.673955397749727 Change is -0.000000000386020 Root 78 : 5.739325518571365 Change is -0.000000000780204 Root 79 : 5.751893481826633 Change is -0.000000000353417 Root 80 : 5.763152290980045 Change is -0.000000002465231 Root 81 : 5.785709452249137 Change is -0.000000000539371 Root 82 : 5.790985490773866 Change is -0.000000001587033 Root 83 : 5.877650989651951 Change is -0.000000020656778 Root 84 : 5.890179045212942 Change is -0.000000000302516 Root 85 : 5.942656796386428 Change is -0.000000000513799 Root 86 : 5.950936218883737 Change is -0.000000000205925 Root 87 : 6.024200952202340 Change is -0.000000000471956 Root 88 : 6.025133619046174 Change is -0.000000000242355 Root 89 : 6.033354976683752 Change is -0.000000000353330 Root 90 : 6.065643353846520 Change is -0.000000000565957 Root 91 : 6.071852350526659 Change is -0.000000000757877 Root 92 : 6.107183890417440 Change is -0.000000095332516 Root 93 : 6.127041535989739 Change is -0.000000000253657 Root 94 : 6.130417191319610 Change is -0.000000000628769 Root 95 : 6.157081603408484 Change is -0.000000000282049 Root 96 : 6.159465482998371 Change is -0.000000000273596 Root 97 : 6.199331618942491 Change is -0.000000000346607 Root 98 : 6.219584309730687 Change is -0.000000000287599 Root 99 : 6.278337794189697 Change is -0.000000000066282 Root 100 : 6.297193663539439 Change is -0.000000000183072 Iteration 4 Dimension 410 NMult 9932 Root 1 not converged, maximum delta is 0.000001007100187 Root 2 not converged, maximum delta is 0.000001008059664 Root 3 not converged, maximum delta is 0.000001010184461 Root 4 not converged, maximum delta is 0.000001033090547 Root 5 not converged, maximum delta is 0.000001016872799 Root 6 not converged, maximum delta is 0.000001005472007 Root 7 not converged, maximum delta is 0.000001021647936 Root 8 not converged, maximum delta is 0.000001028963341 Root 9 not converged, maximum delta is 0.000001016958892 Root 10 not converged, maximum delta is 0.000001000360410 Root 11 not converged, maximum delta is 0.000001000662818 Root 12 not converged, maximum delta is 0.000001000248980 Root 13 not converged, maximum delta is 0.000001001454735 Root 14 not converged, maximum delta is 0.000001005750603 Root 15 not converged, maximum delta is 0.000001010389226 Root 16 not converged, maximum delta is 0.000001008449682 Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001004441052 Root 20 not converged, maximum delta is 0.000001006683662 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001013951713 Root 23 not converged, maximum delta is 0.000001009463721 Root 24 not converged, maximum delta is 0.000001011437945 Root 25 not converged, maximum delta is 0.000001009298331 Root 26 not converged, maximum delta is 0.000001007505261 Root 27 not converged, maximum delta is 0.000001007562882 Root 28 not converged, maximum delta is 0.000001010872015 Root 29 not converged, maximum delta is 0.000001013780404 Root 30 not converged, maximum delta is 0.000001007776909 Root 31 not converged, maximum delta is 0.000001001449853 Root 32 not converged, maximum delta is 0.000001619536410 Root 33 not converged, maximum delta is 0.000001031358479 Root 34 not converged, maximum delta is 0.000001002592786 Root 35 not converged, maximum delta is 0.000001009632340 Root 36 not converged, maximum delta is 0.000001005185899 Root 37 not converged, maximum delta is 0.000001010474872 Root 38 not converged, maximum delta is 0.000001005441225 Root 39 not converged, maximum delta is 0.000001032414600 Root 40 not converged, maximum delta is 0.000001020997066 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001013648531 Root 43 not converged, maximum delta is 0.000001008603077 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001016692394 Root 46 not converged, maximum delta is 0.000001020243698 Root 47 not converged, maximum delta is 0.000001022408685 Root 48 not converged, maximum delta is 0.000001021686027 Root 49 not converged, maximum delta is 0.000001019139384 Root 50 not converged, maximum delta is 0.000001000937405 Root 51 not converged, maximum delta is 0.000001019431042 Root 52 not converged, maximum delta is 0.000001011291870 Root 53 not converged, maximum delta is 0.000001063747123 Root 54 not converged, maximum delta is 0.000001028412886 Root 55 has converged. Root 56 not converged, maximum delta is 0.000001013883947 Root 57 not converged, maximum delta is 0.000001016442457 Root 58 not converged, maximum delta is 0.000001011816779 Root 59 not converged, maximum delta is 0.000001002935424 Root 60 has converged. Root 61 not converged, maximum delta is 0.000001010163156 Root 62 not converged, maximum delta is 0.000001005173981 Root 63 not converged, maximum delta is 0.000001013798637 Root 64 not converged, maximum delta is 0.000001019117006 Root 65 not converged, maximum delta is 0.000001029813738 Root 66 not converged, maximum delta is 0.000001013483359 Root 67 not converged, maximum delta is 0.000001012123429 Root 68 not converged, maximum delta is 0.000001036187579 Root 69 not converged, maximum delta is 0.000001206386569 Root 70 not converged, maximum delta is 0.000001005080904 Root 71 not converged, maximum delta is 0.000001015921094 Root 72 not converged, maximum delta is 0.000001134329110 Root 73 not converged, maximum delta is 0.000001028995017 Root 74 not converged, maximum delta is 0.000001035503067 Root 75 not converged, maximum delta is 0.000001035575938 Root 76 not converged, maximum delta is 0.000001009509513 Root 77 not converged, maximum delta is 0.000001013769100 Root 78 not converged, maximum delta is 0.000001015425470 Root 79 not converged, maximum delta is 0.000001009797456 Root 80 not converged, maximum delta is 0.000001036421419 Root 81 not converged, maximum delta is 0.000001004914714 Root 82 not converged, maximum delta is 0.000001023235218 Root 83 not converged, maximum delta is 0.000001021552262 Root 84 not converged, maximum delta is 0.000001002704510 Root 85 not converged, maximum delta is 0.000001277409136 Root 86 not converged, maximum delta is 0.000003313146021 Root 87 not converged, maximum delta is 0.000001093039136 Root 88 not converged, maximum delta is 0.000001000455814 Root 89 not converged, maximum delta is 0.000001017713102 Root 90 not converged, maximum delta is 0.000001026602879 Root 91 not converged, maximum delta is 0.000001151132548 Root 92 not converged, maximum delta is 0.000001020316272 Root 93 not converged, maximum delta is 0.000001060155665 Root 94 not converged, maximum delta is 0.000001053230848 Root 95 not converged, maximum delta is 0.000001012444732 Root 96 not converged, maximum delta is 0.000001001280171 Root 97 not converged, maximum delta is 0.000001021747658 Root 98 not converged, maximum delta is 0.000001014509943 Root 99 not converged, maximum delta is 0.000001050607601 Root 100 not converged, maximum delta is 0.000001050154462 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440579 Change is -0.000000000007433 Root 2 : 0.879666641308892 Change is -0.000000000011100 Root 3 : 1.262067395222477 Change is -0.000000000010145 Root 4 : 1.278512338764946 Change is -0.000000000012899 Root 5 : 1.569823465761217 Change is -0.000000000010448 Root 6 : 2.397375241218268 Change is -0.000000000009156 Root 7 : 2.403170648691681 Change is -0.000000000011508 Root 8 : 2.459710147100268 Change is -0.000000000018772 Root 9 : 2.608493175103941 Change is -0.000000000009780 Root 10 : 2.623556267387010 Change is -0.000000000010035 Root 11 : 2.633418801105318 Change is -0.000000000007584 Root 12 : 2.633927845502299 Change is -0.000000000006628 Root 13 : 2.637215966224947 Change is -0.000000000008517 Root 14 : 2.958271941739922 Change is -0.000000000007374 Root 15 : 2.960623558002765 Change is -0.000000000013164 Root 16 : 3.073883791267125 Change is -0.000000000012001 Root 17 : 3.251797783349009 Change is -0.000000000004429 Root 18 : 3.252149561932492 Change is -0.000000000005542 Root 19 : 3.255018631370360 Change is -0.000000000006391 Root 20 : 3.273130179422417 Change is -0.000000000010008 Root 21 : 3.438756965083621 Change is -0.000000000009712 Root 22 : 3.589299491605362 Change is -0.000000000025456 Root 23 : 3.681235206650285 Change is -0.000000000015084 Root 24 : 3.710340585090860 Change is -0.000000000013321 Root 25 : 3.721139930639168 Change is -0.000000000010358 Root 26 : 3.766371687914586 Change is -0.000000000014174 Root 27 : 3.871945556371348 Change is -0.000000000013407 Root 28 : 4.032223870284851 Change is -0.000000000010813 Root 29 : 4.034585342275926 Change is -0.000000000012230 Root 30 : 4.070860264914017 Change is -0.000000000019354 Root 31 : 4.128345307870151 Change is -0.000000000025598 Root 32 : 4.232456782532133 Change is -0.000000000199622 Root 33 : 4.248704941956770 Change is -0.000000000054460 Root 34 : 4.263755326764716 Change is -0.000000000011663 Root 35 : 4.267283000054833 Change is -0.000000000010193 Root 36 : 4.289231550727104 Change is -0.000000000013216 Root 37 : 4.405490772643974 Change is -0.000000000016226 Root 38 : 4.410872263768479 Change is -0.000000000011886 Root 39 : 4.445526417307643 Change is -0.000000000226403 Root 40 : 4.452597458343510 Change is -0.000000000189818 Root 41 : 4.458655852157390 Change is -0.000000000007846 Root 42 : 4.460080490557578 Change is -0.000000000014223 Root 43 : 4.583445369503291 Change is -0.000000000005182 Root 44 : 4.584109276512158 Change is -0.000000000006507 Root 45 : 4.585808618686550 Change is -0.000000000006485 Root 46 : 4.665285003698513 Change is -0.000000000016282 Root 47 : 4.709828455427029 Change is -0.000000000014186 Root 48 : 4.740061714188705 Change is -0.000000000013768 Root 49 : 4.748756711337748 Change is -0.000000000016796 Root 50 : 4.753079741125056 Change is -0.000000000014573 Root 51 : 4.757651993870400 Change is -0.000000000014653 Root 52 : 4.769405186005121 Change is -0.000000000018809 Root 53 : 4.879728777644592 Change is -0.000000000029244 Root 54 : 4.902335537529055 Change is -0.000000000030505 Root 55 : 4.911685567177712 Change is -0.000000000013830 Root 56 : 4.934773813420652 Change is -0.000000000016592 Root 57 : 4.963679596065663 Change is -0.000000000018039 Root 58 : 5.013685934620070 Change is -0.000000000017292 Root 59 : 5.017720537892655 Change is -0.000000000015344 Root 60 : 5.027910550034503 Change is -0.000000000012574 Root 61 : 5.062451436022704 Change is -0.000000000010701 Root 62 : 5.068581364975862 Change is -0.000000000010209 Root 63 : 5.076537217247497 Change is -0.000000000015104 Root 64 : 5.189708356694152 Change is -0.000000000014211 Root 65 : 5.233433756855428 Change is -0.000000000023866 Root 66 : 5.263467944268718 Change is -0.000000000016403 Root 67 : 5.282734393279315 Change is -0.000000000019740 Root 68 : 5.325664035936691 Change is -0.000000000032152 Root 69 : 5.342385715618157 Change is -0.000000000076995 Root 70 : 5.483523702860145 Change is -0.000000000019379 Root 71 : 5.497186053151875 Change is -0.000000000021471 Root 72 : 5.532203214118719 Change is -0.000000000042424 Root 73 : 5.620806990480845 Change is -0.000000000013493 Root 74 : 5.638023644594951 Change is -0.000000000013648 Root 75 : 5.638830711551151 Change is -0.000000000029249 Root 76 : 5.667133682472443 Change is -0.000000000024055 Root 77 : 5.673955397734826 Change is -0.000000000014901 Root 78 : 5.739325518534208 Change is -0.000000000037158 Root 79 : 5.751893481808474 Change is -0.000000000018159 Root 80 : 5.763152290847473 Change is -0.000000000132572 Root 81 : 5.785709452211882 Change is -0.000000000037254 Root 82 : 5.790985490550222 Change is -0.000000000223644 Root 83 : 5.877650989567354 Change is -0.000000000084597 Root 84 : 5.890179045200645 Change is -0.000000000012297 Root 85 : 5.942656796343023 Change is -0.000000000043405 Root 86 : 5.950936218628514 Change is -0.000000000255223 Root 87 : 6.024200952137723 Change is -0.000000000064617 Root 88 : 6.025133619012350 Change is -0.000000000033824 Root 89 : 6.033354976625402 Change is -0.000000000058350 Root 90 : 6.065643353657331 Change is -0.000000000189188 Root 91 : 6.071852350221699 Change is -0.000000000304960 Root 92 : 6.107183890303294 Change is -0.000000000114147 Root 93 : 6.127041535834352 Change is -0.000000000155387 Root 94 : 6.130417190962136 Change is -0.000000000357474 Root 95 : 6.157081603397705 Change is -0.000000000010779 Root 96 : 6.159465482983390 Change is -0.000000000014981 Root 97 : 6.199331618925366 Change is -0.000000000017125 Root 98 : 6.219584309717036 Change is -0.000000000013651 Root 99 : 6.278337794115278 Change is -0.000000000074419 Root 100 : 6.297193663285735 Change is -0.000000000253703 Iteration 5 Dimension 503 NMult 10025 Root 1 not converged, maximum delta is 0.000001006766367 Root 2 not converged, maximum delta is 0.000001004475832 Root 3 not converged, maximum delta is 0.000001003033334 Root 4 not converged, maximum delta is 0.000001000428223 Root 5 not converged, maximum delta is 0.000001011959458 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000223687 Root 9 not converged, maximum delta is 0.000001000396085 Root 10 not converged, maximum delta is 0.000001000306351 Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.000001005500882 Root 14 not converged, maximum delta is 0.000001000369092 Root 15 not converged, maximum delta is 0.000001000436373 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001009865112 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001006914801 Root 23 not converged, maximum delta is 0.000001011307840 Root 24 not converged, maximum delta is 0.000001000339966 Root 25 not converged, maximum delta is 0.000001001602710 Root 26 not converged, maximum delta is 0.000001011236256 Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001006012446 Root 30 not converged, maximum delta is 0.000001001905484 Root 31 not converged, maximum delta is 0.000001004674705 Root 32 not converged, maximum delta is 0.000001026345787 Root 33 not converged, maximum delta is 0.000001008944698 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001009917666 Root 41 not converged, maximum delta is 0.000001001671328 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000082020 Root 46 not converged, maximum delta is 0.000001009363710 Root 47 not converged, maximum delta is 0.000001005242959 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001004919304 Root 50 not converged, maximum delta is 0.000001001624823 Root 51 not converged, maximum delta is 0.000001006858924 Root 52 not converged, maximum delta is 0.000001000174131 Root 53 not converged, maximum delta is 0.000001001149917 Root 54 not converged, maximum delta is 0.000001001189933 Root 55 has converged. Root 56 has converged. Root 57 not converged, maximum delta is 0.000001012674108 Root 58 not converged, maximum delta is 0.000001000663646 Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001006181635 Root 63 not converged, maximum delta is 0.000001000416222 Root 64 not converged, maximum delta is 0.000001000285051 Root 65 not converged, maximum delta is 0.000001000539967 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001000461635 Root 68 not converged, maximum delta is 0.000001007338324 Root 69 not converged, maximum delta is 0.000001011490890 Root 70 not converged, maximum delta is 0.000001012892144 Root 71 not converged, maximum delta is 0.000001001216041 Root 72 not converged, maximum delta is 0.000001000928800 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000896848 Root 76 not converged, maximum delta is 0.000001000352877 Root 77 not converged, maximum delta is 0.000001000193184 Root 78 not converged, maximum delta is 0.000001000267831 Root 79 not converged, maximum delta is 0.000001000079767 Root 80 not converged, maximum delta is 0.000001010183456 Root 81 not converged, maximum delta is 0.000001000730900 Root 82 not converged, maximum delta is 0.000001000337954 Root 83 not converged, maximum delta is 0.000001013722993 Root 84 not converged, maximum delta is 0.000001007076750 Root 85 not converged, maximum delta is 0.000001001146399 Root 86 not converged, maximum delta is 0.000001007980384 Root 87 not converged, maximum delta is 0.000001001993126 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001006479764 Root 90 not converged, maximum delta is 0.000001055255531 Root 91 not converged, maximum delta is 0.000001008962849 Root 92 not converged, maximum delta is 0.000001019656917 Root 93 not converged, maximum delta is 0.000001014114409 Root 94 not converged, maximum delta is 0.000001008304707 Root 95 not converged, maximum delta is 0.000001000090275 Root 96 not converged, maximum delta is 0.000001000213988 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001016986695 Root 100 not converged, maximum delta is 0.000001010304267 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439149 Change is -0.000000000001430 Root 2 : 0.879666641306918 Change is -0.000000000001974 Root 3 : 1.262067395220287 Change is -0.000000000002190 Root 4 : 1.278512338762877 Change is -0.000000000002070 Root 5 : 1.569823465759133 Change is -0.000000000002084 Root 6 : 2.397375241215993 Change is -0.000000000002274 Root 7 : 2.403170648689567 Change is -0.000000000002114 Root 8 : 2.459710147097319 Change is -0.000000000002949 Root 9 : 2.608493175102481 Change is -0.000000000001460 Root 10 : 2.623556267385407 Change is -0.000000000001602 Root 11 : 2.633418801104241 Change is -0.000000000001077 Root 12 : 2.633927845501134 Change is -0.000000000001165 Root 13 : 2.637215966223528 Change is -0.000000000001419 Root 14 : 2.958271941738859 Change is -0.000000000001063 Root 15 : 2.960623558000929 Change is -0.000000000001837 Root 16 : 3.073883791264857 Change is -0.000000000002268 Root 17 : 3.251797783348686 Change is -0.000000000000324 Root 18 : 3.252149561932323 Change is -0.000000000000169 Root 19 : 3.255018631369207 Change is -0.000000000001153 Root 20 : 3.273130179420378 Change is -0.000000000002039 Root 21 : 3.438756965083247 Change is -0.000000000000375 Root 22 : 3.589299491601087 Change is -0.000000000004275 Root 23 : 3.681235206647146 Change is -0.000000000003140 Root 24 : 3.710340585088540 Change is -0.000000000002320 Root 25 : 3.721139930637501 Change is -0.000000000001667 Root 26 : 3.766371687911930 Change is -0.000000000002656 Root 27 : 3.871945556368611 Change is -0.000000000002736 Root 28 : 4.032223870283106 Change is -0.000000000001745 Root 29 : 4.034585342273642 Change is -0.000000000002284 Root 30 : 4.070860264910094 Change is -0.000000000003923 Root 31 : 4.128345307865493 Change is -0.000000000004659 Root 32 : 4.232456782417699 Change is -0.000000000114434 Root 33 : 4.248704941941258 Change is -0.000000000015511 Root 34 : 4.263755326762328 Change is -0.000000000002388 Root 35 : 4.267283000052330 Change is -0.000000000002504 Root 36 : 4.289231550724462 Change is -0.000000000002642 Root 37 : 4.405490772640768 Change is -0.000000000003206 Root 38 : 4.410872263766301 Change is -0.000000000002178 Root 39 : 4.445526417298164 Change is -0.000000000009479 Root 40 : 4.452597458313537 Change is -0.000000000029973 Root 41 : 4.458655852157033 Change is -0.000000000000357 Root 42 : 4.460080490554835 Change is -0.000000000002742 Root 43 : 4.583445369502282 Change is -0.000000000001008 Root 44 : 4.584109276511920 Change is -0.000000000000238 Root 45 : 4.585808618685082 Change is -0.000000000001468 Root 46 : 4.665285003695507 Change is -0.000000000003006 Root 47 : 4.709828455424129 Change is -0.000000000002900 Root 48 : 4.740061714186133 Change is -0.000000000002572 Root 49 : 4.748756711334932 Change is -0.000000000002816 Root 50 : 4.753079741122513 Change is -0.000000000002543 Root 51 : 4.757651993867319 Change is -0.000000000003081 Root 52 : 4.769405186001637 Change is -0.000000000003484 Root 53 : 4.879728777638944 Change is -0.000000000005649 Root 54 : 4.902335537523601 Change is -0.000000000005455 Root 55 : 4.911685567177283 Change is -0.000000000000429 Root 56 : 4.934773813417046 Change is -0.000000000003606 Root 57 : 4.963679596062045 Change is -0.000000000003618 Root 58 : 5.013685934617601 Change is -0.000000000002469 Root 59 : 5.017720537889923 Change is -0.000000000002733 Root 60 : 5.027910550034126 Change is -0.000000000000376 Root 61 : 5.062451436020757 Change is -0.000000000001947 Root 62 : 5.068581364973510 Change is -0.000000000002352 Root 63 : 5.076537217245017 Change is -0.000000000002481 Root 64 : 5.189708356690936 Change is -0.000000000003216 Root 65 : 5.233433756850220 Change is -0.000000000005208 Root 66 : 5.263467944265239 Change is -0.000000000003480 Root 67 : 5.282734393275580 Change is -0.000000000003736 Root 68 : 5.325664035933028 Change is -0.000000000003663 Root 69 : 5.342385715613701 Change is -0.000000000004456 Root 70 : 5.483523702856390 Change is -0.000000000003755 Root 71 : 5.497186053147735 Change is -0.000000000004140 Root 72 : 5.532203214112923 Change is -0.000000000005797 Root 73 : 5.620806990479032 Change is -0.000000000001813 Root 74 : 5.638023644591993 Change is -0.000000000002958 Root 75 : 5.638830711545693 Change is -0.000000000005458 Root 76 : 5.667133682467387 Change is -0.000000000005055 Root 77 : 5.673955397731416 Change is -0.000000000003409 Root 78 : 5.739325518527477 Change is -0.000000000006730 Root 79 : 5.751893481805330 Change is -0.000000000003144 Root 80 : 5.763152290837095 Change is -0.000000000010379 Root 81 : 5.785709452207523 Change is -0.000000000004359 Root 82 : 5.790985490536765 Change is -0.000000000013457 Root 83 : 5.877650989442249 Change is -0.000000000125106 Root 84 : 5.890179045190814 Change is -0.000000000009831 Root 85 : 5.942656796320269 Change is -0.000000000022755 Root 86 : 5.950936218613003 Change is -0.000000000015512 Root 87 : 6.024200952132971 Change is -0.000000000004751 Root 88 : 6.025133619009519 Change is -0.000000000002831 Root 89 : 6.033354976621309 Change is -0.000000000004094 Root 90 : 6.065643353570711 Change is -0.000000000086620 Root 91 : 6.071852350166322 Change is -0.000000000055378 Root 92 : 6.107183890222539 Change is -0.000000000080755 Root 93 : 6.127041535816435 Change is -0.000000000017917 Root 94 : 6.130417190938839 Change is -0.000000000023296 Root 95 : 6.157081603395077 Change is -0.000000000002628 Root 96 : 6.159465482979892 Change is -0.000000000003498 Root 97 : 6.199331618923996 Change is -0.000000000001369 Root 98 : 6.219584309714100 Change is -0.000000000002936 Root 99 : 6.278337794012127 Change is -0.000000000103151 Root 100 : 6.297193663268679 Change is -0.000000000017055 Iteration 6 Dimension 571 NMult 10093 Root 1 not converged, maximum delta is 0.000001000156582 Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000089865 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001002212663 Root 6 not converged, maximum delta is 0.000001000145732 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000085329 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001000407073 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000313028 Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000324334 Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000006896 Root 30 not converged, maximum delta is 0.000001000767982 Root 31 not converged, maximum delta is 0.000001008144854 Root 32 not converged, maximum delta is 0.000001005907695 Root 33 not converged, maximum delta is 0.000001000231089 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000004847 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001011984379 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001005206356 Root 50 not converged, maximum delta is 0.000001000053258 Root 51 not converged, maximum delta is 0.000001000181143 Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000471554 Root 55 not converged, maximum delta is 0.000001000215683 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000762632 Root 61 not converged, maximum delta is 0.000001000228110 Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000204657 Root 64 not converged, maximum delta is 0.000001000870259 Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.000001010817749 Root 68 not converged, maximum delta is 0.000001000045016 Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000127253 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001005958197 Root 76 not converged, maximum delta is 0.000001000027095 Root 77 not converged, maximum delta is 0.000001000107781 Root 78 not converged, maximum delta is 0.000001013644565 Root 79 not converged, maximum delta is 0.000001000333727 Root 80 not converged, maximum delta is 0.000001000078802 Root 81 has converged. Root 82 not converged, maximum delta is 0.000001012442437 Root 83 not converged, maximum delta is 0.000001018280622 Root 84 not converged, maximum delta is 0.000001003467422 Root 85 not converged, maximum delta is 0.000001012981407 Root 86 not converged, maximum delta is 0.000001014472451 Root 87 has converged. Root 88 not converged, maximum delta is 0.000001000862919 Root 89 has converged. Root 90 not converged, maximum delta is 0.000001006660522 Root 91 not converged, maximum delta is 0.000001004985342 Root 92 not converged, maximum delta is 0.000001011699646 Root 93 not converged, maximum delta is 0.000001002140338 Root 94 not converged, maximum delta is 0.000001000372357 Root 95 not converged, maximum delta is 0.000001000557487 Root 96 not converged, maximum delta is 0.000001000021074 Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001551172803 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438609 Change is -0.000000000000539 Root 2 : 0.879666641306472 Change is -0.000000000000447 Root 3 : 1.262067395219323 Change is -0.000000000000964 Root 4 : 1.278512338762013 Change is -0.000000000000863 Root 5 : 1.569823465758147 Change is -0.000000000000987 Root 6 : 2.397375241215809 Change is -0.000000000000184 Root 7 : 2.403170648689271 Change is -0.000000000000295 Root 8 : 2.459710147096797 Change is -0.000000000000522 Root 9 : 2.608493175101844 Change is -0.000000000000637 Root 10 : 2.623556267384748 Change is -0.000000000000659 Root 11 : 2.633418801104066 Change is -0.000000000000175 Root 12 : 2.633927845501058 Change is -0.000000000000076 Root 13 : 2.637215966223134 Change is -0.000000000000394 Root 14 : 2.958271941738274 Change is -0.000000000000585 Root 15 : 2.960623558000199 Change is -0.000000000000729 Root 16 : 3.073883791264711 Change is -0.000000000000146 Root 17 : 3.251797783348668 Change is -0.000000000000018 Root 18 : 3.252149561932246 Change is -0.000000000000077 Root 19 : 3.255018631369048 Change is -0.000000000000159 Root 20 : 3.273130179419461 Change is -0.000000000000917 Root 21 : 3.438756965083292 Change is 0.000000000000045 Root 22 : 3.589299491599891 Change is -0.000000000001196 Root 23 : 3.681235206646154 Change is -0.000000000000992 Root 24 : 3.710340585087670 Change is -0.000000000000870 Root 25 : 3.721139930636820 Change is -0.000000000000681 Root 26 : 3.766371687911062 Change is -0.000000000000868 Root 27 : 3.871945556368490 Change is -0.000000000000122 Root 28 : 4.032223870283025 Change is -0.000000000000081 Root 29 : 4.034585342273040 Change is -0.000000000000602 Root 30 : 4.070860264908876 Change is -0.000000000001217 Root 31 : 4.128345307864391 Change is -0.000000000001101 Root 32 : 4.232456782395161 Change is -0.000000000022538 Root 33 : 4.248704941938310 Change is -0.000000000002948 Root 34 : 4.263755326762214 Change is -0.000000000000114 Root 35 : 4.267283000052260 Change is -0.000000000000069 Root 36 : 4.289231550724326 Change is -0.000000000000136 Root 37 : 4.405490772640707 Change is -0.000000000000060 Root 38 : 4.410872263766275 Change is -0.000000000000026 Root 39 : 4.445526417298036 Change is -0.000000000000128 Root 40 : 4.452597458308582 Change is -0.000000000004955 Root 41 : 4.458655852155537 Change is -0.000000000001497 Root 42 : 4.460080490554797 Change is -0.000000000000038 Root 43 : 4.583445369502210 Change is -0.000000000000073 Root 44 : 4.584109276511818 Change is -0.000000000000102 Root 45 : 4.585808618684516 Change is -0.000000000000566 Root 46 : 4.665285003694698 Change is -0.000000000000810 Root 47 : 4.709828455423364 Change is -0.000000000000766 Root 48 : 4.740061714186075 Change is -0.000000000000058 Root 49 : 4.748756711334090 Change is -0.000000000000841 Root 50 : 4.753079741121664 Change is -0.000000000000849 Root 51 : 4.757651993866380 Change is -0.000000000000939 Root 52 : 4.769405186000688 Change is -0.000000000000950 Root 53 : 4.879728777637256 Change is -0.000000000001687 Root 54 : 4.902335537521890 Change is -0.000000000001711 Root 55 : 4.911685567177166 Change is -0.000000000000117 Root 56 : 4.934773813416988 Change is -0.000000000000058 Root 57 : 4.963679596060854 Change is -0.000000000001191 Root 58 : 5.013685934616948 Change is -0.000000000000653 Root 59 : 5.017720537889875 Change is -0.000000000000048 Root 60 : 5.027910550034147 Change is 0.000000000000020 Root 61 : 5.062451436020695 Change is -0.000000000000061 Root 62 : 5.068581364972701 Change is -0.000000000000809 Root 63 : 5.076537217244418 Change is -0.000000000000599 Root 64 : 5.189708356689880 Change is -0.000000000001057 Root 65 : 5.233433756848489 Change is -0.000000000001730 Root 66 : 5.263467944265190 Change is -0.000000000000049 Root 67 : 5.282734393274382 Change is -0.000000000001197 Root 68 : 5.325664035931853 Change is -0.000000000001174 Root 69 : 5.342385715612347 Change is -0.000000000001353 Root 70 : 5.483523702855419 Change is -0.000000000000971 Root 71 : 5.497186053146311 Change is -0.000000000001424 Root 72 : 5.532203214111297 Change is -0.000000000001626 Root 73 : 5.620806990478788 Change is -0.000000000000245 Root 74 : 5.638023644591784 Change is -0.000000000000209 Root 75 : 5.638830711542964 Change is -0.000000000002730 Root 76 : 5.667133682465043 Change is -0.000000000002344 Root 77 : 5.673955397730211 Change is -0.000000000001205 Root 78 : 5.739325518524711 Change is -0.000000000002766 Root 79 : 5.751893481804325 Change is -0.000000000001005 Root 80 : 5.763152290834126 Change is -0.000000000002967 Root 81 : 5.785709452206103 Change is -0.000000000001419 Root 82 : 5.790985490533368 Change is -0.000000000003398 Root 83 : 5.877650989269771 Change is -0.000000000172477 Root 84 : 5.890179045185196 Change is -0.000000000005618 Root 85 : 5.942656796312321 Change is -0.000000000007947 Root 86 : 5.950936218609679 Change is -0.000000000003323 Root 87 : 6.024200952131699 Change is -0.000000000001272 Root 88 : 6.025133619009458 Change is -0.000000000000061 Root 89 : 6.033354976620171 Change is -0.000000000001138 Root 90 : 6.065643353540998 Change is -0.000000000029713 Root 91 : 6.071852350151584 Change is -0.000000000014738 Root 92 : 6.107183890113794 Change is -0.000000000108745 Root 93 : 6.127041535810803 Change is -0.000000000005631 Root 94 : 6.130417190934070 Change is -0.000000000004770 Root 95 : 6.157081603393894 Change is -0.000000000001184 Root 96 : 6.159465482978868 Change is -0.000000000001024 Root 97 : 6.199331618923294 Change is -0.000000000000702 Root 98 : 6.219584309714036 Change is -0.000000000000064 Root 99 : 6.278337793869728 Change is -0.000000000142399 Root 100 : 6.297193663264410 Change is -0.000000000004270 Iteration 7 Dimension 618 NMult 10140 Root 1 not converged, maximum delta is 0.000001000002823 Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000176237 Root 5 not converged, maximum delta is 0.000001000922296 Root 6 not converged, maximum delta is 0.000001000145733 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000013639 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000021392 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000223732 Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001005337279 Root 31 not converged, maximum delta is 0.000001000428543 Root 32 not converged, maximum delta is 0.000001007720692 Root 33 not converged, maximum delta is 0.000001000771256 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000621545 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001010510832 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001003622649 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001010922333 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000870425 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001002342632 Root 70 not converged, maximum delta is 0.000001000146208 Root 71 not converged, maximum delta is 0.000001000034256 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000150633 Root 76 not converged, maximum delta is 0.000001000027017 Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000049230 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001017367930 Root 84 not converged, maximum delta is 0.000001005618748 Root 85 not converged, maximum delta is 0.000001000498252 Root 86 not converged, maximum delta is 0.000001000813389 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000784685 Root 91 not converged, maximum delta is 0.000001001226852 Root 92 not converged, maximum delta is 0.000001005532011 Root 93 not converged, maximum delta is 0.000001001275749 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000040316 Root 96 not converged, maximum delta is 0.000001000020930 Root 97 has converged. Root 98 not converged, maximum delta is 0.000001000130068 Root 99 not converged, maximum delta is 0.000001699221093 Root 100 not converged, maximum delta is 0.000001000498847 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438474 Change is -0.000000000000136 Root 2 : 0.879666641306294 Change is -0.000000000000178 Root 3 : 1.262067395218863 Change is -0.000000000000461 Root 4 : 1.278512338762020 Change is 0.000000000000006 Root 5 : 1.569823465757537 Change is -0.000000000000610 Root 6 : 2.397375241215529 Change is -0.000000000000280 Root 7 : 2.403170648688914 Change is -0.000000000000358 Root 8 : 2.459710147096534 Change is -0.000000000000262 Root 9 : 2.608493175101430 Change is -0.000000000000413 Root 10 : 2.623556267384552 Change is -0.000000000000197 Root 11 : 2.633418801103524 Change is -0.000000000000542 Root 12 : 2.633927845500952 Change is -0.000000000000106 Root 13 : 2.637215966222869 Change is -0.000000000000265 Root 14 : 2.958271941738110 Change is -0.000000000000164 Root 15 : 2.960623558000143 Change is -0.000000000000057 Root 16 : 3.073883791264809 Change is 0.000000000000098 Root 17 : 3.251797783348600 Change is -0.000000000000068 Root 18 : 3.252149561932192 Change is -0.000000000000054 Root 19 : 3.255018631368956 Change is -0.000000000000092 Root 20 : 3.273130179419395 Change is -0.000000000000066 Root 21 : 3.438756965083134 Change is -0.000000000000158 Root 22 : 3.589299491599672 Change is -0.000000000000219 Root 23 : 3.681235206645721 Change is -0.000000000000433 Root 24 : 3.710340585087567 Change is -0.000000000000103 Root 25 : 3.721139930636791 Change is -0.000000000000029 Root 26 : 3.766371687910969 Change is -0.000000000000094 Root 27 : 3.871945556367575 Change is -0.000000000000915 Root 28 : 4.032223870282825 Change is -0.000000000000201 Root 29 : 4.034585342272785 Change is -0.000000000000255 Root 30 : 4.070860264908400 Change is -0.000000000000477 Root 31 : 4.128345307863881 Change is -0.000000000000510 Root 32 : 4.232456782390427 Change is -0.000000000004733 Root 33 : 4.248704941937635 Change is -0.000000000000675 Root 34 : 4.263755326762039 Change is -0.000000000000174 Root 35 : 4.267283000052175 Change is -0.000000000000085 Root 36 : 4.289231550724214 Change is -0.000000000000112 Root 37 : 4.405490772640601 Change is -0.000000000000106 Root 38 : 4.410872263766130 Change is -0.000000000000145 Root 39 : 4.445526417297944 Change is -0.000000000000092 Root 40 : 4.452597458307378 Change is -0.000000000001205 Root 41 : 4.458655852155520 Change is -0.000000000000017 Root 42 : 4.460080490554730 Change is -0.000000000000068 Root 43 : 4.583445369502215 Change is 0.000000000000005 Root 44 : 4.584109276511739 Change is -0.000000000000079 Root 45 : 4.585808618684474 Change is -0.000000000000042 Root 46 : 4.665285003694630 Change is -0.000000000000067 Root 47 : 4.709828455422748 Change is -0.000000000000615 Root 48 : 4.740061714185977 Change is -0.000000000000097 Root 49 : 4.748756711333699 Change is -0.000000000000391 Root 50 : 4.753079741121232 Change is -0.000000000000432 Root 51 : 4.757651993865867 Change is -0.000000000000514 Root 52 : 4.769405186000620 Change is -0.000000000000067 Root 53 : 4.879728777637141 Change is -0.000000000000116 Root 54 : 4.902335537521074 Change is -0.000000000000816 Root 55 : 4.911685567174491 Change is -0.000000000002675 Root 56 : 4.934773813416880 Change is -0.000000000000107 Root 57 : 4.963679596060769 Change is -0.000000000000085 Root 58 : 5.013685934616857 Change is -0.000000000000092 Root 59 : 5.017720537889792 Change is -0.000000000000083 Root 60 : 5.027910550031729 Change is -0.000000000002418 Root 61 : 5.062451436019861 Change is -0.000000000000835 Root 62 : 5.068581364972601 Change is -0.000000000000100 Root 63 : 5.076537217244026 Change is -0.000000000000392 Root 64 : 5.189708356689293 Change is -0.000000000000587 Root 65 : 5.233433756848436 Change is -0.000000000000053 Root 66 : 5.263467944265113 Change is -0.000000000000077 Root 67 : 5.282734393273853 Change is -0.000000000000529 Root 68 : 5.325664035931423 Change is -0.000000000000431 Root 69 : 5.342385715612211 Change is -0.000000000000137 Root 70 : 5.483523702855260 Change is -0.000000000000159 Root 71 : 5.497186053146191 Change is -0.000000000000120 Root 72 : 5.532203214110726 Change is -0.000000000000571 Root 73 : 5.620806990478634 Change is -0.000000000000153 Root 74 : 5.638023644591689 Change is -0.000000000000095 Root 75 : 5.638830711541961 Change is -0.000000000001003 Root 76 : 5.667133682464089 Change is -0.000000000000955 Root 77 : 5.673955397729514 Change is -0.000000000000697 Root 78 : 5.739325518523140 Change is -0.000000000001571 Root 79 : 5.751893481803759 Change is -0.000000000000566 Root 80 : 5.763152290832752 Change is -0.000000000001375 Root 81 : 5.785709452205990 Change is -0.000000000000114 Root 82 : 5.790985490531710 Change is -0.000000000001657 Root 83 : 5.877650989121868 Change is -0.000000000147903 Root 84 : 5.890179045178912 Change is -0.000000000006283 Root 85 : 5.942656796307880 Change is -0.000000000004441 Root 86 : 5.950936218608125 Change is -0.000000000001554 Root 87 : 6.024200952131582 Change is -0.000000000000117 Root 88 : 6.025133619008646 Change is -0.000000000000811 Root 89 : 6.033354976620085 Change is -0.000000000000085 Root 90 : 6.065643353530425 Change is -0.000000000010573 Root 91 : 6.071852350146778 Change is -0.000000000004807 Root 92 : 6.107183890020524 Change is -0.000000000093270 Root 93 : 6.127041535807732 Change is -0.000000000003072 Root 94 : 6.130417190931958 Change is -0.000000000002112 Root 95 : 6.157081603393055 Change is -0.000000000000838 Root 96 : 6.159465482978226 Change is -0.000000000000642 Root 97 : 6.199331618922925 Change is -0.000000000000369 Root 98 : 6.219584309713866 Change is -0.000000000000170 Root 99 : 6.278337793758216 Change is -0.000000000111511 Root 100 : 6.297193663262370 Change is -0.000000000002039 Iteration 8 Dimension 653 NMult 10175 Root 1 not converged, maximum delta is 0.000001000010670 Root 2 not converged, maximum delta is 0.000001000016077 Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000151217 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000128313 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000078975 Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.000001000079423 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000509860 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000264269 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000089625 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000298435 Root 49 not converged, maximum delta is 0.000001000089730 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000071438 Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000121886 Root 64 not converged, maximum delta is 0.000001000116286 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000177461 Root 69 not converged, maximum delta is 0.000001000377521 Root 70 not converged, maximum delta is 0.000001000010469 Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000478737 Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000116718 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000074431 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001011635910 Root 84 not converged, maximum delta is 0.000001004277683 Root 85 not converged, maximum delta is 0.000001000230476 Root 86 not converged, maximum delta is 0.000001000099587 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000028500 Root 91 not converged, maximum delta is 0.000001000706756 Root 92 not converged, maximum delta is 0.000001007663483 Root 93 not converged, maximum delta is 0.000001000658458 Root 94 not converged, maximum delta is 0.000001000033251 Root 95 not converged, maximum delta is 0.000001000029451 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001017041394 Root 100 not converged, maximum delta is 0.000001002155926 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438168 Change is -0.000000000000306 Root 2 : 0.879666641306358 Change is 0.000000000000064 Root 3 : 1.262067395218641 Change is -0.000000000000221 Root 4 : 1.278512338761465 Change is -0.000000000000555 Root 5 : 1.569823465757986 Change is 0.000000000000449 Root 6 : 2.397375241215137 Change is -0.000000000000393 Root 7 : 2.403170648688873 Change is -0.000000000000040 Root 8 : 2.459710147096574 Change is 0.000000000000039 Root 9 : 2.608493175101287 Change is -0.000000000000144 Root 10 : 2.623556267384592 Change is 0.000000000000041 Root 11 : 2.633418801103454 Change is -0.000000000000069 Root 12 : 2.633927845500889 Change is -0.000000000000063 Root 13 : 2.637215966222779 Change is -0.000000000000089 Root 14 : 2.958271941737743 Change is -0.000000000000367 Root 15 : 2.960623557999965 Change is -0.000000000000177 Root 16 : 3.073883791264726 Change is -0.000000000000083 Root 17 : 3.251797783348505 Change is -0.000000000000096 Root 18 : 3.252149561932133 Change is -0.000000000000059 Root 19 : 3.255018631368942 Change is -0.000000000000014 Root 20 : 3.273130179419181 Change is -0.000000000000213 Root 21 : 3.438756965083012 Change is -0.000000000000122 Root 22 : 3.589299491599547 Change is -0.000000000000125 Root 23 : 3.681235206645380 Change is -0.000000000000342 Root 24 : 3.710340585087482 Change is -0.000000000000085 Root 25 : 3.721139930636627 Change is -0.000000000000164 Root 26 : 3.766371687910953 Change is -0.000000000000015 Root 27 : 3.871945556367589 Change is 0.000000000000014 Root 28 : 4.032223870282817 Change is -0.000000000000008 Root 29 : 4.034585342272734 Change is -0.000000000000052 Root 30 : 4.070860264908067 Change is -0.000000000000332 Root 31 : 4.128345307863394 Change is -0.000000000000487 Root 32 : 4.232456782388682 Change is -0.000000000001745 Root 33 : 4.248704941937507 Change is -0.000000000000128 Root 34 : 4.263755326761999 Change is -0.000000000000042 Root 35 : 4.267283000052116 Change is -0.000000000000060 Root 36 : 4.289231550724097 Change is -0.000000000000118 Root 37 : 4.405490772640525 Change is -0.000000000000076 Root 38 : 4.410872263766038 Change is -0.000000000000092 Root 39 : 4.445526417297834 Change is -0.000000000000110 Root 40 : 4.452597458307241 Change is -0.000000000000137 Root 41 : 4.458655852155344 Change is -0.000000000000176 Root 42 : 4.460080490553803 Change is -0.000000000000927 Root 43 : 4.583445369502095 Change is -0.000000000000120 Root 44 : 4.584109276511654 Change is -0.000000000000085 Root 45 : 4.585808618684366 Change is -0.000000000000108 Root 46 : 4.665285003694432 Change is -0.000000000000198 Root 47 : 4.709828455422436 Change is -0.000000000000313 Root 48 : 4.740061714185853 Change is -0.000000000000124 Root 49 : 4.748756711333604 Change is -0.000000000000095 Root 50 : 4.753079741121153 Change is -0.000000000000079 Root 51 : 4.757651993865698 Change is -0.000000000000169 Root 52 : 4.769405186000497 Change is -0.000000000000124 Root 53 : 4.879728777637067 Change is -0.000000000000074 Root 54 : 4.902335537521034 Change is -0.000000000000040 Root 55 : 4.911685567173626 Change is -0.000000000000866 Root 56 : 4.934773813416769 Change is -0.000000000000111 Root 57 : 4.963679596060623 Change is -0.000000000000146 Root 58 : 5.013685934616782 Change is -0.000000000000074 Root 59 : 5.017720537889693 Change is -0.000000000000098 Root 60 : 5.027910550031029 Change is -0.000000000000699 Root 61 : 5.062451436019765 Change is -0.000000000000097 Root 62 : 5.068581364972464 Change is -0.000000000000137 Root 63 : 5.076537217243909 Change is -0.000000000000117 Root 64 : 5.189708356688957 Change is -0.000000000000335 Root 65 : 5.233433756848286 Change is -0.000000000000150 Root 66 : 5.263467944265011 Change is -0.000000000000102 Root 67 : 5.282734393273741 Change is -0.000000000000113 Root 68 : 5.325664035931231 Change is -0.000000000000191 Root 69 : 5.342385715611546 Change is -0.000000000000665 Root 70 : 5.483523702854679 Change is -0.000000000000581 Root 71 : 5.497186053145481 Change is -0.000000000000709 Root 72 : 5.532203214110647 Change is -0.000000000000079 Root 73 : 5.620806990478451 Change is -0.000000000000184 Root 74 : 5.638023644591660 Change is -0.000000000000028 Root 75 : 5.638830711541795 Change is -0.000000000000165 Root 76 : 5.667133682463487 Change is -0.000000000000601 Root 77 : 5.673955397729399 Change is -0.000000000000115 Root 78 : 5.739325518523018 Change is -0.000000000000122 Root 79 : 5.751893481803512 Change is -0.000000000000247 Root 80 : 5.763152290832645 Change is -0.000000000000107 Root 81 : 5.785709452205939 Change is -0.000000000000051 Root 82 : 5.790985490531597 Change is -0.000000000000113 Root 83 : 5.877650989058025 Change is -0.000000000063844 Root 84 : 5.890179045174186 Change is -0.000000000004726 Root 85 : 5.942656796305691 Change is -0.000000000002190 Root 86 : 5.950936218607476 Change is -0.000000000000649 Root 87 : 6.024200952131458 Change is -0.000000000000125 Root 88 : 6.025133619008581 Change is -0.000000000000066 Root 89 : 6.033354976619895 Change is -0.000000000000190 Root 90 : 6.065643353526134 Change is -0.000000000004291 Root 91 : 6.071852350145218 Change is -0.000000000001560 Root 92 : 6.107183889972492 Change is -0.000000000048032 Root 93 : 6.127041535805820 Change is -0.000000000001911 Root 94 : 6.130417190931674 Change is -0.000000000000284 Root 95 : 6.157081603392567 Change is -0.000000000000488 Root 96 : 6.159465482977719 Change is -0.000000000000507 Root 97 : 6.199331618922595 Change is -0.000000000000331 Root 98 : 6.219584309712592 Change is -0.000000000001274 Root 99 : 6.278337793721887 Change is -0.000000000036329 Root 100 : 6.297193663258295 Change is -0.000000000004075 Iteration 9 Dimension 684 NMult 10206 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000131058 Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000093438 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.000001000026630 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000105401 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000112108 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000030377 Root 50 not converged, maximum delta is 0.000001000106073 Root 51 not converged, maximum delta is 0.000001000045746 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000074712 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000010575 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000072968 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000388886 Root 80 not converged, maximum delta is 0.000001002167565 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001010755 Root 84 not converged, maximum delta is 0.000001002609621 Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000099752 Root 87 has converged. Root 88 not converged, maximum delta is 0.000001000213723 Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000274418 Root 92 not converged, maximum delta is 0.000001002858878 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001005855452 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437747 Change is -0.000000000000421 Root 2 : 0.879666641305867 Change is -0.000000000000492 Root 3 : 1.262067395218852 Change is 0.000000000000211 Root 4 : 1.278512338761539 Change is 0.000000000000074 Root 5 : 1.569823465757698 Change is -0.000000000000288 Root 6 : 2.397375241214934 Change is -0.000000000000202 Root 7 : 2.403170648688954 Change is 0.000000000000081 Root 8 : 2.459710147096007 Change is -0.000000000000566 Root 9 : 2.608493175101306 Change is 0.000000000000020 Root 10 : 2.623556267384559 Change is -0.000000000000034 Root 11 : 2.633418801103433 Change is -0.000000000000021 Root 12 : 2.633927845500657 Change is -0.000000000000232 Root 13 : 2.637215966222777 Change is -0.000000000000002 Root 14 : 2.958271941737788 Change is 0.000000000000045 Root 15 : 2.960623558000017 Change is 0.000000000000051 Root 16 : 3.073883791264624 Change is -0.000000000000102 Root 17 : 3.251797783347661 Change is -0.000000000000844 Root 18 : 3.252149561932102 Change is -0.000000000000031 Root 19 : 3.255018631368798 Change is -0.000000000000144 Root 20 : 3.273130179419180 Change is -0.000000000000002 Root 21 : 3.438756965081291 Change is -0.000000000001720 Root 22 : 3.589299491599522 Change is -0.000000000000026 Root 23 : 3.681235206645308 Change is -0.000000000000072 Root 24 : 3.710340585087315 Change is -0.000000000000167 Root 25 : 3.721139930636447 Change is -0.000000000000180 Root 26 : 3.766371687910870 Change is -0.000000000000084 Root 27 : 3.871945556367475 Change is -0.000000000000113 Root 28 : 4.032223870282745 Change is -0.000000000000072 Root 29 : 4.034585342272627 Change is -0.000000000000106 Root 30 : 4.070860264907961 Change is -0.000000000000106 Root 31 : 4.128345307863369 Change is -0.000000000000025 Root 32 : 4.232456782388592 Change is -0.000000000000090 Root 33 : 4.248704941937279 Change is -0.000000000000227 Root 34 : 4.263755326761881 Change is -0.000000000000117 Root 35 : 4.267283000051976 Change is -0.000000000000140 Root 36 : 4.289231550723994 Change is -0.000000000000102 Root 37 : 4.405490772640464 Change is -0.000000000000061 Root 38 : 4.410872263765951 Change is -0.000000000000087 Root 39 : 4.445526417297749 Change is -0.000000000000085 Root 40 : 4.452597458306885 Change is -0.000000000000356 Root 41 : 4.458655852155281 Change is -0.000000000000063 Root 42 : 4.460080490553636 Change is -0.000000000000166 Root 43 : 4.583445369502045 Change is -0.000000000000050 Root 44 : 4.584109276511594 Change is -0.000000000000060 Root 45 : 4.585808618684310 Change is -0.000000000000056 Root 46 : 4.665285003694395 Change is -0.000000000000038 Root 47 : 4.709828455422365 Change is -0.000000000000072 Root 48 : 4.740061714184882 Change is -0.000000000000971 Root 49 : 4.748756711333197 Change is -0.000000000000407 Root 50 : 4.753079741121079 Change is -0.000000000000075 Root 51 : 4.757651993865608 Change is -0.000000000000090 Root 52 : 4.769405186000487 Change is -0.000000000000010 Root 53 : 4.879728777636977 Change is -0.000000000000089 Root 54 : 4.902335537520925 Change is -0.000000000000109 Root 55 : 4.911685567173505 Change is -0.000000000000121 Root 56 : 4.934773813415447 Change is -0.000000000001323 Root 57 : 4.963679596060557 Change is -0.000000000000066 Root 58 : 5.013685934616660 Change is -0.000000000000122 Root 59 : 5.017720537889552 Change is -0.000000000000141 Root 60 : 5.027910550030894 Change is -0.000000000000135 Root 61 : 5.062451436019592 Change is -0.000000000000172 Root 62 : 5.068581364972370 Change is -0.000000000000094 Root 63 : 5.076537217243610 Change is -0.000000000000299 Root 64 : 5.189708356688629 Change is -0.000000000000329 Root 65 : 5.233433756848153 Change is -0.000000000000133 Root 66 : 5.263467944264920 Change is -0.000000000000091 Root 67 : 5.282734393273615 Change is -0.000000000000126 Root 68 : 5.325664035930757 Change is -0.000000000000474 Root 69 : 5.342385715611190 Change is -0.000000000000356 Root 70 : 5.483523702854409 Change is -0.000000000000270 Root 71 : 5.497186053145342 Change is -0.000000000000140 Root 72 : 5.532203214110100 Change is -0.000000000000547 Root 73 : 5.620806990478249 Change is -0.000000000000202 Root 74 : 5.638023644591351 Change is -0.000000000000310 Root 75 : 5.638830711540930 Change is -0.000000000000866 Root 76 : 5.667133682463243 Change is -0.000000000000244 Root 77 : 5.673955397729203 Change is -0.000000000000196 Root 78 : 5.739325518522874 Change is -0.000000000000144 Root 79 : 5.751893481803141 Change is -0.000000000000370 Root 80 : 5.763152290832518 Change is -0.000000000000127 Root 81 : 5.785709452205787 Change is -0.000000000000152 Root 82 : 5.790985490531445 Change is -0.000000000000152 Root 83 : 5.877650989051599 Change is -0.000000000006426 Root 84 : 5.890179045165199 Change is -0.000000000008988 Root 85 : 5.942656796304552 Change is -0.000000000001138 Root 86 : 5.950936218606965 Change is -0.000000000000511 Root 87 : 6.024200952131293 Change is -0.000000000000165 Root 88 : 6.025133619008425 Change is -0.000000000000155 Root 89 : 6.033354976619644 Change is -0.000000000000251 Root 90 : 6.065643353522882 Change is -0.000000000003252 Root 91 : 6.071852350144683 Change is -0.000000000000535 Root 92 : 6.107183889956547 Change is -0.000000000015945 Root 93 : 6.127041535805267 Change is -0.000000000000554 Root 94 : 6.130417190930638 Change is -0.000000000001035 Root 95 : 6.157081603392071 Change is -0.000000000000496 Root 96 : 6.159465482977486 Change is -0.000000000000234 Root 97 : 6.199331618922437 Change is -0.000000000000158 Root 98 : 6.219584309712429 Change is -0.000000000000162 Root 99 : 6.278337793683581 Change is -0.000000000038306 Root 100 : 6.297193663254864 Change is -0.000000000003432 Iteration 10 Dimension 704 NMult 10226 Root 1 not converged, maximum delta is 0.000001000110160 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 not converged, maximum delta is 0.000001000170603 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000088346 Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001001036172 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000187443 Root 51 not converged, maximum delta is 0.000001000037982 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000036650 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001002047137 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000041242 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000061643 Root 79 not converged, maximum delta is 0.000001000076037 Root 80 not converged, maximum delta is 0.000001001243952 Root 81 not converged, maximum delta is 0.000001000236955 Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001008054819 Root 85 not converged, maximum delta is 0.000001000674715 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000069833 Root 91 not converged, maximum delta is 0.000001000366301 Root 92 not converged, maximum delta is 0.000001000270301 Root 93 not converged, maximum delta is 0.000001000499892 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000025082 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000002112849575 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437639 Change is -0.000000000000109 Root 2 : 0.879666641305683 Change is -0.000000000000183 Root 3 : 1.262067395218234 Change is -0.000000000000619 Root 4 : 1.278512338760663 Change is -0.000000000000876 Root 5 : 1.569823465757592 Change is -0.000000000000106 Root 6 : 2.397375241214884 Change is -0.000000000000050 Root 7 : 2.403170648688980 Change is 0.000000000000026 Root 8 : 2.459710147095714 Change is -0.000000000000294 Root 9 : 2.608493175101164 Change is -0.000000000000142 Root 10 : 2.623556267384333 Change is -0.000000000000226 Root 11 : 2.633418801103264 Change is -0.000000000000169 Root 12 : 2.633927845500648 Change is -0.000000000000009 Root 13 : 2.637215966222705 Change is -0.000000000000073 Root 14 : 2.958271941737651 Change is -0.000000000000137 Root 15 : 2.960623557999962 Change is -0.000000000000054 Root 16 : 3.073883791264532 Change is -0.000000000000093 Root 17 : 3.251797783347467 Change is -0.000000000000194 Root 18 : 3.252149561932008 Change is -0.000000000000094 Root 19 : 3.255018631368767 Change is -0.000000000000031 Root 20 : 3.273130179419204 Change is 0.000000000000024 Root 21 : 3.438756965081043 Change is -0.000000000000248 Root 22 : 3.589299491599643 Change is 0.000000000000122 Root 23 : 3.681235206645268 Change is -0.000000000000040 Root 24 : 3.710340585087330 Change is 0.000000000000015 Root 25 : 3.721139930636546 Change is 0.000000000000098 Root 26 : 3.766371687910726 Change is -0.000000000000144 Root 27 : 3.871945556367452 Change is -0.000000000000023 Root 28 : 4.032223870282666 Change is -0.000000000000079 Root 29 : 4.034585342272577 Change is -0.000000000000050 Root 30 : 4.070860264907988 Change is 0.000000000000026 Root 31 : 4.128345307863318 Change is -0.000000000000051 Root 32 : 4.232456782388510 Change is -0.000000000000082 Root 33 : 4.248704941937282 Change is 0.000000000000002 Root 34 : 4.263755326761844 Change is -0.000000000000037 Root 35 : 4.267283000051974 Change is -0.000000000000002 Root 36 : 4.289231550724097 Change is 0.000000000000102 Root 37 : 4.405490772640419 Change is -0.000000000000045 Root 38 : 4.410872263765206 Change is -0.000000000000745 Root 39 : 4.445526417297663 Change is -0.000000000000086 Root 40 : 4.452597458306887 Change is 0.000000000000002 Root 41 : 4.458655852155205 Change is -0.000000000000076 Root 42 : 4.460080490553604 Change is -0.000000000000032 Root 43 : 4.583445369502042 Change is -0.000000000000003 Root 44 : 4.584109276511546 Change is -0.000000000000048 Root 45 : 4.585808618684204 Change is -0.000000000000106 Root 46 : 4.665285003694248 Change is -0.000000000000147 Root 47 : 4.709828455422336 Change is -0.000000000000028 Root 48 : 4.740061714184852 Change is -0.000000000000031 Root 49 : 4.748756711333050 Change is -0.000000000000147 Root 50 : 4.753079741120827 Change is -0.000000000000252 Root 51 : 4.757651993865284 Change is -0.000000000000323 Root 52 : 4.769405186000461 Change is -0.000000000000026 Root 53 : 4.879728777636984 Change is 0.000000000000007 Root 54 : 4.902335537520917 Change is -0.000000000000007 Root 55 : 4.911685567173494 Change is -0.000000000000011 Root 56 : 4.934773813415440 Change is -0.000000000000007 Root 57 : 4.963679596060532 Change is -0.000000000000025 Root 58 : 5.013685934616657 Change is -0.000000000000004 Root 59 : 5.017720537889490 Change is -0.000000000000062 Root 60 : 5.027910550030855 Change is -0.000000000000039 Root 61 : 5.062451436019614 Change is 0.000000000000022 Root 62 : 5.068581364972415 Change is 0.000000000000045 Root 63 : 5.076537217243640 Change is 0.000000000000030 Root 64 : 5.189708356688610 Change is -0.000000000000019 Root 65 : 5.233433756847239 Change is -0.000000000000914 Root 66 : 5.263467944264886 Change is -0.000000000000034 Root 67 : 5.282734393273601 Change is -0.000000000000014 Root 68 : 5.325664035930665 Change is -0.000000000000092 Root 69 : 5.342385715611147 Change is -0.000000000000044 Root 70 : 5.483523702854249 Change is -0.000000000000160 Root 71 : 5.497186053145287 Change is -0.000000000000054 Root 72 : 5.532203214110103 Change is 0.000000000000002 Root 73 : 5.620806990478245 Change is -0.000000000000003 Root 74 : 5.638023644591445 Change is 0.000000000000094 Root 75 : 5.638830711540597 Change is -0.000000000000333 Root 76 : 5.667133682463318 Change is 0.000000000000074 Root 77 : 5.673955397729188 Change is -0.000000000000015 Root 78 : 5.739325518522881 Change is 0.000000000000006 Root 79 : 5.751893481803024 Change is -0.000000000000118 Root 80 : 5.763152290831623 Change is -0.000000000000896 Root 81 : 5.785709452205790 Change is 0.000000000000003 Root 82 : 5.790985490531351 Change is -0.000000000000094 Root 83 : 5.877650989049722 Change is -0.000000000001876 Root 84 : 5.890179045146308 Change is -0.000000000018891 Root 85 : 5.942656796304582 Change is 0.000000000000029 Root 86 : 5.950936218606971 Change is 0.000000000000006 Root 87 : 6.024200952131242 Change is -0.000000000000051 Root 88 : 6.025133619008079 Change is -0.000000000000347 Root 89 : 6.033354976619719 Change is 0.000000000000076 Root 90 : 6.065643353522436 Change is -0.000000000000446 Root 91 : 6.071852350144279 Change is -0.000000000000404 Root 92 : 6.107183889954886 Change is -0.000000000001661 Root 93 : 6.127041535805397 Change is 0.000000000000130 Root 94 : 6.130417190930703 Change is 0.000000000000065 Root 95 : 6.157081603392087 Change is 0.000000000000017 Root 96 : 6.159465482977541 Change is 0.000000000000056 Root 97 : 6.199331618922452 Change is 0.000000000000015 Root 98 : 6.219584309712388 Change is -0.000000000000042 Root 99 : 6.278337793609185 Change is -0.000000000074395 Root 100 : 6.297193663253420 Change is -0.000000000001443 Iteration 11 Dimension 724 NMult 10246 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000014478 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000054385 Root 9 not converged, maximum delta is 0.000001000170553 Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000195855 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000002318 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000065787 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000129890 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001003786741 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000103028 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000995527 Root 84 not converged, maximum delta is 0.000001008055032 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000166966 Root 91 not converged, maximum delta is 0.000001000407868 Root 92 not converged, maximum delta is 0.000001000905329 Root 93 not converged, maximum delta is 0.000001000008966 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000004067494782 Root 100 not converged, maximum delta is 0.000001001806298 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437732 Change is 0.000000000000093 Root 2 : 0.879666641305057 Change is -0.000000000000626 Root 3 : 1.262067395218842 Change is 0.000000000000608 Root 4 : 1.278512338760522 Change is -0.000000000000141 Root 5 : 1.569823465757404 Change is -0.000000000000188 Root 6 : 2.397375241215143 Change is 0.000000000000258 Root 7 : 2.403170648688769 Change is -0.000000000000211 Root 8 : 2.459710147095941 Change is 0.000000000000227 Root 9 : 2.608493175101087 Change is -0.000000000000077 Root 10 : 2.623556267384497 Change is 0.000000000000165 Root 11 : 2.633418801103178 Change is -0.000000000000086 Root 12 : 2.633927845500803 Change is 0.000000000000155 Root 13 : 2.637215966222671 Change is -0.000000000000034 Root 14 : 2.958271941737590 Change is -0.000000000000062 Root 15 : 2.960623557999748 Change is -0.000000000000214 Root 16 : 3.073883791264389 Change is -0.000000000000143 Root 17 : 3.251797783347391 Change is -0.000000000000075 Root 18 : 3.252149561931907 Change is -0.000000000000101 Root 19 : 3.255018631368751 Change is -0.000000000000015 Root 20 : 3.273130179419135 Change is -0.000000000000069 Root 21 : 3.438756965080928 Change is -0.000000000000115 Root 22 : 3.589299491599699 Change is 0.000000000000056 Root 23 : 3.681235206645258 Change is -0.000000000000010 Root 24 : 3.710340585087282 Change is -0.000000000000048 Root 25 : 3.721139930636434 Change is -0.000000000000112 Root 26 : 3.766371687910753 Change is 0.000000000000027 Root 27 : 3.871945556367319 Change is -0.000000000000133 Root 28 : 4.032223870282672 Change is 0.000000000000005 Root 29 : 4.034585342272489 Change is -0.000000000000088 Root 30 : 4.070860264907883 Change is -0.000000000000105 Root 31 : 4.128345307863206 Change is -0.000000000000113 Root 32 : 4.232456782388429 Change is -0.000000000000081 Root 33 : 4.248704941937135 Change is -0.000000000000147 Root 34 : 4.263755326761741 Change is -0.000000000000103 Root 35 : 4.267283000051793 Change is -0.000000000000181 Root 36 : 4.289231550723880 Change is -0.000000000000216 Root 37 : 4.405490772640347 Change is -0.000000000000072 Root 38 : 4.410872263764878 Change is -0.000000000000329 Root 39 : 4.445526417297539 Change is -0.000000000000125 Root 40 : 4.452597458306794 Change is -0.000000000000093 Root 41 : 4.458655852154539 Change is -0.000000000000666 Root 42 : 4.460080490553479 Change is -0.000000000000125 Root 43 : 4.583445369501981 Change is -0.000000000000060 Root 44 : 4.584109276511489 Change is -0.000000000000057 Root 45 : 4.585808618684189 Change is -0.000000000000014 Root 46 : 4.665285003694156 Change is -0.000000000000092 Root 47 : 4.709828455422270 Change is -0.000000000000066 Root 48 : 4.740061714184739 Change is -0.000000000000113 Root 49 : 4.748756711333002 Change is -0.000000000000048 Root 50 : 4.753079741120493 Change is -0.000000000000335 Root 51 : 4.757651993865011 Change is -0.000000000000274 Root 52 : 4.769405186000317 Change is -0.000000000000144 Root 53 : 4.879728777636849 Change is -0.000000000000135 Root 54 : 4.902335537520768 Change is -0.000000000000150 Root 55 : 4.911685567173362 Change is -0.000000000000132 Root 56 : 4.934773813415353 Change is -0.000000000000087 Root 57 : 4.963679596060413 Change is -0.000000000000119 Root 58 : 5.013685934616585 Change is -0.000000000000072 Root 59 : 5.017720537889594 Change is 0.000000000000103 Root 60 : 5.027910550030762 Change is -0.000000000000093 Root 61 : 5.062451436019414 Change is -0.000000000000200 Root 62 : 5.068581364972203 Change is -0.000000000000211 Root 63 : 5.076537217243479 Change is -0.000000000000161 Root 64 : 5.189708356688440 Change is -0.000000000000170 Root 65 : 5.233433756846737 Change is -0.000000000000502 Root 66 : 5.263467944264786 Change is -0.000000000000100 Root 67 : 5.282734393273506 Change is -0.000000000000094 Root 68 : 5.325664035930582 Change is -0.000000000000083 Root 69 : 5.342385715611058 Change is -0.000000000000088 Root 70 : 5.483523702854073 Change is -0.000000000000176 Root 71 : 5.497186053145163 Change is -0.000000000000124 Root 72 : 5.532203214110045 Change is -0.000000000000057 Root 73 : 5.620806990478053 Change is -0.000000000000192 Root 74 : 5.638023644591276 Change is -0.000000000000168 Root 75 : 5.638830711540288 Change is -0.000000000000309 Root 76 : 5.667133682463110 Change is -0.000000000000208 Root 77 : 5.673955397729085 Change is -0.000000000000103 Root 78 : 5.739325518521965 Change is -0.000000000000915 Root 79 : 5.751893481802830 Change is -0.000000000000193 Root 80 : 5.763152290831123 Change is -0.000000000000500 Root 81 : 5.785709452204922 Change is -0.000000000000868 Root 82 : 5.790985490531139 Change is -0.000000000000211 Root 83 : 5.877650989039847 Change is -0.000000000009876 Root 84 : 5.890179045127356 Change is -0.000000000018951 Root 85 : 5.942656796304091 Change is -0.000000000000490 Root 86 : 5.950936218606775 Change is -0.000000000000196 Root 87 : 6.024200952131074 Change is -0.000000000000168 Root 88 : 6.025133619007915 Change is -0.000000000000163 Root 89 : 6.033354976619497 Change is -0.000000000000223 Root 90 : 6.065643353520813 Change is -0.000000000001623 Root 91 : 6.071852350143725 Change is -0.000000000000553 Root 92 : 6.107183889948400 Change is -0.000000000006485 Root 93 : 6.127041535804463 Change is -0.000000000000934 Root 94 : 6.130417190930364 Change is -0.000000000000339 Root 95 : 6.157081603391757 Change is -0.000000000000331 Root 96 : 6.159465482977397 Change is -0.000000000000144 Root 97 : 6.199331618922282 Change is -0.000000000000170 Root 98 : 6.219584309712223 Change is -0.000000000000164 Root 99 : 6.278337793430020 Change is -0.000000000179165 Root 100 : 6.297193663250874 Change is -0.000000000002546 Iteration 12 Dimension 739 NMult 10261 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000190640 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000076383 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000098988 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 not converged, maximum delta is 0.000001000002362 Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001818919 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001000129891 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000257677 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000046490 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000121708 Root 83 not converged, maximum delta is 0.000001001011686 Root 84 not converged, maximum delta is 0.000001002919852 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000307319 Root 90 not converged, maximum delta is 0.000001000016971 Root 91 not converged, maximum delta is 0.000001000458789 Root 92 not converged, maximum delta is 0.000001007226645 Root 93 not converged, maximum delta is 0.000001000488453 Root 94 not converged, maximum delta is 0.000001000036235 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000005334766661 Root 100 not converged, maximum delta is 0.000001000922938 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437678 Change is -0.000000000000054 Root 2 : 0.879666641305580 Change is 0.000000000000523 Root 3 : 1.262067395218639 Change is -0.000000000000203 Root 4 : 1.278512338761408 Change is 0.000000000000887 Root 5 : 1.569823465756745 Change is -0.000000000000660 Root 6 : 2.397375241215085 Change is -0.000000000000058 Root 7 : 2.403170648688337 Change is -0.000000000000432 Root 8 : 2.459710147095726 Change is -0.000000000000215 Root 9 : 2.608493175100899 Change is -0.000000000000188 Root 10 : 2.623556267384082 Change is -0.000000000000415 Root 11 : 2.633418801103296 Change is 0.000000000000117 Root 12 : 2.633927845500654 Change is -0.000000000000150 Root 13 : 2.637215966222576 Change is -0.000000000000096 Root 14 : 2.958271941737467 Change is -0.000000000000122 Root 15 : 2.960623557999765 Change is 0.000000000000017 Root 16 : 3.073883791264583 Change is 0.000000000000194 Root 17 : 3.251797783347399 Change is 0.000000000000008 Root 18 : 3.252149561931913 Change is 0.000000000000006 Root 19 : 3.255018631368760 Change is 0.000000000000009 Root 20 : 3.273130179419089 Change is -0.000000000000046 Root 21 : 3.438756965081044 Change is 0.000000000000116 Root 22 : 3.589299491599473 Change is -0.000000000000226 Root 23 : 3.681235206645298 Change is 0.000000000000040 Root 24 : 3.710340585086473 Change is -0.000000000000810 Root 25 : 3.721139930636421 Change is -0.000000000000013 Root 26 : 3.766371687910697 Change is -0.000000000000056 Root 27 : 3.871945556367340 Change is 0.000000000000021 Root 28 : 4.032223870281677 Change is -0.000000000000995 Root 29 : 4.034585342272530 Change is 0.000000000000041 Root 30 : 4.070860264907490 Change is -0.000000000000393 Root 31 : 4.128345307863057 Change is -0.000000000000149 Root 32 : 4.232456782388388 Change is -0.000000000000042 Root 33 : 4.248704941937082 Change is -0.000000000000054 Root 34 : 4.263755326761663 Change is -0.000000000000079 Root 35 : 4.267283000051793 Change is 0.000000000000000 Root 36 : 4.289231550723833 Change is -0.000000000000048 Root 37 : 4.405490772640249 Change is -0.000000000000097 Root 38 : 4.410872263764829 Change is -0.000000000000049 Root 39 : 4.445526417297490 Change is -0.000000000000048 Root 40 : 4.452597458306742 Change is -0.000000000000053 Root 41 : 4.458655852154473 Change is -0.000000000000066 Root 42 : 4.460080490553429 Change is -0.000000000000051 Root 43 : 4.583445369501858 Change is -0.000000000000124 Root 44 : 4.584109276511493 Change is 0.000000000000004 Root 45 : 4.585808618684078 Change is -0.000000000000111 Root 46 : 4.665285003694164 Change is 0.000000000000008 Root 47 : 4.709828455422230 Change is -0.000000000000041 Root 48 : 4.740061714184352 Change is -0.000000000000387 Root 49 : 4.748756711332970 Change is -0.000000000000033 Root 50 : 4.753079741120597 Change is 0.000000000000104 Root 51 : 4.757651993865013 Change is 0.000000000000003 Root 52 : 4.769405186000331 Change is 0.000000000000014 Root 53 : 4.879728777636779 Change is -0.000000000000070 Root 54 : 4.902335537520804 Change is 0.000000000000035 Root 55 : 4.911685567173345 Change is -0.000000000000017 Root 56 : 4.934773813415271 Change is -0.000000000000082 Root 57 : 4.963679596060425 Change is 0.000000000000011 Root 58 : 5.013685934616554 Change is -0.000000000000032 Root 59 : 5.017720537889431 Change is -0.000000000000162 Root 60 : 5.027910550030677 Change is -0.000000000000085 Root 61 : 5.062451436019436 Change is 0.000000000000022 Root 62 : 5.068581364972244 Change is 0.000000000000042 Root 63 : 5.076537217243444 Change is -0.000000000000035 Root 64 : 5.189708356688468 Change is 0.000000000000027 Root 65 : 5.233433756846680 Change is -0.000000000000057 Root 66 : 5.263467944264732 Change is -0.000000000000054 Root 67 : 5.282734393273485 Change is -0.000000000000020 Root 68 : 5.325664035930597 Change is 0.000000000000015 Root 69 : 5.342385715610918 Change is -0.000000000000140 Root 70 : 5.483523702854074 Change is 0.000000000000002 Root 71 : 5.497186053145211 Change is 0.000000000000048 Root 72 : 5.532203214110003 Change is -0.000000000000042 Root 73 : 5.620806990478037 Change is -0.000000000000017 Root 74 : 5.638023644591215 Change is -0.000000000000061 Root 75 : 5.638830711540217 Change is -0.000000000000070 Root 76 : 5.667133682463101 Change is -0.000000000000009 Root 77 : 5.673955397729040 Change is -0.000000000000044 Root 78 : 5.739325518521908 Change is -0.000000000000057 Root 79 : 5.751893481802789 Change is -0.000000000000042 Root 80 : 5.763152290831052 Change is -0.000000000000070 Root 81 : 5.785709452204805 Change is -0.000000000000118 Root 82 : 5.790985490531108 Change is -0.000000000000031 Root 83 : 5.877650989021935 Change is -0.000000000017912 Root 84 : 5.890179045114708 Change is -0.000000000012648 Root 85 : 5.942656796304005 Change is -0.000000000000086 Root 86 : 5.950936218606711 Change is -0.000000000000064 Root 87 : 6.024200952131006 Change is -0.000000000000068 Root 88 : 6.025133619007843 Change is -0.000000000000073 Root 89 : 6.033354976619418 Change is -0.000000000000079 Root 90 : 6.065643353520152 Change is -0.000000000000661 Root 91 : 6.071852350143030 Change is -0.000000000000696 Root 92 : 6.107183889892771 Change is -0.000000000055630 Root 93 : 6.127041535800706 Change is -0.000000000003757 Root 94 : 6.130417190929869 Change is -0.000000000000495 Root 95 : 6.157081603391497 Change is -0.000000000000261 Root 96 : 6.159465482977171 Change is -0.000000000000226 Root 97 : 6.199331618922158 Change is -0.000000000000124 Root 98 : 6.219584309712060 Change is -0.000000000000163 Root 99 : 6.278337793191440 Change is -0.000000000238580 Root 100 : 6.297193663245657 Change is -0.000000000005217 Iteration 13 Dimension 756 NMult 10278 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000103833 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000239488 Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000097249 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000003299 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000046282 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001003324671 Root 84 not converged, maximum delta is 0.000001003964847 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000118046 Root 91 not converged, maximum delta is 0.000001003356743 Root 92 not converged, maximum delta is 0.000001001430378 Root 93 not converged, maximum delta is 0.000001001310713 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000117782 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000003802464791 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437389 Change is -0.000000000000289 Root 2 : 0.879666641305342 Change is -0.000000000000238 Root 3 : 1.262067395218262 Change is -0.000000000000377 Root 4 : 1.278512338761420 Change is 0.000000000000012 Root 5 : 1.569823465757166 Change is 0.000000000000421 Root 6 : 2.397375241214396 Change is -0.000000000000689 Root 7 : 2.403170648688908 Change is 0.000000000000571 Root 8 : 2.459710147095421 Change is -0.000000000000304 Root 9 : 2.608493175101039 Change is 0.000000000000139 Root 10 : 2.623556267384335 Change is 0.000000000000253 Root 11 : 2.633418801103176 Change is -0.000000000000120 Root 12 : 2.633927845500632 Change is -0.000000000000022 Root 13 : 2.637215966222518 Change is -0.000000000000057 Root 14 : 2.958271941737538 Change is 0.000000000000070 Root 15 : 2.960623557999877 Change is 0.000000000000112 Root 16 : 3.073883791264475 Change is -0.000000000000108 Root 17 : 3.251797783347451 Change is 0.000000000000052 Root 18 : 3.252149561931915 Change is 0.000000000000003 Root 19 : 3.255018631368816 Change is 0.000000000000056 Root 20 : 3.273130179419035 Change is -0.000000000000054 Root 21 : 3.438756965080831 Change is -0.000000000000212 Root 22 : 3.589299491599360 Change is -0.000000000000113 Root 23 : 3.681235206645207 Change is -0.000000000000091 Root 24 : 3.710340585086358 Change is -0.000000000000114 Root 25 : 3.721139930636231 Change is -0.000000000000190 Root 26 : 3.766371687910568 Change is -0.000000000000129 Root 27 : 3.871945556367189 Change is -0.000000000000151 Root 28 : 4.032223870281602 Change is -0.000000000000075 Root 29 : 4.034585342272513 Change is -0.000000000000017 Root 30 : 4.070860264907396 Change is -0.000000000000094 Root 31 : 4.128345307863088 Change is 0.000000000000031 Root 32 : 4.232456782388206 Change is -0.000000000000182 Root 33 : 4.248704941937051 Change is -0.000000000000031 Root 34 : 4.263755326761641 Change is -0.000000000000022 Root 35 : 4.267283000051716 Change is -0.000000000000077 Root 36 : 4.289231550723665 Change is -0.000000000000168 Root 37 : 4.405490772640232 Change is -0.000000000000017 Root 38 : 4.410872263764852 Change is 0.000000000000023 Root 39 : 4.445526417297489 Change is -0.000000000000001 Root 40 : 4.452597458306753 Change is 0.000000000000012 Root 41 : 4.458655852154498 Change is 0.000000000000026 Root 42 : 4.460080490553587 Change is 0.000000000000159 Root 43 : 4.583445369501900 Change is 0.000000000000043 Root 44 : 4.584109276511464 Change is -0.000000000000029 Root 45 : 4.585808618684089 Change is 0.000000000000011 Root 46 : 4.665285003694108 Change is -0.000000000000056 Root 47 : 4.709828455422201 Change is -0.000000000000029 Root 48 : 4.740061714184137 Change is -0.000000000000214 Root 49 : 4.748756711332910 Change is -0.000000000000060 Root 50 : 4.753079741120543 Change is -0.000000000000054 Root 51 : 4.757651993865025 Change is 0.000000000000011 Root 52 : 4.769405186000285 Change is -0.000000000000047 Root 53 : 4.879728777636757 Change is -0.000000000000022 Root 54 : 4.902335537520811 Change is 0.000000000000007 Root 55 : 4.911685567173276 Change is -0.000000000000069 Root 56 : 4.934773813415239 Change is -0.000000000000032 Root 57 : 4.963679596060418 Change is -0.000000000000007 Root 58 : 5.013685934616518 Change is -0.000000000000035 Root 59 : 5.017720537889380 Change is -0.000000000000051 Root 60 : 5.027910550030680 Change is 0.000000000000003 Root 61 : 5.062451436019378 Change is -0.000000000000057 Root 62 : 5.068581364972249 Change is 0.000000000000004 Root 63 : 5.076537217243187 Change is -0.000000000000257 Root 64 : 5.189708356688452 Change is -0.000000000000016 Root 65 : 5.233433756846485 Change is -0.000000000000196 Root 66 : 5.263467944264719 Change is -0.000000000000013 Root 67 : 5.282734393273452 Change is -0.000000000000034 Root 68 : 5.325664035930560 Change is -0.000000000000036 Root 69 : 5.342385715610919 Change is 0.000000000000001 Root 70 : 5.483523702854106 Change is 0.000000000000031 Root 71 : 5.497186053145134 Change is -0.000000000000077 Root 72 : 5.532203214110055 Change is 0.000000000000052 Root 73 : 5.620806990478068 Change is 0.000000000000031 Root 74 : 5.638023644591212 Change is -0.000000000000003 Root 75 : 5.638830711540313 Change is 0.000000000000096 Root 76 : 5.667133682463124 Change is 0.000000000000023 Root 77 : 5.673955397729069 Change is 0.000000000000028 Root 78 : 5.739325518521907 Change is -0.000000000000001 Root 79 : 5.751893481802746 Change is -0.000000000000043 Root 80 : 5.763152290831083 Change is 0.000000000000030 Root 81 : 5.785709452204834 Change is 0.000000000000029 Root 82 : 5.790985490530280 Change is -0.000000000000829 Root 83 : 5.877650989007080 Change is -0.000000000014855 Root 84 : 5.890179045106826 Change is -0.000000000007882 Root 85 : 5.942656796304042 Change is 0.000000000000036 Root 86 : 5.950936218606679 Change is -0.000000000000032 Root 87 : 6.024200952130948 Change is -0.000000000000058 Root 88 : 6.025133619007767 Change is -0.000000000000076 Root 89 : 6.033354976618962 Change is -0.000000000000456 Root 90 : 6.065643353518444 Change is -0.000000000001708 Root 91 : 6.071852350141739 Change is -0.000000000001291 Root 92 : 6.107183889880281 Change is -0.000000000012490 Root 93 : 6.127041535799376 Change is -0.000000000001330 Root 94 : 6.130417190929087 Change is -0.000000000000781 Root 95 : 6.157081603391637 Change is 0.000000000000140 Root 96 : 6.159465482977161 Change is -0.000000000000010 Root 97 : 6.199331618922047 Change is -0.000000000000111 Root 98 : 6.219584309712048 Change is -0.000000000000012 Root 99 : 6.278337793036039 Change is -0.000000000155401 Root 100 : 6.297193663243073 Change is -0.000000000002584 Iteration 14 Dimension 768 NMult 10290 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000018842 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001004359791 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000011861 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000003298 Root 52 not converged, maximum delta is 0.000001000018701 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000288377 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000279107 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000024432 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000249927 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001002661145 Root 84 not converged, maximum delta is 0.000001003958879 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002062295 Root 91 not converged, maximum delta is 0.000001000099572 Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 not converged, maximum delta is 0.000001000655002 Root 99 not converged, maximum delta is 0.000001694425153 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437608 Change is 0.000000000000219 Root 2 : 0.879666641305496 Change is 0.000000000000155 Root 3 : 1.262067395218169 Change is -0.000000000000093 Root 4 : 1.278512338760940 Change is -0.000000000000480 Root 5 : 1.569823465756766 Change is -0.000000000000400 Root 6 : 2.397375241214220 Change is -0.000000000000175 Root 7 : 2.403170648688929 Change is 0.000000000000022 Root 8 : 2.459710147095262 Change is -0.000000000000159 Root 9 : 2.608493175100884 Change is -0.000000000000155 Root 10 : 2.623556267384195 Change is -0.000000000000140 Root 11 : 2.633418801103080 Change is -0.000000000000096 Root 12 : 2.633927845500416 Change is -0.000000000000216 Root 13 : 2.637215966222392 Change is -0.000000000000127 Root 14 : 2.958271941737431 Change is -0.000000000000107 Root 15 : 2.960623557999321 Change is -0.000000000000556 Root 16 : 3.073883791264328 Change is -0.000000000000147 Root 17 : 3.251797783347300 Change is -0.000000000000151 Root 18 : 3.252149561931832 Change is -0.000000000000083 Root 19 : 3.255018631368674 Change is -0.000000000000143 Root 20 : 3.273130179418985 Change is -0.000000000000050 Root 21 : 3.438756965080898 Change is 0.000000000000066 Root 22 : 3.589299491599466 Change is 0.000000000000106 Root 23 : 3.681235206645096 Change is -0.000000000000111 Root 24 : 3.710340585086040 Change is -0.000000000000318 Root 25 : 3.721139930636218 Change is -0.000000000000013 Root 26 : 3.766371687910457 Change is -0.000000000000112 Root 27 : 3.871945556367219 Change is 0.000000000000029 Root 28 : 4.032223870281564 Change is -0.000000000000039 Root 29 : 4.034585342272380 Change is -0.000000000000134 Root 30 : 4.070860264907416 Change is 0.000000000000020 Root 31 : 4.128345307863072 Change is -0.000000000000016 Root 32 : 4.232456782388221 Change is 0.000000000000016 Root 33 : 4.248704941937014 Change is -0.000000000000037 Root 34 : 4.263755326761580 Change is -0.000000000000060 Root 35 : 4.267283000051805 Change is 0.000000000000088 Root 36 : 4.289231550723857 Change is 0.000000000000192 Root 37 : 4.405490772638805 Change is -0.000000000001427 Root 38 : 4.410872263764795 Change is -0.000000000000057 Root 39 : 4.445526417297397 Change is -0.000000000000093 Root 40 : 4.452597458306685 Change is -0.000000000000069 Root 41 : 4.458655852154413 Change is -0.000000000000085 Root 42 : 4.460080490553374 Change is -0.000000000000212 Root 43 : 4.583445369501840 Change is -0.000000000000060 Root 44 : 4.584109276511408 Change is -0.000000000000056 Root 45 : 4.585808618684032 Change is -0.000000000000057 Root 46 : 4.665285003694091 Change is -0.000000000000017 Root 47 : 4.709828455422181 Change is -0.000000000000020 Root 48 : 4.740061714184090 Change is -0.000000000000048 Root 49 : 4.748756711332857 Change is -0.000000000000053 Root 50 : 4.753079741120537 Change is -0.000000000000006 Root 51 : 4.757651993864970 Change is -0.000000000000055 Root 52 : 4.769405186000236 Change is -0.000000000000049 Root 53 : 4.879728777636799 Change is 0.000000000000043 Root 54 : 4.902335537520767 Change is -0.000000000000043 Root 55 : 4.911685567173293 Change is 0.000000000000017 Root 56 : 4.934773813415215 Change is -0.000000000000023 Root 57 : 4.963679596060353 Change is -0.000000000000066 Root 58 : 5.013685934616485 Change is -0.000000000000033 Root 59 : 5.017720537889253 Change is -0.000000000000127 Root 60 : 5.027910550030628 Change is -0.000000000000051 Root 61 : 5.062451436019392 Change is 0.000000000000014 Root 62 : 5.068581364972195 Change is -0.000000000000054 Root 63 : 5.076537217243168 Change is -0.000000000000018 Root 64 : 5.189708356688374 Change is -0.000000000000077 Root 65 : 5.233433756846424 Change is -0.000000000000060 Root 66 : 5.263467944264698 Change is -0.000000000000021 Root 67 : 5.282734393273436 Change is -0.000000000000016 Root 68 : 5.325664035930510 Change is -0.000000000000051 Root 69 : 5.342385715610834 Change is -0.000000000000085 Root 70 : 5.483523702853991 Change is -0.000000000000115 Root 71 : 5.497186053145075 Change is -0.000000000000059 Root 72 : 5.532203214109916 Change is -0.000000000000140 Root 73 : 5.620806990477909 Change is -0.000000000000159 Root 74 : 5.638023644591109 Change is -0.000000000000103 Root 75 : 5.638830711540018 Change is -0.000000000000295 Root 76 : 5.667133682463009 Change is -0.000000000000115 Root 77 : 5.673955397728887 Change is -0.000000000000182 Root 78 : 5.739325518521820 Change is -0.000000000000087 Root 79 : 5.751893481802658 Change is -0.000000000000088 Root 80 : 5.763152290830966 Change is -0.000000000000116 Root 81 : 5.785709452204730 Change is -0.000000000000103 Root 82 : 5.790985490530202 Change is -0.000000000000077 Root 83 : 5.877650989000488 Change is -0.000000000006592 Root 84 : 5.890179045103946 Change is -0.000000000002880 Root 85 : 5.942656796303964 Change is -0.000000000000077 Root 86 : 5.950936218606676 Change is -0.000000000000003 Root 87 : 6.024200952130855 Change is -0.000000000000092 Root 88 : 6.025133619007694 Change is -0.000000000000073 Root 89 : 6.033354976618894 Change is -0.000000000000068 Root 90 : 6.065643353513190 Change is -0.000000000005254 Root 91 : 6.071852350140950 Change is -0.000000000000790 Root 92 : 6.107183889878178 Change is -0.000000000002103 Root 93 : 6.127041535799080 Change is -0.000000000000296 Root 94 : 6.130417190928925 Change is -0.000000000000163 Root 95 : 6.157081603391451 Change is -0.000000000000185 Root 96 : 6.159465482977075 Change is -0.000000000000086 Root 97 : 6.199331618921947 Change is -0.000000000000100 Root 98 : 6.219584309712020 Change is -0.000000000000029 Root 99 : 6.278337792974352 Change is -0.000000000061687 Root 100 : 6.297193663242743 Change is -0.000000000000330 Iteration 15 Dimension 782 NMult 10304 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000619800 Root 5 not converged, maximum delta is 0.000001000040431 Root 6 has converged. Root 7 has converged. Root 8 not converged, maximum delta is 0.000001000005551 Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000156791 Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.000001000006865 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000004493 Root 38 not converged, maximum delta is 0.000001000311833 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000052461 Root 48 not converged, maximum delta is 0.000001000170973 Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000058214 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000018699 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000033676 Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000369104 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000008835 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000073015 Root 83 not converged, maximum delta is 0.000001000055476 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003160356 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000074555 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001005956487 Root 100 not converged, maximum delta is 0.000001000016960 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437254 Change is -0.000000000000354 Root 2 : 0.879666641305594 Change is 0.000000000000098 Root 3 : 1.262067395218000 Change is -0.000000000000169 Root 4 : 1.278512338760433 Change is -0.000000000000507 Root 5 : 1.569823465757692 Change is 0.000000000000926 Root 6 : 2.397375241214459 Change is 0.000000000000239 Root 7 : 2.403170648688277 Change is -0.000000000000652 Root 8 : 2.459710147095210 Change is -0.000000000000053 Root 9 : 2.608493175100538 Change is -0.000000000000346 Root 10 : 2.623556267384329 Change is 0.000000000000133 Root 11 : 2.633418801103053 Change is -0.000000000000027 Root 12 : 2.633927845500643 Change is 0.000000000000226 Root 13 : 2.637215966222362 Change is -0.000000000000030 Root 14 : 2.958271941737400 Change is -0.000000000000031 Root 15 : 2.960623557999347 Change is 0.000000000000026 Root 16 : 3.073883791264204 Change is -0.000000000000123 Root 17 : 3.251797783347335 Change is 0.000000000000035 Root 18 : 3.252149561931743 Change is -0.000000000000089 Root 19 : 3.255018631368607 Change is -0.000000000000066 Root 20 : 3.273130179419018 Change is 0.000000000000034 Root 21 : 3.438756965080925 Change is 0.000000000000027 Root 22 : 3.589299491599288 Change is -0.000000000000177 Root 23 : 3.681235206645149 Change is 0.000000000000053 Root 24 : 3.710340585086145 Change is 0.000000000000104 Root 25 : 3.721139930636270 Change is 0.000000000000052 Root 26 : 3.766371687910552 Change is 0.000000000000095 Root 27 : 3.871945556367194 Change is -0.000000000000025 Root 28 : 4.032223870281539 Change is -0.000000000000025 Root 29 : 4.034585342272412 Change is 0.000000000000032 Root 30 : 4.070860264907428 Change is 0.000000000000012 Root 31 : 4.128345307862774 Change is -0.000000000000298 Root 32 : 4.232456782388160 Change is -0.000000000000060 Root 33 : 4.248704941937028 Change is 0.000000000000014 Root 34 : 4.263755326761563 Change is -0.000000000000017 Root 35 : 4.267283000051636 Change is -0.000000000000168 Root 36 : 4.289231550723746 Change is -0.000000000000111 Root 37 : 4.405490772638780 Change is -0.000000000000025 Root 38 : 4.410872263764784 Change is -0.000000000000012 Root 39 : 4.445526417297370 Change is -0.000000000000026 Root 40 : 4.452597458306742 Change is 0.000000000000057 Root 41 : 4.458655852154379 Change is -0.000000000000033 Root 42 : 4.460080490553292 Change is -0.000000000000083 Root 43 : 4.583445369501944 Change is 0.000000000000104 Root 44 : 4.584109276511360 Change is -0.000000000000048 Root 45 : 4.585808618684056 Change is 0.000000000000023 Root 46 : 4.665285003694032 Change is -0.000000000000060 Root 47 : 4.709828455422063 Change is -0.000000000000118 Root 48 : 4.740061714184078 Change is -0.000000000000012 Root 49 : 4.748756711332946 Change is 0.000000000000089 Root 50 : 4.753079741120492 Change is -0.000000000000046 Root 51 : 4.757651993864656 Change is -0.000000000000313 Root 52 : 4.769405185999605 Change is -0.000000000000631 Root 53 : 4.879728777636724 Change is -0.000000000000076 Root 54 : 4.902335537520705 Change is -0.000000000000063 Root 55 : 4.911685567173330 Change is 0.000000000000037 Root 56 : 4.934773813415159 Change is -0.000000000000056 Root 57 : 4.963679596060359 Change is 0.000000000000007 Root 58 : 5.013685934616554 Change is 0.000000000000068 Root 59 : 5.017720537889330 Change is 0.000000000000077 Root 60 : 5.027910550030621 Change is -0.000000000000008 Root 61 : 5.062451436019398 Change is 0.000000000000005 Root 62 : 5.068581364972261 Change is 0.000000000000066 Root 63 : 5.076537217243153 Change is -0.000000000000015 Root 64 : 5.189708356688329 Change is -0.000000000000045 Root 65 : 5.233433756846183 Change is -0.000000000000241 Root 66 : 5.263467944264671 Change is -0.000000000000026 Root 67 : 5.282734393273424 Change is -0.000000000000011 Root 68 : 5.325664035930522 Change is 0.000000000000012 Root 69 : 5.342385715610863 Change is 0.000000000000029 Root 70 : 5.483523702853971 Change is -0.000000000000020 Root 71 : 5.497186053145006 Change is -0.000000000000069 Root 72 : 5.532203214109900 Change is -0.000000000000015 Root 73 : 5.620806990477371 Change is -0.000000000000539 Root 74 : 5.638023644591116 Change is 0.000000000000008 Root 75 : 5.638830711539237 Change is -0.000000000000782 Root 76 : 5.667133682463110 Change is 0.000000000000100 Root 77 : 5.673955397728941 Change is 0.000000000000054 Root 78 : 5.739325518521817 Change is -0.000000000000002 Root 79 : 5.751893481802582 Change is -0.000000000000076 Root 80 : 5.763152290831063 Change is 0.000000000000097 Root 81 : 5.785709452204765 Change is 0.000000000000035 Root 82 : 5.790985490530212 Change is 0.000000000000010 Root 83 : 5.877650988998176 Change is -0.000000000002312 Root 84 : 5.890179045103780 Change is -0.000000000000166 Root 85 : 5.942656796303928 Change is -0.000000000000036 Root 86 : 5.950936218606750 Change is 0.000000000000074 Root 87 : 6.024200952130818 Change is -0.000000000000038 Root 88 : 6.025133619007732 Change is 0.000000000000038 Root 89 : 6.033354976618975 Change is 0.000000000000081 Root 90 : 6.065643353503925 Change is -0.000000000009265 Root 91 : 6.071852350140595 Change is -0.000000000000355 Root 92 : 6.107183889878200 Change is 0.000000000000021 Root 93 : 6.127041535799115 Change is 0.000000000000035 Root 94 : 6.130417190928966 Change is 0.000000000000041 Root 95 : 6.157081603391417 Change is -0.000000000000035 Root 96 : 6.159465482977145 Change is 0.000000000000070 Root 97 : 6.199331618921815 Change is -0.000000000000131 Root 98 : 6.219584309711546 Change is -0.000000000000474 Root 99 : 6.278337792947847 Change is -0.000000000026505 Root 100 : 6.297193663242625 Change is -0.000000000000117 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 120 NMult 10424 Excitation Energies [eV] at current iteration: Root 1 : 0.864232195812965 Root 2 : 0.879666808557484 Root 3 : 1.262067549622265 Root 4 : 1.278512485512093 Root 5 : 1.569823625726952 Root 6 : 2.397375399121108 Root 7 : 2.403170790138807 Root 8 : 2.459710297737815 Root 9 : 2.608493339476708 Root 10 : 2.623556434433036 Root 11 : 2.633418945244812 Root 12 : 2.633927979128010 Root 13 : 2.637216112277735 Root 14 : 2.958272083462077 Root 15 : 2.960623697967312 Root 16 : 3.073883947813727 Root 17 : 3.251797911395379 Root 18 : 3.252149696381224 Root 19 : 3.255018761242189 Root 20 : 3.273130338331045 Root 21 : 3.438757117545148 Root 22 : 3.589299635462330 Root 23 : 3.681235364017585 Root 24 : 3.710340738817156 Root 25 : 3.721140076847099 Root 26 : 3.766371836874227 Root 27 : 3.871945715871988 Root 28 : 4.032224019260991 Root 29 : 4.034585482216307 Root 30 : 4.070860413997498 Root 31 : 4.128345454314635 Root 32 : 4.232456948121039 Root 33 : 4.248705099327559 Root 34 : 4.263755466851134 Root 35 : 4.267283140409725 Root 36 : 4.289231707574909 Root 37 : 4.405490949193797 Root 38 : 4.410872429927548 Root 39 : 4.445526562044289 Root 40 : 4.452597591214604 Root 41 : 4.458655968769245 Root 42 : 4.460080652866318 Root 43 : 4.583445507089994 Root 44 : 4.584109405122565 Root 45 : 4.585808731502354 Root 46 : 4.665285149617763 Root 47 : 4.709828610398494 Root 48 : 4.740061877559493 Root 49 : 4.748756859329907 Root 50 : 4.753079893804420 Root 51 : 4.757652153018957 Root 52 : 4.769405334898708 Root 53 : 4.879728907189211 Root 54 : 4.902335688033783 Root 55 : 4.911685713683329 Root 56 : 4.934773976247736 Root 57 : 4.963679751886117 Root 58 : 5.013686078739153 Root 59 : 5.017720685700352 Root 60 : 5.027910706504235 Root 61 : 5.062451582263273 Root 62 : 5.068581506718573 Root 63 : 5.076537375725406 Root 64 : 5.189708509074520 Root 65 : 5.233433902857061 Root 66 : 5.263468087481734 Root 67 : 5.282734533024577 Root 68 : 5.325664184135429 Root 69 : 5.342385868882059 Root 70 : 5.483523871486272 Root 71 : 5.497186215806861 Root 72 : 5.532203366965494 Root 73 : 5.620807137431713 Root 74 : 5.638023797041507 Root 75 : 5.638830878909664 Root 76 : 5.667133829356580 Root 77 : 5.673955564189349 Root 78 : 5.739325681809589 Root 79 : 5.751893640437586 Root 80 : 5.763152460682398 Root 81 : 5.785709604679563 Root 82 : 5.790985637883693 Root 83 : 5.877651145164771 Root 84 : 5.890179193771640 Root 85 : 5.942656962748567 Root 86 : 5.950936377521883 Root 87 : 6.024201098967571 Root 88 : 6.025133747042368 Root 89 : 6.033355123613909 Root 90 : 6.065643505115016 Root 91 : 6.071852507779434 Root 92 : 6.107184049682089 Root 93 : 6.127041667765043 Root 94 : 6.130417329307607 Root 95 : 6.157081742601438 Root 96 : 6.159465625061607 Root 97 : 6.199331770971074 Root 98 : 6.219584453004726 Root 99 : 6.278337949191861 Root 100 : 6.297193792324901 Iteration 2 Dimension 220 NMult 10524 Root 1 not converged, maximum delta is 0.000001062530054 Root 2 not converged, maximum delta is 0.000001057127453 Root 3 not converged, maximum delta is 0.000001057620725 Root 4 not converged, maximum delta is 0.000001083118252 Root 5 not converged, maximum delta is 0.000001053091039 Root 6 not converged, maximum delta is 0.000001094868771 Root 7 not converged, maximum delta is 0.000001065081028 Root 8 not converged, maximum delta is 0.000001135891005 Root 9 not converged, maximum delta is 0.000001069186624 Root 10 not converged, maximum delta is 0.000001061312497 Root 11 not converged, maximum delta is 0.000007760966423 Root 12 not converged, maximum delta is 0.000008145307300 Root 13 not converged, maximum delta is 0.000001029567546 Root 14 not converged, maximum delta is 0.000001066657692 Root 15 not converged, maximum delta is 0.000001130656216 Root 16 not converged, maximum delta is 0.000001175127650 Root 17 not converged, maximum delta is 0.000002589672242 Root 18 not converged, maximum delta is 0.000002681281694 Root 19 not converged, maximum delta is 0.000002303419427 Root 20 not converged, maximum delta is 0.000001040980001 Root 21 not converged, maximum delta is 0.000001145044566 Root 22 not converged, maximum delta is 0.000001099454341 Root 23 not converged, maximum delta is 0.000001118343149 Root 24 not converged, maximum delta is 0.000001052259949 Root 25 not converged, maximum delta is 0.000001289519443 Root 26 not converged, maximum delta is 0.000001034384582 Root 27 not converged, maximum delta is 0.000001050287660 Root 28 not converged, maximum delta is 0.000001059193427 Root 29 not converged, maximum delta is 0.000001130506038 Root 30 not converged, maximum delta is 0.000001074703115 Root 31 not converged, maximum delta is 0.000001063613022 Root 32 not converged, maximum delta is 0.000001112712194 Root 33 not converged, maximum delta is 0.000001047502547 Root 34 not converged, maximum delta is 0.000001060402630 Root 35 not converged, maximum delta is 0.000001111120724 Root 36 not converged, maximum delta is 0.000001095022578 Root 37 not converged, maximum delta is 0.000001448469374 Root 38 not converged, maximum delta is 0.000001444697801 Root 39 not converged, maximum delta is 0.000024100986301 Root 40 not converged, maximum delta is 0.000002052382234 Root 41 not converged, maximum delta is 0.000002690055112 Root 42 not converged, maximum delta is 0.000003325863116 Root 43 not converged, maximum delta is 0.000011420138334 Root 44 not converged, maximum delta is 0.000011794068978 Root 45 not converged, maximum delta is 0.000003471732391 Root 46 not converged, maximum delta is 0.000001106622814 Root 47 not converged, maximum delta is 0.000001059833012 Root 48 not converged, maximum delta is 0.000001072314312 Root 49 not converged, maximum delta is 0.000001137711244 Root 50 not converged, maximum delta is 0.000001085854079 Root 51 not converged, maximum delta is 0.000001132844771 Root 52 not converged, maximum delta is 0.000001049441479 Root 53 not converged, maximum delta is 0.000001142820041 Root 54 not converged, maximum delta is 0.000001108692728 Root 55 not converged, maximum delta is 0.000001119998805 Root 56 not converged, maximum delta is 0.000001057464694 Root 57 not converged, maximum delta is 0.000001080168131 Root 58 not converged, maximum delta is 0.000002836488865 Root 59 not converged, maximum delta is 0.000002502783120 Root 60 not converged, maximum delta is 0.000001065823487 Root 61 not converged, maximum delta is 0.000001034980379 Root 62 not converged, maximum delta is 0.000001138929106 Root 63 not converged, maximum delta is 0.000001045542634 Root 64 not converged, maximum delta is 0.000001036747033 Root 65 not converged, maximum delta is 0.000001120354375 Root 66 not converged, maximum delta is 0.000001077844735 Root 67 not converged, maximum delta is 0.000001160665462 Root 68 not converged, maximum delta is 0.000001151412176 Root 69 not converged, maximum delta is 0.000001592581055 Root 70 not converged, maximum delta is 0.000001080965210 Root 71 not converged, maximum delta is 0.000001061455063 Root 72 not converged, maximum delta is 0.000001120436383 Root 73 not converged, maximum delta is 0.000001095936769 Root 74 not converged, maximum delta is 0.000001522645352 Root 75 not converged, maximum delta is 0.000001925292555 Root 76 not converged, maximum delta is 0.000001114934248 Root 77 not converged, maximum delta is 0.000001054726293 Root 78 not converged, maximum delta is 0.000001521308755 Root 79 not converged, maximum delta is 0.000001057661972 Root 80 not converged, maximum delta is 0.000001392137912 Root 81 not converged, maximum delta is 0.000001110214036 Root 82 not converged, maximum delta is 0.000001259925330 Root 83 not converged, maximum delta is 0.000007498546460 Root 84 not converged, maximum delta is 0.000001147687721 Root 85 not converged, maximum delta is 0.000002299045692 Root 86 not converged, maximum delta is 0.000003052927958 Root 87 not converged, maximum delta is 0.000003197012465 Root 88 not converged, maximum delta is 0.000001263032813 Root 89 not converged, maximum delta is 0.000001855823949 Root 90 not converged, maximum delta is 0.000003331259908 Root 91 not converged, maximum delta is 0.000008747726054 Root 92 not converged, maximum delta is 0.000021836136631 Root 93 not converged, maximum delta is 0.000001044226121 Root 94 not converged, maximum delta is 0.000001907686813 Root 95 not converged, maximum delta is 0.000001045089136 Root 96 not converged, maximum delta is 0.000001024213470 Root 97 not converged, maximum delta is 0.000001056655799 Root 98 not converged, maximum delta is 0.000001046877893 Root 99 not converged, maximum delta is 0.000009610759643 Root 100 not converged, maximum delta is 0.000003430955097 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036780425 Change is -0.000000159032540 Root 2 : 0.879666641713848 Change is -0.000000166843636 Root 3 : 1.262067395618962 Change is -0.000000154003303 Root 4 : 1.278512339196115 Change is -0.000000146315979 Root 5 : 1.569823466208321 Change is -0.000000159518631 Root 6 : 2.397375241582039 Change is -0.000000157539068 Root 7 : 2.403170649051217 Change is -0.000000141087590 Root 8 : 2.459710147682783 Change is -0.000000150055032 Root 9 : 2.608493175443647 Change is -0.000000164033061 Root 10 : 2.623556267759787 Change is -0.000000166673249 Root 11 : 2.633418801381829 Change is -0.000000143862982 Root 12 : 2.633927845731866 Change is -0.000000133396144 Root 13 : 2.637215966498481 Change is -0.000000145779254 Root 14 : 2.958271942001538 Change is -0.000000141460540 Root 15 : 2.960623558350032 Change is -0.000000139617280 Root 16 : 3.073883791645176 Change is -0.000000156168550 Root 17 : 3.251797783508738 Change is -0.000000127886642 Root 18 : 3.252149562165180 Change is -0.000000134216044 Root 19 : 3.255018631633638 Change is -0.000000129608551 Root 20 : 3.273130179762393 Change is -0.000000158568651 Root 21 : 3.438756965407431 Change is -0.000000152137717 Root 22 : 3.589299492192995 Change is -0.000000143269336 Root 23 : 3.681235207134444 Change is -0.000000156883141 Root 24 : 3.710340585548283 Change is -0.000000153268873 Root 25 : 3.721139931005069 Change is -0.000000145842030 Root 26 : 3.766371688348770 Change is -0.000000148525457 Root 27 : 3.871945556772267 Change is -0.000000159099721 Root 28 : 4.032223870619632 Change is -0.000000148641359 Root 29 : 4.034585342589492 Change is -0.000000139626815 Root 30 : 4.070860265423812 Change is -0.000000148573686 Root 31 : 4.128345308365485 Change is -0.000000145949150 Root 32 : 4.232456782949606 Change is -0.000000165171433 Root 33 : 4.248704942322655 Change is -0.000000157004905 Root 34 : 4.263755327006578 Change is -0.000000139844556 Root 35 : 4.267283000321789 Change is -0.000000140087936 Root 36 : 4.289231551098072 Change is -0.000000156476837 Root 37 : 4.405490773158407 Change is -0.000000176035390 Root 38 : 4.410872264148598 Change is -0.000000165778951 Root 39 : 4.445526428970446 Change is -0.000000133073843 Root 40 : 4.452597458602764 Change is -0.000000132611840 Root 41 : 4.458655852366834 Change is -0.000000116402410 Root 42 : 4.460080491010223 Change is -0.000000161856095 Root 43 : 4.583445369681652 Change is -0.000000137408342 Root 44 : 4.584109276712766 Change is -0.000000128409799 Root 45 : 4.585808618872345 Change is -0.000000112630008 Root 46 : 4.665285004125990 Change is -0.000000145491773 Root 47 : 4.709828455850562 Change is -0.000000154547933 Root 48 : 4.740061714579038 Change is -0.000000162980456 Root 49 : 4.748756711729238 Change is -0.000000147600670 Root 50 : 4.753079741544399 Change is -0.000000152260022 Root 51 : 4.757651994226719 Change is -0.000000158792238 Root 52 : 4.769405186456742 Change is -0.000000148441966 Root 53 : 4.879728778220232 Change is -0.000000128968979 Root 54 : 4.902335538172315 Change is -0.000000149861468 Root 55 : 4.911685567560903 Change is -0.000000146122425 Root 56 : 4.934773813869826 Change is -0.000000162377910 Root 57 : 4.963679596494924 Change is -0.000000155391193 Root 58 : 5.013685935014821 Change is -0.000000143724332 Root 59 : 5.017720538301321 Change is -0.000000147399031 Root 60 : 5.027910550398825 Change is -0.000000156105410 Root 61 : 5.062451436318802 Change is -0.000000145944472 Root 62 : 5.068581365273832 Change is -0.000000141444741 Root 63 : 5.076537217664439 Change is -0.000000158060968 Root 64 : 5.189708357073703 Change is -0.000000152000817 Root 65 : 5.233433757438720 Change is -0.000000145418342 Root 66 : 5.263467944698225 Change is -0.000000142783510 Root 67 : 5.282734393759829 Change is -0.000000139264748 Root 68 : 5.325664036347197 Change is -0.000000147788232 Root 69 : 5.342385716092180 Change is -0.000000152789879 Root 70 : 5.483523703298322 Change is -0.000000168187950 Root 71 : 5.497186053673545 Change is -0.000000162133317 Root 72 : 5.532203214537731 Change is -0.000000152427763 Root 73 : 5.620806990829633 Change is -0.000000146602081 Root 74 : 5.638023644929839 Change is -0.000000152111668 Root 75 : 5.638830712085737 Change is -0.000000166823926 Root 76 : 5.667133682892478 Change is -0.000000146464102 Root 77 : 5.673955398154409 Change is -0.000000166034940 Root 78 : 5.739325519015935 Change is -0.000000162793654 Root 79 : 5.751893482187798 Change is -0.000000158249788 Root 80 : 5.763152291447506 Change is -0.000000169234891 Root 81 : 5.785709452616918 Change is -0.000000152062645 Root 82 : 5.790985490989523 Change is -0.000000146894170 Root 83 : 5.877650995394679 Change is -0.000000149770092 Root 84 : 5.890179045540676 Change is -0.000000148230965 Root 85 : 5.942656796990247 Change is -0.000000165758320 Root 86 : 5.950936219107140 Change is -0.000000158414743 Root 87 : 6.024200952650967 Change is -0.000000146316603 Root 88 : 6.025133619324988 Change is -0.000000127717380 Root 89 : 6.033354977069378 Change is -0.000000146544530 Root 90 : 6.065643354463700 Change is -0.000000150651317 Root 91 : 6.071852351794391 Change is -0.000000155985044 Root 92 : 6.107183983505990 Change is -0.000000066176099 Root 93 : 6.127041536107040 Change is -0.000000131658004 Root 94 : 6.130417191518613 Change is -0.000000137788994 Root 95 : 6.157081603692586 Change is -0.000000138908852 Root 96 : 6.159465483271383 Change is -0.000000141790224 Root 97 : 6.199331619303642 Change is -0.000000151667431 Root 98 : 6.219584310032422 Change is -0.000000142972304 Root 99 : 6.278337796762412 Change is -0.000000152429448 Root 100 : 6.297193663803816 Change is -0.000000128521085 Iteration 3 Dimension 320 NMult 10624 Root 1 not converged, maximum delta is 0.000001064437977 Root 2 not converged, maximum delta is 0.000001059759410 Root 3 not converged, maximum delta is 0.000001035986679 Root 4 not converged, maximum delta is 0.000001061419522 Root 5 not converged, maximum delta is 0.000001067873109 Root 6 not converged, maximum delta is 0.000001076484991 Root 7 not converged, maximum delta is 0.000001027761873 Root 8 not converged, maximum delta is 0.000001079351649 Root 9 not converged, maximum delta is 0.000001051273834 Root 10 not converged, maximum delta is 0.000001034032886 Root 11 not converged, maximum delta is 0.000001025386464 Root 12 not converged, maximum delta is 0.000001036456431 Root 13 not converged, maximum delta is 0.000001031709413 Root 14 not converged, maximum delta is 0.000001031857701 Root 15 not converged, maximum delta is 0.000001037317492 Root 16 not converged, maximum delta is 0.000001044820851 Root 17 not converged, maximum delta is 0.000001028339319 Root 18 not converged, maximum delta is 0.000001032045024 Root 19 not converged, maximum delta is 0.000001025831311 Root 20 not converged, maximum delta is 0.000001027236993 Root 21 not converged, maximum delta is 0.000001030655614 Root 22 not converged, maximum delta is 0.000001075630283 Root 23 not converged, maximum delta is 0.000001055910438 Root 24 not converged, maximum delta is 0.000001034775201 Root 25 not converged, maximum delta is 0.000001053159079 Root 26 not converged, maximum delta is 0.000001033244445 Root 27 not converged, maximum delta is 0.000001049258378 Root 28 not converged, maximum delta is 0.000001038121751 Root 29 not converged, maximum delta is 0.000001053383357 Root 30 not converged, maximum delta is 0.000001059093883 Root 31 not converged, maximum delta is 0.000001062848901 Root 32 not converged, maximum delta is 0.000001081811110 Root 33 not converged, maximum delta is 0.000001042320199 Root 34 not converged, maximum delta is 0.000001024008058 Root 35 not converged, maximum delta is 0.000001043905427 Root 36 not converged, maximum delta is 0.000001027173289 Root 37 not converged, maximum delta is 0.000001064504946 Root 38 not converged, maximum delta is 0.000001049601164 Root 39 not converged, maximum delta is 0.000023961440899 Root 40 not converged, maximum delta is 0.000001080911618 Root 41 not converged, maximum delta is 0.000001027365145 Root 42 not converged, maximum delta is 0.000001151714917 Root 43 not converged, maximum delta is 0.000001022602936 Root 44 not converged, maximum delta is 0.000001026410024 Root 45 not converged, maximum delta is 0.000001030079757 Root 46 not converged, maximum delta is 0.000001037136880 Root 47 not converged, maximum delta is 0.000001059248945 Root 48 not converged, maximum delta is 0.000001034511513 Root 49 not converged, maximum delta is 0.000001039110128 Root 50 not converged, maximum delta is 0.000001083481460 Root 51 not converged, maximum delta is 0.000001087593473 Root 52 not converged, maximum delta is 0.000001047471301 Root 53 not converged, maximum delta is 0.000001049766669 Root 54 not converged, maximum delta is 0.000001096535624 Root 55 not converged, maximum delta is 0.000001036590579 Root 56 not converged, maximum delta is 0.000001039386590 Root 57 not converged, maximum delta is 0.000001056706314 Root 58 not converged, maximum delta is 0.000001036750469 Root 59 not converged, maximum delta is 0.000001060253649 Root 60 not converged, maximum delta is 0.000001046334155 Root 61 not converged, maximum delta is 0.000001032931752 Root 62 not converged, maximum delta is 0.000001032063743 Root 63 not converged, maximum delta is 0.000001041539498 Root 64 not converged, maximum delta is 0.000001040919652 Root 65 not converged, maximum delta is 0.000001046032941 Root 66 not converged, maximum delta is 0.000001046241791 Root 67 not converged, maximum delta is 0.000001138160914 Root 68 not converged, maximum delta is 0.000001556805920 Root 69 not converged, maximum delta is 0.000002742233363 Root 70 not converged, maximum delta is 0.000001053140646 Root 71 not converged, maximum delta is 0.000001074201990 Root 72 not converged, maximum delta is 0.000001652294388 Root 73 not converged, maximum delta is 0.000001039946254 Root 74 not converged, maximum delta is 0.000001089749438 Root 75 not converged, maximum delta is 0.000001072357459 Root 76 not converged, maximum delta is 0.000001091453239 Root 77 not converged, maximum delta is 0.000001043722062 Root 78 not converged, maximum delta is 0.000001070693191 Root 79 not converged, maximum delta is 0.000001027595848 Root 80 not converged, maximum delta is 0.000001051790344 Root 81 not converged, maximum delta is 0.000001036782349 Root 82 not converged, maximum delta is 0.000001035884560 Root 83 not converged, maximum delta is 0.000007072577557 Root 84 not converged, maximum delta is 0.000001034671969 Root 85 not converged, maximum delta is 0.000001167419102 Root 86 not converged, maximum delta is 0.000002339570468 Root 87 not converged, maximum delta is 0.000003080840670 Root 88 not converged, maximum delta is 0.000001295574280 Root 89 not converged, maximum delta is 0.000002046082162 Root 90 not converged, maximum delta is 0.000002464334919 Root 91 not converged, maximum delta is 0.000007137922442 Root 92 not converged, maximum delta is 0.000022964981380 Root 93 not converged, maximum delta is 0.000001038440270 Root 94 not converged, maximum delta is 0.000001445605369 Root 95 not converged, maximum delta is 0.000001040186172 Root 96 not converged, maximum delta is 0.000001025980915 Root 97 not converged, maximum delta is 0.000001244575574 Root 98 not converged, maximum delta is 0.000001046020653 Root 99 not converged, maximum delta is 0.000008372478424 Root 100 not converged, maximum delta is 0.000002266754124 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036448242 Change is -0.000000000332184 Root 2 : 0.879666641320626 Change is -0.000000000393223 Root 3 : 1.262067395231978 Change is -0.000000000386984 Root 4 : 1.278512338777799 Change is -0.000000000418316 Root 5 : 1.569823465771974 Change is -0.000000000436347 Root 6 : 2.397375241227273 Change is -0.000000000354767 Root 7 : 2.403170648702782 Change is -0.000000000348436 Root 8 : 2.459710147118658 Change is -0.000000000564125 Root 9 : 2.608493175113781 Change is -0.000000000329867 Root 10 : 2.623556267397408 Change is -0.000000000362379 Root 11 : 2.633418801113293 Change is -0.000000000268536 Root 12 : 2.633927845508874 Change is -0.000000000222992 Root 13 : 2.637215966233690 Change is -0.000000000264792 Root 14 : 2.958271941746978 Change is -0.000000000254559 Root 15 : 2.960623558014960 Change is -0.000000000335072 Root 16 : 3.073883791279385 Change is -0.000000000365791 Root 17 : 3.251797783353191 Change is -0.000000000155546 Root 18 : 3.252149561938352 Change is -0.000000000226828 Root 19 : 3.255018631376855 Change is -0.000000000256784 Root 20 : 3.273130179433124 Change is -0.000000000329268 Root 21 : 3.438756965094304 Change is -0.000000000313127 Root 22 : 3.589299491631868 Change is -0.000000000561127 Root 23 : 3.681235206665288 Change is -0.000000000469156 Root 24 : 3.710340585104174 Change is -0.000000000444109 Root 25 : 3.721139930649760 Change is -0.000000000355310 Root 26 : 3.766371687928497 Change is -0.000000000420273 Root 27 : 3.871945556385627 Change is -0.000000000386640 Root 28 : 4.032223870295455 Change is -0.000000000324177 Root 29 : 4.034585342287847 Change is -0.000000000301645 Root 30 : 4.070860264933900 Change is -0.000000000489912 Root 31 : 4.128345307892859 Change is -0.000000000472625 Root 32 : 4.232456782446892 Change is -0.000000000502714 Root 33 : 4.248704941959140 Change is -0.000000000363514 Root 34 : 4.263755326777572 Change is -0.000000000229006 Root 35 : 4.267283000066927 Change is -0.000000000254862 Root 36 : 4.289231550741807 Change is -0.000000000356265 Root 37 : 4.405490772659964 Change is -0.000000000498443 Root 38 : 4.410872263781370 Change is -0.000000000367228 Root 39 : 4.445526417538436 Change is -0.000000011432010 Root 40 : 4.452597458542822 Change is -0.000000000059942 Root 41 : 4.458655852166591 Change is -0.000000000200244 Root 42 : 4.460080490572822 Change is -0.000000000437401 Root 43 : 4.583445369509158 Change is -0.000000000172494 Root 44 : 4.584109276518538 Change is -0.000000000194228 Root 45 : 4.585808618692854 Change is -0.000000000179492 Root 46 : 4.665285003715350 Change is -0.000000000410641 Root 47 : 4.709828455441534 Change is -0.000000000409027 Root 48 : 4.740061714202575 Change is -0.000000000376462 Root 49 : 4.748756711354360 Change is -0.000000000374878 Root 50 : 4.753079741139595 Change is -0.000000000404805 Root 51 : 4.757651993884136 Change is -0.000000000342583 Root 52 : 4.769405186023552 Change is -0.000000000433190 Root 53 : 4.879728777673459 Change is -0.000000000546773 Root 54 : 4.902335537557327 Change is -0.000000000614988 Root 55 : 4.911685567191765 Change is -0.000000000369139 Root 56 : 4.934773813437295 Change is -0.000000000432530 Root 57 : 4.963679596084169 Change is -0.000000000410755 Root 58 : 5.013685934637956 Change is -0.000000000376865 Root 59 : 5.017720537908922 Change is -0.000000000392399 Root 60 : 5.027910550048092 Change is -0.000000000350733 Root 61 : 5.062451436033854 Change is -0.000000000284948 Root 62 : 5.068581364986635 Change is -0.000000000287197 Root 63 : 5.076537217262542 Change is -0.000000000401897 Root 64 : 5.189708356708564 Change is -0.000000000365139 Root 65 : 5.233433756879186 Change is -0.000000000559534 Root 66 : 5.263467944285514 Change is -0.000000000412710 Root 67 : 5.282734393298474 Change is -0.000000000461354 Root 68 : 5.325664035960282 Change is -0.000000000386915 Root 69 : 5.342385715677346 Change is -0.000000000414835 Root 70 : 5.483523702879288 Change is -0.000000000419033 Root 71 : 5.497186053174266 Change is -0.000000000499279 Root 72 : 5.532203214152198 Change is -0.000000000385532 Root 73 : 5.620806990507085 Change is -0.000000000322547 Root 74 : 5.638023644609953 Change is -0.000000000319885 Root 75 : 5.638830711596401 Change is -0.000000000489336 Root 76 : 5.667133682495521 Change is -0.000000000396957 Root 77 : 5.673955397752319 Change is -0.000000000402090 Root 78 : 5.739325518558893 Change is -0.000000000457043 Root 79 : 5.751893481829582 Change is -0.000000000358216 Root 80 : 5.763152290876106 Change is -0.000000000571400 Root 81 : 5.785709452235102 Change is -0.000000000381816 Root 82 : 5.790985490566078 Change is -0.000000000423445 Root 83 : 5.877650989595364 Change is -0.000000005799315 Root 84 : 5.890179045301468 Change is -0.000000000239208 Root 85 : 5.942656796806543 Change is -0.000000000183704 Root 86 : 5.950936218688340 Change is -0.000000000418800 Root 87 : 6.024200952176835 Change is -0.000000000474133 Root 88 : 6.025133619059843 Change is -0.000000000265145 Root 89 : 6.033354976690757 Change is -0.000000000378622 Root 90 : 6.065643354030117 Change is -0.000000000433583 Root 91 : 6.071852350585230 Change is -0.000000001209161 Root 92 : 6.107183890376560 Change is -0.000000093129430 Root 93 : 6.127041535835040 Change is -0.000000000272000 Root 94 : 6.130417191143740 Change is -0.000000000374873 Root 95 : 6.157081603410171 Change is -0.000000000282414 Root 96 : 6.159465482999652 Change is -0.000000000271732 Root 97 : 6.199331618988162 Change is -0.000000000315481 Root 98 : 6.219584309736443 Change is -0.000000000295980 Root 99 : 6.278337794653617 Change is -0.000000002108796 Root 100 : 6.297193663360483 Change is -0.000000000443333 Iteration 4 Dimension 420 NMult 10724 Root 1 not converged, maximum delta is 0.000001007440566 Root 2 not converged, maximum delta is 0.000001006954621 Root 3 not converged, maximum delta is 0.000001009326213 Root 4 not converged, maximum delta is 0.000001032450930 Root 5 not converged, maximum delta is 0.000001018168946 Root 6 not converged, maximum delta is 0.000001005039273 Root 7 not converged, maximum delta is 0.000001023587502 Root 8 not converged, maximum delta is 0.000001031364452 Root 9 not converged, maximum delta is 0.000001015879087 Root 10 not converged, maximum delta is 0.000001011606013 Root 11 not converged, maximum delta is 0.000001000284229 Root 12 not converged, maximum delta is 0.000001000224869 Root 13 not converged, maximum delta is 0.000001000222104 Root 14 not converged, maximum delta is 0.000001006223850 Root 15 not converged, maximum delta is 0.000001014606215 Root 16 not converged, maximum delta is 0.000001008195867 Root 17 not converged, maximum delta is 0.000001000643118 Root 18 has converged. Root 19 not converged, maximum delta is 0.000001004475603 Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000182731 Root 22 not converged, maximum delta is 0.000001014909794 Root 23 not converged, maximum delta is 0.000001009476620 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000302201 Root 26 not converged, maximum delta is 0.000001013339979 Root 27 not converged, maximum delta is 0.000001006854971 Root 28 not converged, maximum delta is 0.000001010864163 Root 29 not converged, maximum delta is 0.000001012499365 Root 30 not converged, maximum delta is 0.000001008186709 Root 31 not converged, maximum delta is 0.000001001227505 Root 32 not converged, maximum delta is 0.000001001647532 Root 33 not converged, maximum delta is 0.000001017847712 Root 34 not converged, maximum delta is 0.000001003409762 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001005906110 Root 37 not converged, maximum delta is 0.000001011109645 Root 38 not converged, maximum delta is 0.000001000619911 Root 39 not converged, maximum delta is 0.000001031117335 Root 40 not converged, maximum delta is 0.000001023162264 Root 41 not converged, maximum delta is 0.000001008644664 Root 42 not converged, maximum delta is 0.000001014838099 Root 43 not converged, maximum delta is 0.000001008700106 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001016893136 Root 46 not converged, maximum delta is 0.000001020642705 Root 47 not converged, maximum delta is 0.000001018510588 Root 48 not converged, maximum delta is 0.000001017819696 Root 49 not converged, maximum delta is 0.000001020008632 Root 50 not converged, maximum delta is 0.000001002577438 Root 51 not converged, maximum delta is 0.000001010670546 Root 52 not converged, maximum delta is 0.000001009313025 Root 53 not converged, maximum delta is 0.000001066536785 Root 54 not converged, maximum delta is 0.000001030319549 Root 55 not converged, maximum delta is 0.000001000067586 Root 56 not converged, maximum delta is 0.000001010144159 Root 57 not converged, maximum delta is 0.000001021094358 Root 58 not converged, maximum delta is 0.000001010180169 Root 59 not converged, maximum delta is 0.000001001274760 Root 60 not converged, maximum delta is 0.000001010708008 Root 61 has converged. Root 62 not converged, maximum delta is 0.000001006899302 Root 63 not converged, maximum delta is 0.000001000326783 Root 64 not converged, maximum delta is 0.000001018338160 Root 65 not converged, maximum delta is 0.000001032101657 Root 66 not converged, maximum delta is 0.000001013113261 Root 67 not converged, maximum delta is 0.000001012335531 Root 68 not converged, maximum delta is 0.000001031553204 Root 69 not converged, maximum delta is 0.000001448871153 Root 70 not converged, maximum delta is 0.000001000921317 Root 71 not converged, maximum delta is 0.000001006729699 Root 72 not converged, maximum delta is 0.000001118488490 Root 73 not converged, maximum delta is 0.000001002823457 Root 74 not converged, maximum delta is 0.000001046157364 Root 75 not converged, maximum delta is 0.000001035824467 Root 76 not converged, maximum delta is 0.000001005300371 Root 77 not converged, maximum delta is 0.000001025356799 Root 78 not converged, maximum delta is 0.000001012286505 Root 79 not converged, maximum delta is 0.000001012372882 Root 80 not converged, maximum delta is 0.000001017035904 Root 81 not converged, maximum delta is 0.000001002279513 Root 82 not converged, maximum delta is 0.000001014234398 Root 83 not converged, maximum delta is 0.000001035228559 Root 84 not converged, maximum delta is 0.000001037072184 Root 85 not converged, maximum delta is 0.000001106913963 Root 86 not converged, maximum delta is 0.000001006708871 Root 87 not converged, maximum delta is 0.000001017998026 Root 88 not converged, maximum delta is 0.000001001251941 Root 89 not converged, maximum delta is 0.000001018010563 Root 90 not converged, maximum delta is 0.000001162949740 Root 91 not converged, maximum delta is 0.000001163150922 Root 92 not converged, maximum delta is 0.000001080714094 Root 93 not converged, maximum delta is 0.000001013223493 Root 94 not converged, maximum delta is 0.000001031580604 Root 95 not converged, maximum delta is 0.000001005948899 Root 96 not converged, maximum delta is 0.000001032803632 Root 97 not converged, maximum delta is 0.000001029240393 Root 98 not converged, maximum delta is 0.000001009351615 Root 99 not converged, maximum delta is 0.000001031290435 Root 100 not converged, maximum delta is 0.000001283868552 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036440142 Change is -0.000000000008099 Root 2 : 0.879666641309053 Change is -0.000000000011572 Root 3 : 1.262067395222117 Change is -0.000000000009862 Root 4 : 1.278512338764538 Change is -0.000000000013261 Root 5 : 1.569823465760972 Change is -0.000000000011002 Root 6 : 2.397375241217964 Change is -0.000000000009309 Root 7 : 2.403170648691773 Change is -0.000000000011009 Root 8 : 2.459710147099778 Change is -0.000000000018880 Root 9 : 2.608493175103996 Change is -0.000000000009784 Root 10 : 2.623556267387030 Change is -0.000000000010378 Root 11 : 2.633418801105603 Change is -0.000000000007690 Root 12 : 2.633927845502014 Change is -0.000000000006860 Root 13 : 2.637215966224844 Change is -0.000000000008845 Root 14 : 2.958271941739899 Change is -0.000000000007080 Root 15 : 2.960623558002600 Change is -0.000000000012360 Root 16 : 3.073883791267487 Change is -0.000000000011898 Root 17 : 3.251797783348674 Change is -0.000000000004517 Root 18 : 3.252149561932466 Change is -0.000000000005886 Root 19 : 3.255018631370039 Change is -0.000000000006816 Root 20 : 3.273130179422476 Change is -0.000000000010649 Root 21 : 3.438756965084119 Change is -0.000000000010185 Root 22 : 3.589299491605728 Change is -0.000000000026140 Root 23 : 3.681235206650144 Change is -0.000000000015145 Root 24 : 3.710340585090776 Change is -0.000000000013398 Root 25 : 3.721139930639001 Change is -0.000000000010759 Root 26 : 3.766371687914402 Change is -0.000000000014095 Root 27 : 3.871945556371661 Change is -0.000000000013966 Root 28 : 4.032223870284689 Change is -0.000000000010766 Root 29 : 4.034585342275743 Change is -0.000000000012105 Root 30 : 4.070860264914520 Change is -0.000000000019380 Root 31 : 4.128345307869767 Change is -0.000000000023093 Root 32 : 4.232456782440337 Change is -0.000000000006555 Root 33 : 4.248704941944880 Change is -0.000000000014259 Root 34 : 4.263755326767085 Change is -0.000000000010487 Root 35 : 4.267283000056160 Change is -0.000000000010766 Root 36 : 4.289231550727786 Change is -0.000000000014021 Root 37 : 4.405490772643669 Change is -0.000000000016296 Root 38 : 4.410872263769048 Change is -0.000000000012322 Root 39 : 4.445526417310234 Change is -0.000000000228201 Root 40 : 4.452597458353474 Change is -0.000000000189348 Root 41 : 4.458655852157685 Change is -0.000000000008905 Root 42 : 4.460080490557365 Change is -0.000000000015457 Root 43 : 4.583445369503515 Change is -0.000000000005643 Root 44 : 4.584109276511938 Change is -0.000000000006600 Root 45 : 4.585808618686180 Change is -0.000000000006674 Root 46 : 4.665285003698813 Change is -0.000000000016537 Root 47 : 4.709828455426915 Change is -0.000000000014620 Root 48 : 4.740061714188820 Change is -0.000000000013755 Root 49 : 4.748756711337796 Change is -0.000000000016563 Root 50 : 4.753079741125059 Change is -0.000000000014535 Root 51 : 4.757651993870049 Change is -0.000000000014086 Root 52 : 4.769405186005561 Change is -0.000000000017991 Root 53 : 4.879728777644858 Change is -0.000000000028601 Root 54 : 4.902335537529016 Change is -0.000000000028310 Root 55 : 4.911685567177498 Change is -0.000000000014267 Root 56 : 4.934773813420206 Change is -0.000000000017090 Root 57 : 4.963679596066211 Change is -0.000000000017958 Root 58 : 5.013685934620742 Change is -0.000000000017214 Root 59 : 5.017720537893522 Change is -0.000000000015400 Root 60 : 5.027910550035151 Change is -0.000000000012941 Root 61 : 5.062451436023217 Change is -0.000000000010636 Root 62 : 5.068581364976273 Change is -0.000000000010362 Root 63 : 5.076537217247664 Change is -0.000000000014877 Root 64 : 5.189708356694213 Change is -0.000000000014351 Root 65 : 5.233433756855039 Change is -0.000000000024147 Root 66 : 5.263467944269101 Change is -0.000000000016414 Root 67 : 5.282734393279421 Change is -0.000000000019053 Root 68 : 5.325664035937136 Change is -0.000000000023146 Root 69 : 5.342385715620413 Change is -0.000000000056933 Root 70 : 5.483523702860604 Change is -0.000000000018684 Root 71 : 5.497186053152018 Change is -0.000000000022248 Root 72 : 5.532203214120509 Change is -0.000000000031690 Root 73 : 5.620806990500644 Change is -0.000000000006441 Root 74 : 5.638023644596211 Change is -0.000000000013743 Root 75 : 5.638830711571490 Change is -0.000000000024911 Root 76 : 5.667133682473383 Change is -0.000000000022138 Root 77 : 5.673955397735456 Change is -0.000000000016863 Root 78 : 5.739325518533941 Change is -0.000000000024951 Root 79 : 5.751893481807736 Change is -0.000000000021846 Root 80 : 5.763152290838971 Change is -0.000000000037135 Root 81 : 5.785709452209567 Change is -0.000000000025534 Root 82 : 5.790985490537075 Change is -0.000000000029002 Root 83 : 5.877650989181498 Change is -0.000000000413866 Root 84 : 5.890179045232732 Change is -0.000000000068736 Root 85 : 5.942656796420682 Change is -0.000000000385861 Root 86 : 5.950936218623289 Change is -0.000000000065051 Root 87 : 6.024200952138528 Change is -0.000000000038306 Root 88 : 6.025133619012597 Change is -0.000000000047246 Root 89 : 6.033354976626343 Change is -0.000000000064413 Root 90 : 6.065643353726676 Change is -0.000000000303441 Root 91 : 6.071852350173266 Change is -0.000000000411964 Root 92 : 6.107183890081285 Change is -0.000000000295275 Root 93 : 6.127041535818073 Change is -0.000000000016967 Root 94 : 6.130417190979800 Change is -0.000000000163941 Root 95 : 6.157081603398169 Change is -0.000000000012002 Root 96 : 6.159465482984534 Change is -0.000000000015117 Root 97 : 6.199331618973008 Change is -0.000000000015154 Root 98 : 6.219584309719536 Change is -0.000000000016907 Root 99 : 6.278337794538403 Change is -0.000000000115215 Root 100 : 6.297193663254212 Change is -0.000000000106271 Iteration 5 Dimension 514 NMult 10818 Root 1 not converged, maximum delta is 0.000001004381511 Root 2 not converged, maximum delta is 0.000001004645787 Root 3 not converged, maximum delta is 0.000001004725513 Root 4 not converged, maximum delta is 0.000001011001117 Root 5 not converged, maximum delta is 0.000001011496700 Root 6 not converged, maximum delta is 0.000001000225468 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001000118953 Root 10 not converged, maximum delta is 0.000001000295497 Root 11 not converged, maximum delta is 0.000001000546043 Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000154423 Root 15 not converged, maximum delta is 0.000001001498345 Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000584585 Root 19 has converged. Root 20 not converged, maximum delta is 0.000001000491598 Root 21 not converged, maximum delta is 0.000001008221107 Root 22 not converged, maximum delta is 0.000001000476624 Root 23 not converged, maximum delta is 0.000001010671635 Root 24 not converged, maximum delta is 0.000001000092718 Root 25 not converged, maximum delta is 0.000001000453277 Root 26 not converged, maximum delta is 0.000001012898195 Root 27 not converged, maximum delta is 0.000001000266473 Root 28 not converged, maximum delta is 0.000001000300281 Root 29 not converged, maximum delta is 0.000001000239443 Root 30 not converged, maximum delta is 0.000001001431198 Root 31 not converged, maximum delta is 0.000001004794562 Root 32 not converged, maximum delta is 0.000001000652268 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000043398 Root 35 not converged, maximum delta is 0.000001000333126 Root 36 not converged, maximum delta is 0.000001008761941 Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000664795 Root 40 not converged, maximum delta is 0.000001009553599 Root 41 not converged, maximum delta is 0.000001000217425 Root 42 not converged, maximum delta is 0.000001000424456 Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000442183 Root 46 not converged, maximum delta is 0.000001006036291 Root 47 not converged, maximum delta is 0.000001005171464 Root 48 not converged, maximum delta is 0.000001010351710 Root 49 not converged, maximum delta is 0.000001005015605 Root 50 not converged, maximum delta is 0.000001001439730 Root 51 not converged, maximum delta is 0.000001012849302 Root 52 not converged, maximum delta is 0.000001000022116 Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000044517 Root 55 not converged, maximum delta is 0.000001006315872 Root 56 has converged. Root 57 not converged, maximum delta is 0.000001002673649 Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000129027 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 not converged, maximum delta is 0.000001000307450 Root 64 not converged, maximum delta is 0.000001000139608 Root 65 not converged, maximum delta is 0.000001002883965 Root 66 has converged. Root 67 not converged, maximum delta is 0.000001013224872 Root 68 not converged, maximum delta is 0.000001005449990 Root 69 not converged, maximum delta is 0.000001015547779 Root 70 not converged, maximum delta is 0.000001013061590 Root 71 not converged, maximum delta is 0.000001001001236 Root 72 not converged, maximum delta is 0.000001004246304 Root 73 not converged, maximum delta is 0.000001000905547 Root 74 not converged, maximum delta is 0.000001003587028 Root 75 not converged, maximum delta is 0.000001008094850 Root 76 not converged, maximum delta is 0.000001000664023 Root 77 not converged, maximum delta is 0.000001005113195 Root 78 not converged, maximum delta is 0.000001000174547 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001007621538 Root 81 not converged, maximum delta is 0.000001000905577 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001017727437 Root 84 not converged, maximum delta is 0.000001011403137 Root 85 not converged, maximum delta is 0.000001017920439 Root 86 not converged, maximum delta is 0.000001012119405 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001001492853 Root 91 not converged, maximum delta is 0.000001014528470 Root 92 not converged, maximum delta is 0.000001009525072 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001001232738 Root 95 not converged, maximum delta is 0.000001013543252 Root 96 not converged, maximum delta is 0.000001000878928 Root 97 not converged, maximum delta is 0.000001003396558 Root 98 not converged, maximum delta is 0.000001000090017 Root 99 not converged, maximum delta is 0.000002379136590 Root 100 not converged, maximum delta is 0.000001010710601 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438910 Change is -0.000000000001232 Root 2 : 0.879666641307043 Change is -0.000000000002011 Root 3 : 1.262067395220435 Change is -0.000000000001681 Root 4 : 1.278512338762597 Change is -0.000000000001940 Root 5 : 1.569823465759331 Change is -0.000000000001641 Root 6 : 2.397375241215719 Change is -0.000000000002244 Root 7 : 2.403170648689409 Change is -0.000000000002363 Root 8 : 2.459710147096936 Change is -0.000000000002842 Root 9 : 2.608493175102482 Change is -0.000000000001514 Root 10 : 2.623556267385369 Change is -0.000000000001661 Root 11 : 2.633418801104245 Change is -0.000000000001357 Root 12 : 2.633927845500864 Change is -0.000000000001150 Root 13 : 2.637215966223505 Change is -0.000000000001339 Root 14 : 2.958271941738565 Change is -0.000000000001334 Root 15 : 2.960623558000810 Change is -0.000000000001791 Root 16 : 3.073883791265091 Change is -0.000000000002396 Root 17 : 3.251797783347919 Change is -0.000000000000755 Root 18 : 3.252149561932300 Change is -0.000000000000166 Root 19 : 3.255018631368826 Change is -0.000000000001213 Root 20 : 3.273130179422166 Change is -0.000000000000310 Root 21 : 3.438756965082328 Change is -0.000000000001791 Root 22 : 3.589299491601615 Change is -0.000000000004113 Root 23 : 3.681235206647172 Change is -0.000000000002971 Root 24 : 3.710340585090484 Change is -0.000000000000292 Root 25 : 3.721139930637046 Change is -0.000000000001955 Root 26 : 3.766371687911698 Change is -0.000000000002704 Root 27 : 3.871945556368651 Change is -0.000000000003010 Root 28 : 4.032223870282885 Change is -0.000000000001804 Root 29 : 4.034585342273818 Change is -0.000000000001924 Root 30 : 4.070860264910815 Change is -0.000000000003705 Root 31 : 4.128345307865712 Change is -0.000000000004054 Root 32 : 4.232456782437887 Change is -0.000000000002450 Root 33 : 4.248704941941736 Change is -0.000000000003144 Root 34 : 4.263755326765005 Change is -0.000000000002080 Root 35 : 4.267283000055778 Change is -0.000000000000382 Root 36 : 4.289231550725400 Change is -0.000000000002387 Root 37 : 4.405490772640644 Change is -0.000000000003024 Root 38 : 4.410872263766480 Change is -0.000000000002567 Root 39 : 4.445526417298675 Change is -0.000000000011559 Root 40 : 4.452597458316052 Change is -0.000000000037423 Root 41 : 4.458655852156007 Change is -0.000000000001677 Root 42 : 4.460080490554843 Change is -0.000000000002521 Root 43 : 4.583445369502432 Change is -0.000000000001084 Root 44 : 4.584109276511778 Change is -0.000000000000160 Root 45 : 4.585808618684764 Change is -0.000000000001416 Root 46 : 4.665285003695597 Change is -0.000000000003216 Root 47 : 4.709828455423964 Change is -0.000000000002950 Root 48 : 4.740061714186239 Change is -0.000000000002582 Root 49 : 4.748756711334896 Change is -0.000000000002900 Root 50 : 4.753079741122490 Change is -0.000000000002569 Root 51 : 4.757651993867064 Change is -0.000000000002986 Root 52 : 4.769405186002238 Change is -0.000000000003324 Root 53 : 4.879728777639268 Change is -0.000000000005590 Root 54 : 4.902335537523805 Change is -0.000000000005211 Root 55 : 4.911685567174485 Change is -0.000000000003013 Root 56 : 4.934773813416797 Change is -0.000000000003409 Root 57 : 4.963679596062640 Change is -0.000000000003570 Root 58 : 5.013685934618208 Change is -0.000000000002534 Root 59 : 5.017720537890692 Change is -0.000000000002831 Root 60 : 5.027910550032367 Change is -0.000000000002784 Root 61 : 5.062451436022949 Change is -0.000000000000268 Root 62 : 5.068581364973905 Change is -0.000000000002368 Root 63 : 5.076537217245136 Change is -0.000000000002529 Root 64 : 5.189708356691006 Change is -0.000000000003208 Root 65 : 5.233433756849722 Change is -0.000000000005316 Root 66 : 5.263467944265928 Change is -0.000000000003172 Root 67 : 5.282734393275779 Change is -0.000000000003643 Root 68 : 5.325664035933174 Change is -0.000000000003961 Root 69 : 5.342385715615225 Change is -0.000000000005188 Root 70 : 5.483523702856842 Change is -0.000000000003763 Root 71 : 5.497186053147781 Change is -0.000000000004238 Root 72 : 5.532203214114162 Change is -0.000000000006347 Root 73 : 5.620806990498264 Change is -0.000000000002381 Root 74 : 5.638023644592855 Change is -0.000000000003356 Root 75 : 5.638830711557235 Change is -0.000000000014255 Root 76 : 5.667133682468020 Change is -0.000000000005364 Root 77 : 5.673955397731780 Change is -0.000000000003676 Root 78 : 5.739325518528116 Change is -0.000000000005825 Root 79 : 5.751893481804428 Change is -0.000000000003308 Root 80 : 5.763152290833417 Change is -0.000000000005554 Root 81 : 5.785709452205857 Change is -0.000000000003711 Root 82 : 5.790985490532364 Change is -0.000000000004711 Root 83 : 5.877650989119348 Change is -0.000000000062149 Root 84 : 5.890179045165941 Change is -0.000000000066791 Root 85 : 5.942656796336722 Change is -0.000000000083959 Root 86 : 5.950936218613397 Change is -0.000000000009891 Root 87 : 6.024200952133976 Change is -0.000000000004552 Root 88 : 6.025133619009669 Change is -0.000000000002928 Root 89 : 6.033354976622162 Change is -0.000000000004182 Root 90 : 6.065643353718998 Change is -0.000000000007678 Root 91 : 6.071852350143827 Change is -0.000000000029439 Root 92 : 6.107183889996676 Change is -0.000000000084609 Root 93 : 6.127041535812427 Change is -0.000000000005645 Root 94 : 6.130417190950523 Change is -0.000000000029277 Root 95 : 6.157081603395187 Change is -0.000000000002982 Root 96 : 6.159465482980910 Change is -0.000000000003624 Root 97 : 6.199331618939159 Change is -0.000000000033849 Root 98 : 6.219584309714853 Change is -0.000000000004683 Root 99 : 6.278337794144195 Change is -0.000000000394207 Root 100 : 6.297193663235877 Change is -0.000000000018336 Iteration 6 Dimension 589 NMult 10893 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000002252 Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000287902 Root 7 not converged, maximum delta is 0.000001000246948 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000316526 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001010478289 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001006159284 Root 23 not converged, maximum delta is 0.000001000830028 Root 24 not converged, maximum delta is 0.000001000085818 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000266443 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001001081703 Root 31 not converged, maximum delta is 0.000001007621792 Root 32 not converged, maximum delta is 0.000001003315317 Root 33 has converged. Root 34 not converged, maximum delta is 0.000001002418478 Root 35 not converged, maximum delta is 0.000001000011294 Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000269634 Root 39 not converged, maximum delta is 0.000001000693049 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000904031 Root 47 not converged, maximum delta is 0.000001000857798 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000114171 Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000038974 Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000798403 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000042528 Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000108209 Root 65 not converged, maximum delta is 0.000001000117180 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000132278 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001011277417 Root 72 not converged, maximum delta is 0.000001000173884 Root 73 not converged, maximum delta is 0.000001009927550 Root 74 has converged. Root 75 not converged, maximum delta is 0.000001016299780 Root 76 not converged, maximum delta is 0.000001000211794 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001012644239 Root 79 has converged. Root 80 not converged, maximum delta is 0.000001004832375 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001009353908 Root 84 not converged, maximum delta is 0.000001018332056 Root 85 not converged, maximum delta is 0.000001003780760 Root 86 not converged, maximum delta is 0.000001000953583 Root 87 not converged, maximum delta is 0.000001000151878 Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000293248 Root 91 not converged, maximum delta is 0.000001015333455 Root 92 not converged, maximum delta is 0.000001013610847 Root 93 not converged, maximum delta is 0.000001000093734 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001022011221 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001326184579 Root 100 not converged, maximum delta is 0.000001000780571 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438486 Change is -0.000000000000425 Root 2 : 0.879666641307004 Change is -0.000000000000038 Root 3 : 1.262067395219436 Change is -0.000000000000999 Root 4 : 1.278512338761061 Change is -0.000000000001536 Root 5 : 1.569823465758473 Change is -0.000000000000857 Root 6 : 2.397375241215334 Change is -0.000000000000386 Root 7 : 2.403170648689305 Change is -0.000000000000105 Root 8 : 2.459710147096392 Change is -0.000000000000545 Root 9 : 2.608493175101911 Change is -0.000000000000571 Root 10 : 2.623556267384538 Change is -0.000000000000831 Root 11 : 2.633418801103704 Change is -0.000000000000542 Root 12 : 2.633927845500687 Change is -0.000000000000177 Root 13 : 2.637215966223251 Change is -0.000000000000254 Root 14 : 2.958271941737994 Change is -0.000000000000571 Root 15 : 2.960623558000199 Change is -0.000000000000610 Root 16 : 3.073883791264881 Change is -0.000000000000210 Root 17 : 3.251797783347757 Change is -0.000000000000162 Root 18 : 3.252149561931326 Change is -0.000000000000974 Root 19 : 3.255018631368634 Change is -0.000000000000193 Root 20 : 3.273130179420474 Change is -0.000000000001692 Root 21 : 3.438756965081706 Change is -0.000000000000622 Root 22 : 3.589299491600322 Change is -0.000000000001293 Root 23 : 3.681235206646159 Change is -0.000000000001013 Root 24 : 3.710340585088364 Change is -0.000000000002120 Root 25 : 3.721139930636361 Change is -0.000000000000685 Root 26 : 3.766371687910755 Change is -0.000000000000943 Root 27 : 3.871945556367824 Change is -0.000000000000827 Root 28 : 4.032223870282107 Change is -0.000000000000778 Root 29 : 4.034585342273055 Change is -0.000000000000763 Root 30 : 4.070860264909451 Change is -0.000000000001364 Root 31 : 4.128345307864585 Change is -0.000000000001128 Root 32 : 4.232456782434411 Change is -0.000000000003476 Root 33 : 4.248704941941440 Change is -0.000000000000296 Root 34 : 4.263755326764503 Change is -0.000000000000501 Root 35 : 4.267283000053366 Change is -0.000000000002412 Root 36 : 4.289231550724570 Change is -0.000000000000830 Root 37 : 4.405490772640450 Change is -0.000000000000194 Root 38 : 4.410872263766229 Change is -0.000000000000252 Root 39 : 4.445526417295977 Change is -0.000000000002699 Root 40 : 4.452597458310962 Change is -0.000000000005091 Root 41 : 4.458655852155354 Change is -0.000000000000654 Root 42 : 4.460080490553887 Change is -0.000000000000957 Root 43 : 4.583445369502303 Change is -0.000000000000128 Root 44 : 4.584109276511616 Change is -0.000000000000162 Root 45 : 4.585808618684096 Change is -0.000000000000668 Root 46 : 4.665285003694703 Change is -0.000000000000893 Root 47 : 4.709828455422803 Change is -0.000000000001162 Root 48 : 4.740061714185185 Change is -0.000000000001054 Root 49 : 4.748756711333693 Change is -0.000000000001204 Root 50 : 4.753079741121553 Change is -0.000000000000937 Root 51 : 4.757651993865919 Change is -0.000000000001145 Root 52 : 4.769405186000928 Change is -0.000000000001309 Root 53 : 4.879728777638914 Change is -0.000000000000354 Root 54 : 4.902335537521932 Change is -0.000000000001874 Root 55 : 4.911685567173268 Change is -0.000000000001217 Root 56 : 4.934773813416577 Change is -0.000000000000221 Root 57 : 4.963679596061172 Change is -0.000000000001468 Root 58 : 5.013685934618072 Change is -0.000000000000136 Root 59 : 5.017720537889555 Change is -0.000000000001137 Root 60 : 5.027910550032238 Change is -0.000000000000129 Root 61 : 5.062451436022770 Change is -0.000000000000179 Root 62 : 5.068581364973672 Change is -0.000000000000234 Root 63 : 5.076537217244227 Change is -0.000000000000909 Root 64 : 5.189708356689840 Change is -0.000000000001166 Root 65 : 5.233433756847957 Change is -0.000000000001765 Root 66 : 5.263467944265739 Change is -0.000000000000190 Root 67 : 5.282734393274620 Change is -0.000000000001158 Root 68 : 5.325664035931932 Change is -0.000000000001242 Root 69 : 5.342385715613545 Change is -0.000000000001680 Root 70 : 5.483523702855661 Change is -0.000000000001181 Root 71 : 5.497186053146135 Change is -0.000000000001646 Root 72 : 5.532203214112145 Change is -0.000000000002017 Root 73 : 5.620806990488577 Change is -0.000000000009686 Root 74 : 5.638023644590762 Change is -0.000000000002093 Root 75 : 5.638830711542716 Change is -0.000000000014519 Root 76 : 5.667133682465264 Change is -0.000000000002756 Root 77 : 5.673955397730124 Change is -0.000000000001657 Root 78 : 5.739325518525300 Change is -0.000000000002817 Root 79 : 5.751893481804212 Change is -0.000000000000216 Root 80 : 5.763152290831131 Change is -0.000000000002285 Root 81 : 5.785709452204618 Change is -0.000000000001238 Root 82 : 5.790985490531860 Change is -0.000000000000505 Root 83 : 5.877650989087607 Change is -0.000000000031741 Root 84 : 5.890179045133218 Change is -0.000000000032723 Root 85 : 5.942656796321569 Change is -0.000000000015154 Root 86 : 5.950936218610906 Change is -0.000000000002492 Root 87 : 6.024200952133750 Change is -0.000000000000226 Root 88 : 6.025133619009577 Change is -0.000000000000091 Root 89 : 6.033354976621811 Change is -0.000000000000350 Root 90 : 6.065643353708039 Change is -0.000000000010958 Root 91 : 6.071852350137749 Change is -0.000000000006078 Root 92 : 6.107183889928348 Change is -0.000000000068329 Root 93 : 6.127041535812035 Change is -0.000000000000393 Root 94 : 6.130417190943518 Change is -0.000000000007004 Root 95 : 6.157081603393613 Change is -0.000000000001574 Root 96 : 6.159465482979531 Change is -0.000000000001379 Root 97 : 6.199331618925041 Change is -0.000000000014118 Root 98 : 6.219584309713196 Change is -0.000000000001658 Root 99 : 6.278337794005525 Change is -0.000000000138671 Root 100 : 6.297193663229780 Change is -0.000000000006097 Iteration 7 Dimension 633 NMult 10937 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000514203 Root 30 not converged, maximum delta is 0.000001000055932 Root 31 not converged, maximum delta is 0.000001000081109 Root 32 not converged, maximum delta is 0.000001000342889 Root 33 has converged. Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000028748 Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000644752 Root 38 not converged, maximum delta is 0.000001005817371 Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000120185 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000137239 Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 not converged, maximum delta is 0.000001000050947 Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001005941197 Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000098563 Root 65 not converged, maximum delta is 0.000001000140565 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000155852 Root 75 not converged, maximum delta is 0.000001006654508 Root 76 not converged, maximum delta is 0.000001008645917 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000509029 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001009353906 Root 84 not converged, maximum delta is 0.000001007350463 Root 85 not converged, maximum delta is 0.000001000449739 Root 86 not converged, maximum delta is 0.000001000232478 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001036469506 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001009593336 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000005986 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001012335507 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001003378954 Root 100 not converged, maximum delta is 0.000001000749974 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438215 Change is -0.000000000000270 Root 2 : 0.879666641306712 Change is -0.000000000000292 Root 3 : 1.262067395218865 Change is -0.000000000000571 Root 4 : 1.278512338761605 Change is 0.000000000000544 Root 5 : 1.569823465757441 Change is -0.000000000001033 Root 6 : 2.397375241214989 Change is -0.000000000000345 Root 7 : 2.403170648688228 Change is -0.000000000001077 Root 8 : 2.459710147096706 Change is 0.000000000000315 Root 9 : 2.608493175101830 Change is -0.000000000000081 Root 10 : 2.623556267384513 Change is -0.000000000000025 Root 11 : 2.633418801103641 Change is -0.000000000000063 Root 12 : 2.633927845500595 Change is -0.000000000000092 Root 13 : 2.637215966223177 Change is -0.000000000000073 Root 14 : 2.958271941738007 Change is 0.000000000000014 Root 15 : 2.960623558000151 Change is -0.000000000000048 Root 16 : 3.073883791263949 Change is -0.000000000000932 Root 17 : 3.251797783347712 Change is -0.000000000000045 Root 18 : 3.252149561931264 Change is -0.000000000000062 Root 19 : 3.255018631368616 Change is -0.000000000000017 Root 20 : 3.273130179419772 Change is -0.000000000000702 Root 21 : 3.438756965081529 Change is -0.000000000000177 Root 22 : 3.589299491599821 Change is -0.000000000000501 Root 23 : 3.681235206645602 Change is -0.000000000000558 Root 24 : 3.710340585087863 Change is -0.000000000000502 Root 25 : 3.721139930636315 Change is -0.000000000000045 Root 26 : 3.766371687910630 Change is -0.000000000000125 Root 27 : 3.871945556367138 Change is -0.000000000000686 Root 28 : 4.032223870281975 Change is -0.000000000000131 Root 29 : 4.034585342272927 Change is -0.000000000000128 Root 30 : 4.070860264908813 Change is -0.000000000000638 Root 31 : 4.128345307864069 Change is -0.000000000000516 Root 32 : 4.232456782429082 Change is -0.000000000005329 Root 33 : 4.248704941941114 Change is -0.000000000000327 Root 34 : 4.263755326764306 Change is -0.000000000000197 Root 35 : 4.267283000052727 Change is -0.000000000000639 Root 36 : 4.289231550724290 Change is -0.000000000000279 Root 37 : 4.405490772640322 Change is -0.000000000000128 Root 38 : 4.410872263765481 Change is -0.000000000000748 Root 39 : 4.445526417295201 Change is -0.000000000000776 Root 40 : 4.452597458310796 Change is -0.000000000000165 Root 41 : 4.458655852155143 Change is -0.000000000000211 Root 42 : 4.460080490553834 Change is -0.000000000000053 Root 43 : 4.583445369502268 Change is -0.000000000000035 Root 44 : 4.584109276511523 Change is -0.000000000000094 Root 45 : 4.585808618684070 Change is -0.000000000000026 Root 46 : 4.665285003694295 Change is -0.000000000000408 Root 47 : 4.709828455422307 Change is -0.000000000000496 Root 48 : 4.740061714185039 Change is -0.000000000000146 Root 49 : 4.748756711333134 Change is -0.000000000000558 Root 50 : 4.753079741121445 Change is -0.000000000000109 Root 51 : 4.757651993865807 Change is -0.000000000000113 Root 52 : 4.769405186000361 Change is -0.000000000000567 Root 53 : 4.879728777638806 Change is -0.000000000000108 Root 54 : 4.902335537521326 Change is -0.000000000000606 Root 55 : 4.911685567173201 Change is -0.000000000000066 Root 56 : 4.934773813416486 Change is -0.000000000000091 Root 57 : 4.963679596061170 Change is -0.000000000000002 Root 58 : 5.013685934618028 Change is -0.000000000000044 Root 59 : 5.017720537889473 Change is -0.000000000000082 Root 60 : 5.027910550032209 Change is -0.000000000000028 Root 61 : 5.062451436020660 Change is -0.000000000002110 Root 62 : 5.068581364973571 Change is -0.000000000000100 Root 63 : 5.076537217244165 Change is -0.000000000000062 Root 64 : 5.189708356689218 Change is -0.000000000000622 Root 65 : 5.233433756847145 Change is -0.000000000000813 Root 66 : 5.263467944265600 Change is -0.000000000000138 Root 67 : 5.282734393274533 Change is -0.000000000000088 Root 68 : 5.325664035931801 Change is -0.000000000000131 Root 69 : 5.342385715612854 Change is -0.000000000000692 Root 70 : 5.483523702855519 Change is -0.000000000000142 Root 71 : 5.497186053145496 Change is -0.000000000000638 Root 72 : 5.532203214111357 Change is -0.000000000000788 Root 73 : 5.620806990482643 Change is -0.000000000005934 Root 74 : 5.638023644590323 Change is -0.000000000000439 Root 75 : 5.638830711536180 Change is -0.000000000006536 Root 76 : 5.667133682464126 Change is -0.000000000001138 Root 77 : 5.673955397729913 Change is -0.000000000000210 Root 78 : 5.739325518524130 Change is -0.000000000001169 Root 79 : 5.751893481804225 Change is 0.000000000000013 Root 80 : 5.763152290830335 Change is -0.000000000000797 Root 81 : 5.785709452204544 Change is -0.000000000000075 Root 82 : 5.790985490531664 Change is -0.000000000000196 Root 83 : 5.877650989079965 Change is -0.000000000007643 Root 84 : 5.890179045117729 Change is -0.000000000015489 Root 85 : 5.942656796317234 Change is -0.000000000004335 Root 86 : 5.950936218609833 Change is -0.000000000001073 Root 87 : 6.024200952132244 Change is -0.000000000001506 Root 88 : 6.025133619009439 Change is -0.000000000000138 Root 89 : 6.033354976621647 Change is -0.000000000000164 Root 90 : 6.065643353652995 Change is -0.000000000055045 Root 91 : 6.071852350135762 Change is -0.000000000001986 Root 92 : 6.107183889915503 Change is -0.000000000012844 Root 93 : 6.127041535811151 Change is -0.000000000000884 Root 94 : 6.130417190942991 Change is -0.000000000000528 Root 95 : 6.157081603393479 Change is -0.000000000000134 Root 96 : 6.159465482979476 Change is -0.000000000000055 Root 97 : 6.199331618918663 Change is -0.000000000006378 Root 98 : 6.219584309713020 Change is -0.000000000000175 Root 99 : 6.278337793972205 Change is -0.000000000033320 Root 100 : 6.297193663227651 Change is -0.000000000002130 Iteration 8 Dimension 660 NMult 10964 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 0.000001000553224 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000935489 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000476040 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000658496 Root 32 not converged, maximum delta is 0.000001007452804 Root 33 has converged. Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000028738 Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000346345 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000153543 Root 50 not converged, maximum delta is 0.000001000034721 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000035390 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000525578 Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000046094 Root 74 not converged, maximum delta is 0.000001002577696 Root 75 not converged, maximum delta is 0.000001000066174 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000555830 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000086826 Root 84 not converged, maximum delta is 0.000001005239074 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001908697982 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000686569 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000559911 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000022400 Root 98 has converged. Root 99 not converged, maximum delta is 0.000003773423888 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438275 Change is 0.000000000000060 Root 2 : 0.879666641306844 Change is 0.000000000000132 Root 3 : 1.262067395218317 Change is -0.000000000000548 Root 4 : 1.278512338761302 Change is -0.000000000000303 Root 5 : 1.569823465757734 Change is 0.000000000000293 Root 6 : 2.397375241215051 Change is 0.000000000000063 Root 7 : 2.403170648688118 Change is -0.000000000000110 Root 8 : 2.459710147096605 Change is -0.000000000000101 Root 9 : 2.608493175101755 Change is -0.000000000000076 Root 10 : 2.623556267384437 Change is -0.000000000000076 Root 11 : 2.633418801103647 Change is 0.000000000000007 Root 12 : 2.633927845500588 Change is -0.000000000000008 Root 13 : 2.637215966223145 Change is -0.000000000000032 Root 14 : 2.958271941737878 Change is -0.000000000000130 Root 15 : 2.960623557999979 Change is -0.000000000000172 Root 16 : 3.073883791263819 Change is -0.000000000000129 Root 17 : 3.251797783347548 Change is -0.000000000000164 Root 18 : 3.252149561931120 Change is -0.000000000000145 Root 19 : 3.255018631368514 Change is -0.000000000000102 Root 20 : 3.273130179419734 Change is -0.000000000000037 Root 21 : 3.438756965081557 Change is 0.000000000000028 Root 22 : 3.589299491599692 Change is -0.000000000000129 Root 23 : 3.681235206645513 Change is -0.000000000000088 Root 24 : 3.710340585087844 Change is -0.000000000000018 Root 25 : 3.721139930636256 Change is -0.000000000000059 Root 26 : 3.766371687910552 Change is -0.000000000000078 Root 27 : 3.871945556367117 Change is -0.000000000000020 Root 28 : 4.032223870281855 Change is -0.000000000000121 Root 29 : 4.034585342272416 Change is -0.000000000000511 Root 30 : 4.070860264908416 Change is -0.000000000000397 Root 31 : 4.128345307863695 Change is -0.000000000000374 Root 32 : 4.232456782426696 Change is -0.000000000002385 Root 33 : 4.248704941941011 Change is -0.000000000000102 Root 34 : 4.263755326764154 Change is -0.000000000000152 Root 35 : 4.267283000052548 Change is -0.000000000000179 Root 36 : 4.289231550724237 Change is -0.000000000000054 Root 37 : 4.405490772639022 Change is -0.000000000001299 Root 38 : 4.410872263765230 Change is -0.000000000000251 Root 39 : 4.445526417295166 Change is -0.000000000000035 Root 40 : 4.452597458310183 Change is -0.000000000000613 Root 41 : 4.458655852155132 Change is -0.000000000000011 Root 42 : 4.460080490553780 Change is -0.000000000000054 Root 43 : 4.583445369502146 Change is -0.000000000000122 Root 44 : 4.584109276511394 Change is -0.000000000000128 Root 45 : 4.585808618683992 Change is -0.000000000000079 Root 46 : 4.665285003694109 Change is -0.000000000000186 Root 47 : 4.709828455422093 Change is -0.000000000000214 Root 48 : 4.740061714185018 Change is -0.000000000000022 Root 49 : 4.748756711333058 Change is -0.000000000000076 Root 50 : 4.753079741121303 Change is -0.000000000000141 Root 51 : 4.757651993865707 Change is -0.000000000000100 Root 52 : 4.769405186000300 Change is -0.000000000000060 Root 53 : 4.879728777638716 Change is -0.000000000000090 Root 54 : 4.902335537521259 Change is -0.000000000000066 Root 55 : 4.911685567172609 Change is -0.000000000000592 Root 56 : 4.934773813416435 Change is -0.000000000000051 Root 57 : 4.963679596061096 Change is -0.000000000000074 Root 58 : 5.013685934617915 Change is -0.000000000000113 Root 59 : 5.017720537889399 Change is -0.000000000000075 Root 60 : 5.027910550032098 Change is -0.000000000000111 Root 61 : 5.062451436019863 Change is -0.000000000000796 Root 62 : 5.068581364973581 Change is 0.000000000000009 Root 63 : 5.076537217244065 Change is -0.000000000000100 Root 64 : 5.189708356688838 Change is -0.000000000000380 Root 65 : 5.233433756846547 Change is -0.000000000000597 Root 66 : 5.263467944265553 Change is -0.000000000000047 Root 67 : 5.282734393274485 Change is -0.000000000000048 Root 68 : 5.325664035931756 Change is -0.000000000000045 Root 69 : 5.342385715612781 Change is -0.000000000000073 Root 70 : 5.483523702855416 Change is -0.000000000000103 Root 71 : 5.497186053145423 Change is -0.000000000000073 Root 72 : 5.532203214111299 Change is -0.000000000000058 Root 73 : 5.620806990481420 Change is -0.000000000001224 Root 74 : 5.638023644589243 Change is -0.000000000001080 Root 75 : 5.638830711533200 Change is -0.000000000002980 Root 76 : 5.667133682463641 Change is -0.000000000000485 Root 77 : 5.673955397729859 Change is -0.000000000000054 Root 78 : 5.739325518523933 Change is -0.000000000000197 Root 79 : 5.751893481804161 Change is -0.000000000000063 Root 80 : 5.763152290829769 Change is -0.000000000000566 Root 81 : 5.785709452204499 Change is -0.000000000000045 Root 82 : 5.790985490531525 Change is -0.000000000000140 Root 83 : 5.877650989077407 Change is -0.000000000002557 Root 84 : 5.890179045110952 Change is -0.000000000006777 Root 85 : 5.942656796316189 Change is -0.000000000001045 Root 86 : 5.950936218609442 Change is -0.000000000000390 Root 87 : 6.024200952132185 Change is -0.000000000000059 Root 88 : 6.025133619009285 Change is -0.000000000000154 Root 89 : 6.033354976621580 Change is -0.000000000000067 Root 90 : 6.065643353549917 Change is -0.000000000103078 Root 91 : 6.071852350135456 Change is -0.000000000000306 Root 92 : 6.107183889913965 Change is -0.000000000001538 Root 93 : 6.127041535810779 Change is -0.000000000000372 Root 94 : 6.130417190940635 Change is -0.000000000002355 Root 95 : 6.157081603393404 Change is -0.000000000000075 Root 96 : 6.159465482979307 Change is -0.000000000000169 Root 97 : 6.199331618916831 Change is -0.000000000001832 Root 98 : 6.219584309712896 Change is -0.000000000000125 Root 99 : 6.278337793742343 Change is -0.000000000229862 Root 100 : 6.297193663225948 Change is -0.000000000001702 Iteration 9 Dimension 682 NMult 10986 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 0.000001000310299 Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000050494 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000016938 Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000324165 Root 19 not converged, maximum delta is 0.000001000029804 Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000094927 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000475904 Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000066187 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000039165 Root 32 not converged, maximum delta is 0.000001007043019 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000299414 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000408388 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000069832 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001010146359 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001000042974 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000535521 Root 75 not converged, maximum delta is 0.000001000494401 Root 76 not converged, maximum delta is 0.000001000566299 Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000275212 Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000265181 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001805169114 Root 91 not converged, maximum delta is 0.000001000225826 Root 92 not converged, maximum delta is 0.000001000564272 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000016344 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.000001000025668 Root 98 has converged. Root 99 not converged, maximum delta is 0.000009017907348 Root 100 not converged, maximum delta is 0.000001000069202 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437312 Change is -0.000000000000964 Root 2 : 0.879666641306661 Change is -0.000000000000183 Root 3 : 1.262067395218584 Change is 0.000000000000267 Root 4 : 1.278512338761478 Change is 0.000000000000176 Root 5 : 1.569823465757378 Change is -0.000000000000356 Root 6 : 2.397375241215037 Change is -0.000000000000014 Root 7 : 2.403170648687785 Change is -0.000000000000333 Root 8 : 2.459710147096584 Change is -0.000000000000022 Root 9 : 2.608493175101777 Change is 0.000000000000022 Root 10 : 2.623556267384069 Change is -0.000000000000367 Root 11 : 2.633418801103407 Change is -0.000000000000241 Root 12 : 2.633927845500622 Change is 0.000000000000035 Root 13 : 2.637215966223172 Change is 0.000000000000026 Root 14 : 2.958271941737823 Change is -0.000000000000055 Root 15 : 2.960623557999765 Change is -0.000000000000214 Root 16 : 3.073883791263869 Change is 0.000000000000050 Root 17 : 3.251797783347454 Change is -0.000000000000094 Root 18 : 3.252149561931216 Change is 0.000000000000096 Root 19 : 3.255018631368487 Change is -0.000000000000026 Root 20 : 3.273130179419576 Change is -0.000000000000158 Root 21 : 3.438756965081375 Change is -0.000000000000182 Root 22 : 3.589299491599693 Change is 0.000000000000001 Root 23 : 3.681235206645459 Change is -0.000000000000054 Root 24 : 3.710340585087811 Change is -0.000000000000033 Root 25 : 3.721139930636245 Change is -0.000000000000011 Root 26 : 3.766371687910467 Change is -0.000000000000085 Root 27 : 3.871945556366691 Change is -0.000000000000427 Root 28 : 4.032223870281848 Change is -0.000000000000007 Root 29 : 4.034585342272369 Change is -0.000000000000048 Root 30 : 4.070860264908370 Change is -0.000000000000046 Root 31 : 4.128345307863485 Change is -0.000000000000209 Root 32 : 4.232456782418227 Change is -0.000000000008469 Root 33 : 4.248704941940763 Change is -0.000000000000248 Root 34 : 4.263755326763626 Change is -0.000000000000529 Root 35 : 4.267283000052347 Change is -0.000000000000201 Root 36 : 4.289231550724049 Change is -0.000000000000187 Root 37 : 4.405490772638940 Change is -0.000000000000082 Root 38 : 4.410872263765190 Change is -0.000000000000040 Root 39 : 4.445526417295093 Change is -0.000000000000073 Root 40 : 4.452597458310088 Change is -0.000000000000096 Root 41 : 4.458655852155081 Change is -0.000000000000051 Root 42 : 4.460080490553779 Change is -0.000000000000002 Root 43 : 4.583445369502096 Change is -0.000000000000051 Root 44 : 4.584109276511423 Change is 0.000000000000029 Root 45 : 4.585808618683996 Change is 0.000000000000004 Root 46 : 4.665285003694018 Change is -0.000000000000091 Root 47 : 4.709828455421875 Change is -0.000000000000218 Root 48 : 4.740061714185008 Change is -0.000000000000009 Root 49 : 4.748756711332826 Change is -0.000000000000233 Root 50 : 4.753079741120814 Change is -0.000000000000489 Root 51 : 4.757651993865704 Change is -0.000000000000004 Root 52 : 4.769405185999931 Change is -0.000000000000370 Root 53 : 4.879728777638649 Change is -0.000000000000067 Root 54 : 4.902335537521229 Change is -0.000000000000030 Root 55 : 4.911685567172572 Change is -0.000000000000036 Root 56 : 4.934773813416373 Change is -0.000000000000061 Root 57 : 4.963679596061029 Change is -0.000000000000067 Root 58 : 5.013685934617895 Change is -0.000000000000020 Root 59 : 5.017720537889375 Change is -0.000000000000023 Root 60 : 5.027910550032058 Change is -0.000000000000042 Root 61 : 5.062451436019858 Change is -0.000000000000005 Root 62 : 5.068581364973519 Change is -0.000000000000062 Root 63 : 5.076537217244029 Change is -0.000000000000036 Root 64 : 5.189708356688851 Change is 0.000000000000013 Root 65 : 5.233433756846542 Change is -0.000000000000005 Root 66 : 5.263467944264304 Change is -0.000000000001250 Root 67 : 5.282734393274445 Change is -0.000000000000039 Root 68 : 5.325664035931677 Change is -0.000000000000079 Root 69 : 5.342385715612712 Change is -0.000000000000069 Root 70 : 5.483523702855329 Change is -0.000000000000088 Root 71 : 5.497186053145312 Change is -0.000000000000111 Root 72 : 5.532203214111237 Change is -0.000000000000062 Root 73 : 5.620806990478043 Change is -0.000000000003377 Root 74 : 5.638023644588717 Change is -0.000000000000526 Root 75 : 5.638830711531414 Change is -0.000000000001785 Root 76 : 5.667133682463532 Change is -0.000000000000109 Root 77 : 5.673955397729783 Change is -0.000000000000076 Root 78 : 5.739325518523147 Change is -0.000000000000786 Root 79 : 5.751893481804149 Change is -0.000000000000013 Root 80 : 5.763152290829640 Change is -0.000000000000129 Root 81 : 5.785709452204482 Change is -0.000000000000017 Root 82 : 5.790985490531422 Change is -0.000000000000103 Root 83 : 5.877650989073016 Change is -0.000000000004390 Root 84 : 5.890179045109726 Change is -0.000000000001225 Root 85 : 5.942656796316101 Change is -0.000000000000088 Root 86 : 5.950936218609391 Change is -0.000000000000051 Root 87 : 6.024200952132103 Change is -0.000000000000082 Root 88 : 6.025133619009247 Change is -0.000000000000039 Root 89 : 6.033354976621518 Change is -0.000000000000062 Root 90 : 6.065643353463241 Change is -0.000000000086676 Root 91 : 6.071852350135166 Change is -0.000000000000291 Root 92 : 6.107183889913035 Change is -0.000000000000930 Root 93 : 6.127041535809563 Change is -0.000000000001216 Root 94 : 6.130417190939508 Change is -0.000000000001128 Root 95 : 6.157081603393294 Change is -0.000000000000110 Root 96 : 6.159465482979113 Change is -0.000000000000194 Root 97 : 6.199331618916266 Change is -0.000000000000565 Root 98 : 6.219584309712752 Change is -0.000000000000144 Root 99 : 6.278337793234318 Change is -0.000000000508025 Root 100 : 6.297193663224530 Change is -0.000000000001418 Iteration 10 Dimension 706 NMult 11010 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000029771 Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.000001000054898 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000133643 Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001001339239 Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001013144457 Root 33 not converged, maximum delta is 0.000001001221844 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000056189 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000257697 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000623262 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000279544 Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000443860 Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000005524 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001001184893 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000068548 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000038036 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000279697 Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000362578 Root 84 has converged. Root 85 has converged. Root 86 not converged, maximum delta is 0.000001000016665 Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001016007298 Root 91 not converged, maximum delta is 0.000001000236583 Root 92 not converged, maximum delta is 0.000001000311428 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000008260723991 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438108 Change is 0.000000000000796 Root 2 : 0.879666641306652 Change is -0.000000000000009 Root 3 : 1.262067395218547 Change is -0.000000000000037 Root 4 : 1.278512338761357 Change is -0.000000000000120 Root 5 : 1.569823465757497 Change is 0.000000000000119 Root 6 : 2.397375241214837 Change is -0.000000000000200 Root 7 : 2.403170648687386 Change is -0.000000000000399 Root 8 : 2.459710147096438 Change is -0.000000000000146 Root 9 : 2.608493175101624 Change is -0.000000000000152 Root 10 : 2.623556267383782 Change is -0.000000000000287 Root 11 : 2.633418801103490 Change is 0.000000000000083 Root 12 : 2.633927845500494 Change is -0.000000000000128 Root 13 : 2.637215966222952 Change is -0.000000000000220 Root 14 : 2.958271941737721 Change is -0.000000000000102 Root 15 : 2.960623557999869 Change is 0.000000000000104 Root 16 : 3.073883791263586 Change is -0.000000000000284 Root 17 : 3.251797783347629 Change is 0.000000000000175 Root 18 : 3.252149561930892 Change is -0.000000000000324 Root 19 : 3.255018631368123 Change is -0.000000000000365 Root 20 : 3.273130179419688 Change is 0.000000000000111 Root 21 : 3.438756965080886 Change is -0.000000000000489 Root 22 : 3.589299491599628 Change is -0.000000000000065 Root 23 : 3.681235206645463 Change is 0.000000000000003 Root 24 : 3.710340585087686 Change is -0.000000000000125 Root 25 : 3.721139930636136 Change is -0.000000000000110 Root 26 : 3.766371687910529 Change is 0.000000000000062 Root 27 : 3.871945556366659 Change is -0.000000000000032 Root 28 : 4.032223870281862 Change is 0.000000000000014 Root 29 : 4.034585342272126 Change is -0.000000000000242 Root 30 : 4.070860264908385 Change is 0.000000000000016 Root 31 : 4.128345307863349 Change is -0.000000000000136 Root 32 : 4.232456782408935 Change is -0.000000000009293 Root 33 : 4.248704941940402 Change is -0.000000000000361 Root 34 : 4.263755326763321 Change is -0.000000000000304 Root 35 : 4.267283000052023 Change is -0.000000000000323 Root 36 : 4.289231550723908 Change is -0.000000000000141 Root 37 : 4.405490772638512 Change is -0.000000000000428 Root 38 : 4.410872263765084 Change is -0.000000000000106 Root 39 : 4.445526417294777 Change is -0.000000000000316 Root 40 : 4.452597458309917 Change is -0.000000000000170 Root 41 : 4.458655852155035 Change is -0.000000000000046 Root 42 : 4.460080490553690 Change is -0.000000000000089 Root 43 : 4.583445369502056 Change is -0.000000000000039 Root 44 : 4.584109276511281 Change is -0.000000000000142 Root 45 : 4.585808618683899 Change is -0.000000000000097 Root 46 : 4.665285003693891 Change is -0.000000000000127 Root 47 : 4.709828455421764 Change is -0.000000000000111 Root 48 : 4.740061714184977 Change is -0.000000000000032 Root 49 : 4.748756711332740 Change is -0.000000000000086 Root 50 : 4.753079741120540 Change is -0.000000000000274 Root 51 : 4.757651993865599 Change is -0.000000000000104 Root 52 : 4.769405185999894 Change is -0.000000000000037 Root 53 : 4.879728777638609 Change is -0.000000000000040 Root 54 : 4.902335537521190 Change is -0.000000000000039 Root 55 : 4.911685567172577 Change is 0.000000000000004 Root 56 : 4.934773813416295 Change is -0.000000000000078 Root 57 : 4.963679596061025 Change is -0.000000000000003 Root 58 : 5.013685934617832 Change is -0.000000000000063 Root 59 : 5.017720537889305 Change is -0.000000000000070 Root 60 : 5.027910550031179 Change is -0.000000000000878 Root 61 : 5.062451436019805 Change is -0.000000000000053 Root 62 : 5.068581364973513 Change is -0.000000000000006 Root 63 : 5.076537217244002 Change is -0.000000000000026 Root 64 : 5.189708356688750 Change is -0.000000000000100 Root 65 : 5.233433756846460 Change is -0.000000000000082 Root 66 : 5.263467944264238 Change is -0.000000000000066 Root 67 : 5.282734393274402 Change is -0.000000000000044 Root 68 : 5.325664035931686 Change is 0.000000000000009 Root 69 : 5.342385715612683 Change is -0.000000000000029 Root 70 : 5.483523702855337 Change is 0.000000000000008 Root 71 : 5.497186053145279 Change is -0.000000000000033 Root 72 : 5.532203214111163 Change is -0.000000000000073 Root 73 : 5.620806990477932 Change is -0.000000000000111 Root 74 : 5.638023644588562 Change is -0.000000000000156 Root 75 : 5.638830711531005 Change is -0.000000000000409 Root 76 : 5.667133682463234 Change is -0.000000000000298 Root 77 : 5.673955397729727 Change is -0.000000000000056 Root 78 : 5.739325518523069 Change is -0.000000000000079 Root 79 : 5.751893481802894 Change is -0.000000000001254 Root 80 : 5.763152290829613 Change is -0.000000000000027 Root 81 : 5.785709452204426 Change is -0.000000000000056 Root 82 : 5.790985490531342 Change is -0.000000000000080 Root 83 : 5.877650989071650 Change is -0.000000000001367 Root 84 : 5.890179045109489 Change is -0.000000000000238 Root 85 : 5.942656796315976 Change is -0.000000000000125 Root 86 : 5.950936218609219 Change is -0.000000000000172 Root 87 : 6.024200952132031 Change is -0.000000000000072 Root 88 : 6.025133619009222 Change is -0.000000000000025 Root 89 : 6.033354976621328 Change is -0.000000000000190 Root 90 : 6.065643353437308 Change is -0.000000000025932 Root 91 : 6.071852350133470 Change is -0.000000000001696 Root 92 : 6.107183889902756 Change is -0.000000000010279 Root 93 : 6.127041535807567 Change is -0.000000000001996 Root 94 : 6.130417190938804 Change is -0.000000000000704 Root 95 : 6.157081603393274 Change is -0.000000000000020 Root 96 : 6.159465482978814 Change is -0.000000000000298 Root 97 : 6.199331618915978 Change is -0.000000000000288 Root 98 : 6.219584309712543 Change is -0.000000000000208 Root 99 : 6.278337792836570 Change is -0.000000000397748 Root 100 : 6.297193663222492 Change is -0.000000000002038 Iteration 11 Dimension 725 NMult 11029 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000072488 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000163106 Root 23 not converged, maximum delta is 0.000001000054887 Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001000066379 Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000053480 Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001005369465 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000062643 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000101070 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000173128 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000166522 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000008980 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000197797 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000142347 Root 91 not converged, maximum delta is 0.000001000236652 Root 92 not converged, maximum delta is 0.000001002691722 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000196500 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000003565930842 Root 100 not converged, maximum delta is 0.000001000466252 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437951 Change is -0.000000000000157 Root 2 : 0.879666641306477 Change is -0.000000000000176 Root 3 : 1.262067395217815 Change is -0.000000000000732 Root 4 : 1.278512338760920 Change is -0.000000000000437 Root 5 : 1.569823465757016 Change is -0.000000000000481 Root 6 : 2.397375241214570 Change is -0.000000000000267 Root 7 : 2.403170648687395 Change is 0.000000000000009 Root 8 : 2.459710147096522 Change is 0.000000000000084 Root 9 : 2.608493175101220 Change is -0.000000000000405 Root 10 : 2.623556267383841 Change is 0.000000000000059 Root 11 : 2.633418801103410 Change is -0.000000000000080 Root 12 : 2.633927845500468 Change is -0.000000000000026 Root 13 : 2.637215966222940 Change is -0.000000000000012 Root 14 : 2.958271941737729 Change is 0.000000000000009 Root 15 : 2.960623557999795 Change is -0.000000000000074 Root 16 : 3.073883791263368 Change is -0.000000000000218 Root 17 : 3.251797783347376 Change is -0.000000000000253 Root 18 : 3.252149561930719 Change is -0.000000000000173 Root 19 : 3.255018631367901 Change is -0.000000000000222 Root 20 : 3.273130179419457 Change is -0.000000000000231 Root 21 : 3.438756965080939 Change is 0.000000000000053 Root 22 : 3.589299491599663 Change is 0.000000000000035 Root 23 : 3.681235206645073 Change is -0.000000000000390 Root 24 : 3.710340585087716 Change is 0.000000000000029 Root 25 : 3.721139930635731 Change is -0.000000000000405 Root 26 : 3.766371687910447 Change is -0.000000000000082 Root 27 : 3.871945556366661 Change is 0.000000000000002 Root 28 : 4.032223870281652 Change is -0.000000000000210 Root 29 : 4.034585342272034 Change is -0.000000000000092 Root 30 : 4.070860264908266 Change is -0.000000000000119 Root 31 : 4.128345307863365 Change is 0.000000000000016 Root 32 : 4.232456782401814 Change is -0.000000000007120 Root 33 : 4.248704941938983 Change is -0.000000000001419 Root 34 : 4.263755326763048 Change is -0.000000000000273 Root 35 : 4.267283000051806 Change is -0.000000000000217 Root 36 : 4.289231550723803 Change is -0.000000000000105 Root 37 : 4.405490772638440 Change is -0.000000000000073 Root 38 : 4.410872263765087 Change is 0.000000000000002 Root 39 : 4.445526417294709 Change is -0.000000000000067 Root 40 : 4.452597458309881 Change is -0.000000000000037 Root 41 : 4.458655852154476 Change is -0.000000000000559 Root 42 : 4.460080490553636 Change is -0.000000000000054 Root 43 : 4.583445369502069 Change is 0.000000000000013 Root 44 : 4.584109276511302 Change is 0.000000000000020 Root 45 : 4.585808618683870 Change is -0.000000000000029 Root 46 : 4.665285003693841 Change is -0.000000000000051 Root 47 : 4.709828455421780 Change is 0.000000000000017 Root 48 : 4.740061714184889 Change is -0.000000000000088 Root 49 : 4.748756711332687 Change is -0.000000000000053 Root 50 : 4.753079741120511 Change is -0.000000000000029 Root 51 : 4.757651993865613 Change is 0.000000000000014 Root 52 : 4.769405185999602 Change is -0.000000000000292 Root 53 : 4.879728777638504 Change is -0.000000000000105 Root 54 : 4.902335537521165 Change is -0.000000000000025 Root 55 : 4.911685567172496 Change is -0.000000000000081 Root 56 : 4.934773813416294 Change is -0.000000000000001 Root 57 : 4.963679596060958 Change is -0.000000000000068 Root 58 : 5.013685934616831 Change is -0.000000000001001 Root 59 : 5.017720537889216 Change is -0.000000000000088 Root 60 : 5.027910550031080 Change is -0.000000000000099 Root 61 : 5.062451436019365 Change is -0.000000000000440 Root 62 : 5.068581364973453 Change is -0.000000000000060 Root 63 : 5.076537217243954 Change is -0.000000000000048 Root 64 : 5.189708356688644 Change is -0.000000000000106 Root 65 : 5.233433756845995 Change is -0.000000000000464 Root 66 : 5.263467944264232 Change is -0.000000000000005 Root 67 : 5.282734393274296 Change is -0.000000000000106 Root 68 : 5.325664035931606 Change is -0.000000000000080 Root 69 : 5.342385715612259 Change is -0.000000000000424 Root 70 : 5.483523702855284 Change is -0.000000000000053 Root 71 : 5.497186053145247 Change is -0.000000000000033 Root 72 : 5.532203214111117 Change is -0.000000000000047 Root 73 : 5.620806990477800 Change is -0.000000000000132 Root 74 : 5.638023644588341 Change is -0.000000000000221 Root 75 : 5.638830711530893 Change is -0.000000000000112 Root 76 : 5.667133682462970 Change is -0.000000000000264 Root 77 : 5.673955397729641 Change is -0.000000000000086 Root 78 : 5.739325518522950 Change is -0.000000000000119 Root 79 : 5.751893481802820 Change is -0.000000000000074 Root 80 : 5.763152290829501 Change is -0.000000000000112 Root 81 : 5.785709452203724 Change is -0.000000000000702 Root 82 : 5.790985490531219 Change is -0.000000000000122 Root 83 : 5.877650989070648 Change is -0.000000000001002 Root 84 : 5.890179045108850 Change is -0.000000000000639 Root 85 : 5.942656796315796 Change is -0.000000000000181 Root 86 : 5.950936218609145 Change is -0.000000000000075 Root 87 : 6.024200952131976 Change is -0.000000000000055 Root 88 : 6.025133619008920 Change is -0.000000000000301 Root 89 : 6.033354976621332 Change is 0.000000000000005 Root 90 : 6.065643353429068 Change is -0.000000000008241 Root 91 : 6.071852350132897 Change is -0.000000000000572 Root 92 : 6.107183889894971 Change is -0.000000000007785 Root 93 : 6.127041535805810 Change is -0.000000000001758 Root 94 : 6.130417190938340 Change is -0.000000000000464 Root 95 : 6.157081603393208 Change is -0.000000000000066 Root 96 : 6.159465482978553 Change is -0.000000000000261 Root 97 : 6.199331618915838 Change is -0.000000000000140 Root 98 : 6.219584309712279 Change is -0.000000000000264 Root 99 : 6.278337792693158 Change is -0.000000000143412 Root 100 : 6.297193663222169 Change is -0.000000000000323 Iteration 12 Dimension 741 NMult 11045 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. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000114490 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.000001006666602 Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000070267 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000018226 Root 32 not converged, maximum delta is 0.000001005367768 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.000001000019932 Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000129392 Root 42 not converged, maximum delta is 0.000001003201555 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000076979 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000031169 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001010269522 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000300420 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000027601 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000155155 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002008539 Root 91 not converged, maximum delta is 0.000001000333274 Root 92 not converged, maximum delta is 0.000001000195089 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000000929 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001946152221 Root 100 not converged, maximum delta is 0.000001000337314 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438028 Change is 0.000000000000077 Root 2 : 0.879666641306631 Change is 0.000000000000155 Root 3 : 1.262067395218016 Change is 0.000000000000201 Root 4 : 1.278512338761363 Change is 0.000000000000444 Root 5 : 1.569823465757477 Change is 0.000000000000461 Root 6 : 2.397375241214771 Change is 0.000000000000201 Root 7 : 2.403170648687163 Change is -0.000000000000232 Root 8 : 2.459710147096489 Change is -0.000000000000033 Root 9 : 2.608493175101620 Change is 0.000000000000400 Root 10 : 2.623556267383926 Change is 0.000000000000085 Root 11 : 2.633418801103379 Change is -0.000000000000031 Root 12 : 2.633927845500410 Change is -0.000000000000059 Root 13 : 2.637215966223009 Change is 0.000000000000069 Root 14 : 2.958271941737770 Change is 0.000000000000041 Root 15 : 2.960623557999843 Change is 0.000000000000048 Root 16 : 3.073883791263016 Change is -0.000000000000352 Root 17 : 3.251797783347443 Change is 0.000000000000067 Root 18 : 3.252149561930664 Change is -0.000000000000054 Root 19 : 3.255018631367749 Change is -0.000000000000152 Root 20 : 3.273130179419516 Change is 0.000000000000059 Root 21 : 3.438756965080781 Change is -0.000000000000159 Root 22 : 3.589299491599215 Change is -0.000000000000448 Root 23 : 3.681235206645210 Change is 0.000000000000137 Root 24 : 3.710340585087586 Change is -0.000000000000130 Root 25 : 3.721139930635819 Change is 0.000000000000088 Root 26 : 3.766371687909829 Change is -0.000000000000617 Root 27 : 3.871945556366602 Change is -0.000000000000059 Root 28 : 4.032223870281680 Change is 0.000000000000028 Root 29 : 4.034585342271846 Change is -0.000000000000187 Root 30 : 4.070860264908312 Change is 0.000000000000046 Root 31 : 4.128345307863413 Change is 0.000000000000048 Root 32 : 4.232456782396398 Change is -0.000000000005416 Root 33 : 4.248704941938889 Change is -0.000000000000094 Root 34 : 4.263755326762877 Change is -0.000000000000171 Root 35 : 4.267283000051727 Change is -0.000000000000080 Root 36 : 4.289231550723827 Change is 0.000000000000024 Root 37 : 4.405490772638395 Change is -0.000000000000044 Root 38 : 4.410872263764797 Change is -0.000000000000289 Root 39 : 4.445526417294677 Change is -0.000000000000032 Root 40 : 4.452597458309856 Change is -0.000000000000025 Root 41 : 4.458655852154442 Change is -0.000000000000034 Root 42 : 4.460080490553076 Change is -0.000000000000560 Root 43 : 4.583445369502051 Change is -0.000000000000018 Root 44 : 4.584109276511236 Change is -0.000000000000066 Root 45 : 4.585808618683887 Change is 0.000000000000017 Root 46 : 4.665285003693781 Change is -0.000000000000059 Root 47 : 4.709828455421753 Change is -0.000000000000028 Root 48 : 4.740061714184860 Change is -0.000000000000029 Root 49 : 4.748756711332690 Change is 0.000000000000003 Root 50 : 4.753079741120444 Change is -0.000000000000067 Root 51 : 4.757651993865570 Change is -0.000000000000042 Root 52 : 4.769405185999578 Change is -0.000000000000023 Root 53 : 4.879728777638494 Change is -0.000000000000010 Root 54 : 4.902335537521103 Change is -0.000000000000063 Root 55 : 4.911685567172445 Change is -0.000000000000051 Root 56 : 4.934773813416302 Change is 0.000000000000008 Root 57 : 4.963679596060993 Change is 0.000000000000035 Root 58 : 5.013685934616851 Change is 0.000000000000021 Root 59 : 5.017720537889232 Change is 0.000000000000014 Root 60 : 5.027910550031111 Change is 0.000000000000031 Root 61 : 5.062451436019176 Change is -0.000000000000190 Root 62 : 5.068581364973467 Change is 0.000000000000014 Root 63 : 5.076537217243989 Change is 0.000000000000034 Root 64 : 5.189708356688735 Change is 0.000000000000091 Root 65 : 5.233433756845749 Change is -0.000000000000247 Root 66 : 5.263467944264163 Change is -0.000000000000069 Root 67 : 5.282734393274289 Change is -0.000000000000007 Root 68 : 5.325664035931518 Change is -0.000000000000088 Root 69 : 5.342385715612274 Change is 0.000000000000015 Root 70 : 5.483523702855284 Change is 0.000000000000000 Root 71 : 5.497186053145191 Change is -0.000000000000056 Root 72 : 5.532203214111165 Change is 0.000000000000048 Root 73 : 5.620806990477801 Change is 0.000000000000002 Root 74 : 5.638023644588394 Change is 0.000000000000053 Root 75 : 5.638830711530860 Change is -0.000000000000034 Root 76 : 5.667133682462973 Change is 0.000000000000002 Root 77 : 5.673955397729562 Change is -0.000000000000079 Root 78 : 5.739325518522951 Change is 0.000000000000001 Root 79 : 5.751893481802754 Change is -0.000000000000066 Root 80 : 5.763152290829458 Change is -0.000000000000043 Root 81 : 5.785709452203649 Change is -0.000000000000076 Root 82 : 5.790985490531194 Change is -0.000000000000025 Root 83 : 5.877650989070364 Change is -0.000000000000283 Root 84 : 5.890179045108732 Change is -0.000000000000119 Root 85 : 5.942656796315648 Change is -0.000000000000147 Root 86 : 5.950936218609082 Change is -0.000000000000063 Root 87 : 6.024200952131959 Change is -0.000000000000017 Root 88 : 6.025133619009101 Change is 0.000000000000181 Root 89 : 6.033354976621279 Change is -0.000000000000053 Root 90 : 6.065643353425579 Change is -0.000000000003489 Root 91 : 6.071852350132587 Change is -0.000000000000310 Root 92 : 6.107183889892389 Change is -0.000000000002582 Root 93 : 6.127041535805295 Change is -0.000000000000515 Root 94 : 6.130417190937909 Change is -0.000000000000432 Root 95 : 6.157081603393118 Change is -0.000000000000089 Root 96 : 6.159465482978412 Change is -0.000000000000141 Root 97 : 6.199331618915802 Change is -0.000000000000036 Root 98 : 6.219584309712148 Change is -0.000000000000131 Root 99 : 6.278337792639170 Change is -0.000000000053987 Root 100 : 6.297193663221659 Change is -0.000000000000510 Iteration 13 Dimension 758 NMult 11062 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000039146 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 not converged, maximum delta is 0.000001000023435 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000064991 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001001809063 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000058711 Root 32 not converged, maximum delta is 0.000001000589556 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001000129391 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001001603164 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000031178 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000061661 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000057781 Root 76 not converged, maximum delta is 0.000001000265210 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 not converged, maximum delta is 0.000001000022073 Root 92 not converged, maximum delta is 0.000001004576302 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000026138 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001407854566 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036436596 Change is -0.000000000001433 Root 2 : 0.879666641306254 Change is -0.000000000000378 Root 3 : 1.262067395218247 Change is 0.000000000000231 Root 4 : 1.278512338761177 Change is -0.000000000000186 Root 5 : 1.569823465757194 Change is -0.000000000000283 Root 6 : 2.397375241214499 Change is -0.000000000000272 Root 7 : 2.403170648686994 Change is -0.000000000000169 Root 8 : 2.459710147096382 Change is -0.000000000000107 Root 9 : 2.608493175101322 Change is -0.000000000000298 Root 10 : 2.623556267383694 Change is -0.000000000000233 Root 11 : 2.633418801103313 Change is -0.000000000000066 Root 12 : 2.633927845499727 Change is -0.000000000000683 Root 13 : 2.637215966222783 Change is -0.000000000000226 Root 14 : 2.958271941737634 Change is -0.000000000000136 Root 15 : 2.960623557999812 Change is -0.000000000000031 Root 16 : 3.073883791263239 Change is 0.000000000000224 Root 17 : 3.251797783347555 Change is 0.000000000000112 Root 18 : 3.252149561930830 Change is 0.000000000000165 Root 19 : 3.255018631367840 Change is 0.000000000000091 Root 20 : 3.273130179419571 Change is 0.000000000000056 Root 21 : 3.438756965080689 Change is -0.000000000000092 Root 22 : 3.589299491599314 Change is 0.000000000000099 Root 23 : 3.681235206645001 Change is -0.000000000000209 Root 24 : 3.710340585087637 Change is 0.000000000000051 Root 25 : 3.721139930635672 Change is -0.000000000000147 Root 26 : 3.766371687909536 Change is -0.000000000000293 Root 27 : 3.871945556366680 Change is 0.000000000000078 Root 28 : 4.032223870281729 Change is 0.000000000000049 Root 29 : 4.034585342271867 Change is 0.000000000000020 Root 30 : 4.070860264908233 Change is -0.000000000000079 Root 31 : 4.128345307863218 Change is -0.000000000000195 Root 32 : 4.232456782392594 Change is -0.000000000003804 Root 33 : 4.248704941938720 Change is -0.000000000000168 Root 34 : 4.263755326762627 Change is -0.000000000000249 Root 35 : 4.267283000051581 Change is -0.000000000000146 Root 36 : 4.289231550723781 Change is -0.000000000000046 Root 37 : 4.405490772638364 Change is -0.000000000000032 Root 38 : 4.410872263764777 Change is -0.000000000000020 Root 39 : 4.445526417294720 Change is 0.000000000000042 Root 40 : 4.452597458309608 Change is -0.000000000000248 Root 41 : 4.458655852154343 Change is -0.000000000000099 Root 42 : 4.460080490553005 Change is -0.000000000000071 Root 43 : 4.583445369502047 Change is -0.000000000000004 Root 44 : 4.584109276511273 Change is 0.000000000000037 Root 45 : 4.585808618683840 Change is -0.000000000000048 Root 46 : 4.665285003693653 Change is -0.000000000000128 Root 47 : 4.709828455421668 Change is -0.000000000000085 Root 48 : 4.740061714184812 Change is -0.000000000000047 Root 49 : 4.748756711332607 Change is -0.000000000000082 Root 50 : 4.753079741120469 Change is 0.000000000000025 Root 51 : 4.757651993865506 Change is -0.000000000000063 Root 52 : 4.769405185999604 Change is 0.000000000000026 Root 53 : 4.879728777638409 Change is -0.000000000000085 Root 54 : 4.902335537521061 Change is -0.000000000000042 Root 55 : 4.911685567172397 Change is -0.000000000000048 Root 56 : 4.934773813416234 Change is -0.000000000000069 Root 57 : 4.963679596060909 Change is -0.000000000000083 Root 58 : 5.013685934616781 Change is -0.000000000000070 Root 59 : 5.017720537889178 Change is -0.000000000000053 Root 60 : 5.027910550031072 Change is -0.000000000000039 Root 61 : 5.062451436019137 Change is -0.000000000000039 Root 62 : 5.068581364973389 Change is -0.000000000000078 Root 63 : 5.076537217243869 Change is -0.000000000000120 Root 64 : 5.189708356688700 Change is -0.000000000000035 Root 65 : 5.233433756845536 Change is -0.000000000000213 Root 66 : 5.263467944264137 Change is -0.000000000000026 Root 67 : 5.282734393274327 Change is 0.000000000000039 Root 68 : 5.325664035931569 Change is 0.000000000000052 Root 69 : 5.342385715612049 Change is -0.000000000000225 Root 70 : 5.483523702855281 Change is -0.000000000000002 Root 71 : 5.497186053145222 Change is 0.000000000000032 Root 72 : 5.532203214111072 Change is -0.000000000000093 Root 73 : 5.620806990477768 Change is -0.000000000000033 Root 74 : 5.638023644588343 Change is -0.000000000000051 Root 75 : 5.638830711530713 Change is -0.000000000000147 Root 76 : 5.667133682462935 Change is -0.000000000000039 Root 77 : 5.673955397729663 Change is 0.000000000000101 Root 78 : 5.739325518522898 Change is -0.000000000000054 Root 79 : 5.751893481802710 Change is -0.000000000000045 Root 80 : 5.763152290829398 Change is -0.000000000000060 Root 81 : 5.785709452203654 Change is 0.000000000000005 Root 82 : 5.790985490531157 Change is -0.000000000000037 Root 83 : 5.877650989067059 Change is -0.000000000003305 Root 84 : 5.890179045108585 Change is -0.000000000000147 Root 85 : 5.942656796315635 Change is -0.000000000000014 Root 86 : 5.950936218609071 Change is -0.000000000000011 Root 87 : 6.024200952131858 Change is -0.000000000000101 Root 88 : 6.025133619009047 Change is -0.000000000000054 Root 89 : 6.033354976621225 Change is -0.000000000000054 Root 90 : 6.065643353424151 Change is -0.000000000001428 Root 91 : 6.071852350132457 Change is -0.000000000000129 Root 92 : 6.107183889891560 Change is -0.000000000000829 Root 93 : 6.127041535804845 Change is -0.000000000000449 Root 94 : 6.130417190937542 Change is -0.000000000000367 Root 95 : 6.157081603393118 Change is 0.000000000000000 Root 96 : 6.159465482978333 Change is -0.000000000000079 Root 97 : 6.199331618915842 Change is 0.000000000000041 Root 98 : 6.219584309712125 Change is -0.000000000000023 Root 99 : 6.278337792600952 Change is -0.000000000038219 Root 100 : 6.297193663221421 Change is -0.000000000000238 Iteration 14 Dimension 772 NMult 11076 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000039146 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000127979 Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 not converged, maximum delta is 0.000001000000326 Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000733902 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000055507 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000811132 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001000018221 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.000001000459309 Root 75 not converged, maximum delta is 0.000001000057779 Root 76 not converged, maximum delta is 0.000001000265217 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000453982 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 not converged, maximum delta is 0.000001000031595 Root 94 not converged, maximum delta is 0.000001002697118 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001124230402 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036436712 Change is 0.000000000000116 Root 2 : 0.879666641306494 Change is 0.000000000000240 Root 3 : 1.262067395217919 Change is -0.000000000000328 Root 4 : 1.278512338761084 Change is -0.000000000000094 Root 5 : 1.569823465757363 Change is 0.000000000000169 Root 6 : 2.397375241214140 Change is -0.000000000000360 Root 7 : 2.403170648687424 Change is 0.000000000000431 Root 8 : 2.459710147096112 Change is -0.000000000000270 Root 9 : 2.608493175101536 Change is 0.000000000000214 Root 10 : 2.623556267383505 Change is -0.000000000000189 Root 11 : 2.633418801103414 Change is 0.000000000000101 Root 12 : 2.633927845499943 Change is 0.000000000000216 Root 13 : 2.637215966222907 Change is 0.000000000000124 Root 14 : 2.958271941737540 Change is -0.000000000000095 Root 15 : 2.960623557999696 Change is -0.000000000000116 Root 16 : 3.073883791263031 Change is -0.000000000000209 Root 17 : 3.251797783347348 Change is -0.000000000000207 Root 18 : 3.252149561930692 Change is -0.000000000000137 Root 19 : 3.255018631367809 Change is -0.000000000000031 Root 20 : 3.273130179419598 Change is 0.000000000000026 Root 21 : 3.438756965080772 Change is 0.000000000000083 Root 22 : 3.589299491599073 Change is -0.000000000000240 Root 23 : 3.681235206645025 Change is 0.000000000000024 Root 24 : 3.710340585087500 Change is -0.000000000000137 Root 25 : 3.721139930635693 Change is 0.000000000000020 Root 26 : 3.766371687909518 Change is -0.000000000000019 Root 27 : 3.871945556366589 Change is -0.000000000000091 Root 28 : 4.032223870281721 Change is -0.000000000000008 Root 29 : 4.034585342271812 Change is -0.000000000000056 Root 30 : 4.070860264908299 Change is 0.000000000000067 Root 31 : 4.128345307863106 Change is -0.000000000000112 Root 32 : 4.232456782390484 Change is -0.000000000002110 Root 33 : 4.248704941938715 Change is -0.000000000000005 Root 34 : 4.263755326762642 Change is 0.000000000000014 Root 35 : 4.267283000051632 Change is 0.000000000000051 Root 36 : 4.289231550723701 Change is -0.000000000000080 Root 37 : 4.405490772638378 Change is 0.000000000000014 Root 38 : 4.410872263764769 Change is -0.000000000000008 Root 39 : 4.445526417294651 Change is -0.000000000000068 Root 40 : 4.452597458309579 Change is -0.000000000000029 Root 41 : 4.458655852154340 Change is -0.000000000000003 Root 42 : 4.460080490552900 Change is -0.000000000000105 Root 43 : 4.583445369501912 Change is -0.000000000000135 Root 44 : 4.584109276511252 Change is -0.000000000000021 Root 45 : 4.585808618683850 Change is 0.000000000000010 Root 46 : 4.665285003693763 Change is 0.000000000000110 Root 47 : 4.709828455421718 Change is 0.000000000000050 Root 48 : 4.740061714184787 Change is -0.000000000000026 Root 49 : 4.748756711332399 Change is -0.000000000000208 Root 50 : 4.753079741120427 Change is -0.000000000000042 Root 51 : 4.757651993865476 Change is -0.000000000000030 Root 52 : 4.769405185999531 Change is -0.000000000000073 Root 53 : 4.879728777638416 Change is 0.000000000000008 Root 54 : 4.902335537521057 Change is -0.000000000000005 Root 55 : 4.911685567172425 Change is 0.000000000000027 Root 56 : 4.934773813416260 Change is 0.000000000000026 Root 57 : 4.963679596060886 Change is -0.000000000000023 Root 58 : 5.013685934616856 Change is 0.000000000000074 Root 59 : 5.017720537889216 Change is 0.000000000000038 Root 60 : 5.027910550031057 Change is -0.000000000000014 Root 61 : 5.062451436019000 Change is -0.000000000000137 Root 62 : 5.068581364973523 Change is 0.000000000000134 Root 63 : 5.076537217243929 Change is 0.000000000000060 Root 64 : 5.189708356688656 Change is -0.000000000000045 Root 65 : 5.233433756845465 Change is -0.000000000000071 Root 66 : 5.263467944264131 Change is -0.000000000000006 Root 67 : 5.282734393274248 Change is -0.000000000000079 Root 68 : 5.325664035931544 Change is -0.000000000000026 Root 69 : 5.342385715612045 Change is -0.000000000000004 Root 70 : 5.483523702855252 Change is -0.000000000000029 Root 71 : 5.497186053145167 Change is -0.000000000000055 Root 72 : 5.532203214111067 Change is -0.000000000000006 Root 73 : 5.620806990477597 Change is -0.000000000000171 Root 74 : 5.638023644588355 Change is 0.000000000000011 Root 75 : 5.638830711530680 Change is -0.000000000000033 Root 76 : 5.667133682462704 Change is -0.000000000000230 Root 77 : 5.673955397729555 Change is -0.000000000000107 Root 78 : 5.739325518522894 Change is -0.000000000000003 Root 79 : 5.751893481802720 Change is 0.000000000000011 Root 80 : 5.763152290829383 Change is -0.000000000000015 Root 81 : 5.785709452203584 Change is -0.000000000000069 Root 82 : 5.790985490531193 Change is 0.000000000000036 Root 83 : 5.877650989066873 Change is -0.000000000000186 Root 84 : 5.890179045108551 Change is -0.000000000000034 Root 85 : 5.942656796315640 Change is 0.000000000000005 Root 86 : 5.950936218609093 Change is 0.000000000000023 Root 87 : 6.024200952131924 Change is 0.000000000000066 Root 88 : 6.025133619009052 Change is 0.000000000000005 Root 89 : 6.033354976621167 Change is -0.000000000000057 Root 90 : 6.065643353423291 Change is -0.000000000000859 Root 91 : 6.071852350132334 Change is -0.000000000000124 Root 92 : 6.107183889891468 Change is -0.000000000000092 Root 93 : 6.127041535804626 Change is -0.000000000000219 Root 94 : 6.130417190937108 Change is -0.000000000000433 Root 95 : 6.157081603393056 Change is -0.000000000000062 Root 96 : 6.159465482978220 Change is -0.000000000000113 Root 97 : 6.199331618915753 Change is -0.000000000000089 Root 98 : 6.219584309712113 Change is -0.000000000000011 Root 99 : 6.278337792574348 Change is -0.000000000026604 Root 100 : 6.297193663221284 Change is -0.000000000000137 Iteration 15 Dimension 783 NMult 11087 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 not converged, maximum delta is 0.000001000022277 Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000284402 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 not converged, maximum delta is 0.000001001002429 Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000141980 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000030811 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001000065074 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 not converged, maximum delta is 0.000001000223898 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001001303289 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437455 Change is 0.000000000000744 Root 2 : 0.879666641305136 Change is -0.000000000001357 Root 3 : 1.262067395217848 Change is -0.000000000000071 Root 4 : 1.278512338760468 Change is -0.000000000000616 Root 5 : 1.569823465757503 Change is 0.000000000000140 Root 6 : 2.397375241214511 Change is 0.000000000000371 Root 7 : 2.403170648687494 Change is 0.000000000000070 Root 8 : 2.459710147096239 Change is 0.000000000000127 Root 9 : 2.608493175101409 Change is -0.000000000000127 Root 10 : 2.623556267383489 Change is -0.000000000000016 Root 11 : 2.633418801103402 Change is -0.000000000000012 Root 12 : 2.633927845499768 Change is -0.000000000000175 Root 13 : 2.637215966222858 Change is -0.000000000000050 Root 14 : 2.958271941737660 Change is 0.000000000000120 Root 15 : 2.960623557999492 Change is -0.000000000000205 Root 16 : 3.073883791263205 Change is 0.000000000000174 Root 17 : 3.251797783347358 Change is 0.000000000000011 Root 18 : 3.252149561930793 Change is 0.000000000000101 Root 19 : 3.255018631367587 Change is -0.000000000000222 Root 20 : 3.273130179419443 Change is -0.000000000000155 Root 21 : 3.438756965080812 Change is 0.000000000000041 Root 22 : 3.589299491598982 Change is -0.000000000000092 Root 23 : 3.681235206645077 Change is 0.000000000000052 Root 24 : 3.710340585087550 Change is 0.000000000000051 Root 25 : 3.721139930635648 Change is -0.000000000000045 Root 26 : 3.766371687909448 Change is -0.000000000000069 Root 27 : 3.871945556366560 Change is -0.000000000000029 Root 28 : 4.032223870281635 Change is -0.000000000000085 Root 29 : 4.034585342271732 Change is -0.000000000000079 Root 30 : 4.070860264908293 Change is -0.000000000000007 Root 31 : 4.128345307863102 Change is -0.000000000000005 Root 32 : 4.232456782389804 Change is -0.000000000000680 Root 33 : 4.248704941938689 Change is -0.000000000000026 Root 34 : 4.263755326762600 Change is -0.000000000000042 Root 35 : 4.267283000051584 Change is -0.000000000000048 Root 36 : 4.289231550723703 Change is 0.000000000000002 Root 37 : 4.405490772638275 Change is -0.000000000000103 Root 38 : 4.410872263764666 Change is -0.000000000000103 Root 39 : 4.445526417294513 Change is -0.000000000000139 Root 40 : 4.452597458309487 Change is -0.000000000000091 Root 41 : 4.458655852154232 Change is -0.000000000000108 Root 42 : 4.460080490552707 Change is -0.000000000000193 Root 43 : 4.583445369501975 Change is 0.000000000000063 Root 44 : 4.584109276511124 Change is -0.000000000000128 Root 45 : 4.585808618683827 Change is -0.000000000000023 Root 46 : 4.665285003693670 Change is -0.000000000000092 Root 47 : 4.709828455421643 Change is -0.000000000000075 Root 48 : 4.740061714184786 Change is -0.000000000000002 Root 49 : 4.748756711332397 Change is -0.000000000000002 Root 50 : 4.753079741120361 Change is -0.000000000000066 Root 51 : 4.757651993865414 Change is -0.000000000000063 Root 52 : 4.769405185999417 Change is -0.000000000000114 Root 53 : 4.879728777636620 Change is -0.000000000001796 Root 54 : 4.902335537520970 Change is -0.000000000000087 Root 55 : 4.911685567172341 Change is -0.000000000000083 Root 56 : 4.934773813416184 Change is -0.000000000000075 Root 57 : 4.963679596060878 Change is -0.000000000000008 Root 58 : 5.013685934616778 Change is -0.000000000000077 Root 59 : 5.017720537889208 Change is -0.000000000000008 Root 60 : 5.027910550031057 Change is 0.000000000000001 Root 61 : 5.062451436018878 Change is -0.000000000000122 Root 62 : 5.068581364973333 Change is -0.000000000000189 Root 63 : 5.076537217243813 Change is -0.000000000000115 Root 64 : 5.189708356688612 Change is -0.000000000000045 Root 65 : 5.233433756845323 Change is -0.000000000000142 Root 66 : 5.263467944263969 Change is -0.000000000000162 Root 67 : 5.282734393274247 Change is -0.000000000000002 Root 68 : 5.325664035931463 Change is -0.000000000000081 Root 69 : 5.342385715612007 Change is -0.000000000000039 Root 70 : 5.483523702855204 Change is -0.000000000000048 Root 71 : 5.497186053145159 Change is -0.000000000000008 Root 72 : 5.532203214111019 Change is -0.000000000000048 Root 73 : 5.620806990477497 Change is -0.000000000000100 Root 74 : 5.638023644588091 Change is -0.000000000000264 Root 75 : 5.638830711530588 Change is -0.000000000000092 Root 76 : 5.667133682462625 Change is -0.000000000000079 Root 77 : 5.673955397729558 Change is 0.000000000000002 Root 78 : 5.739325518522776 Change is -0.000000000000119 Root 79 : 5.751893481802688 Change is -0.000000000000032 Root 80 : 5.763152290829317 Change is -0.000000000000066 Root 81 : 5.785709452203558 Change is -0.000000000000026 Root 82 : 5.790985490531080 Change is -0.000000000000114 Root 83 : 5.877650989066761 Change is -0.000000000000113 Root 84 : 5.890179045108393 Change is -0.000000000000158 Root 85 : 5.942656796315637 Change is -0.000000000000003 Root 86 : 5.950936218609015 Change is -0.000000000000079 Root 87 : 6.024200952131785 Change is -0.000000000000138 Root 88 : 6.025133619009079 Change is 0.000000000000026 Root 89 : 6.033354976621146 Change is -0.000000000000022 Root 90 : 6.065643353423300 Change is 0.000000000000008 Root 91 : 6.071852350132322 Change is -0.000000000000011 Root 92 : 6.107183889891368 Change is -0.000000000000100 Root 93 : 6.127041535803267 Change is -0.000000000001359 Root 94 : 6.130417190937054 Change is -0.000000000000054 Root 95 : 6.157081603393031 Change is -0.000000000000026 Root 96 : 6.159465482978182 Change is -0.000000000000039 Root 97 : 6.199331618915680 Change is -0.000000000000073 Root 98 : 6.219584309712070 Change is -0.000000000000042 Root 99 : 6.278337792557394 Change is -0.000000000016954 Root 100 : 6.297193663220900 Change is -0.000000000000384 Iteration 16 Dimension 790 NMult 11094 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000114256 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000074800 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001001858773 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437905 Change is 0.000000000000449 Root 2 : 0.879666641306154 Change is 0.000000000001017 Root 3 : 1.262067395217778 Change is -0.000000000000070 Root 4 : 1.278512338761051 Change is 0.000000000000583 Root 5 : 1.569823465757568 Change is 0.000000000000065 Root 6 : 2.397375241214529 Change is 0.000000000000018 Root 7 : 2.403170648687680 Change is 0.000000000000186 Root 8 : 2.459710147096158 Change is -0.000000000000081 Root 9 : 2.608493175101408 Change is -0.000000000000001 Root 10 : 2.623556267383200 Change is -0.000000000000289 Root 11 : 2.633418801103333 Change is -0.000000000000069 Root 12 : 2.633927845499650 Change is -0.000000000000118 Root 13 : 2.637215966222846 Change is -0.000000000000011 Root 14 : 2.958271941737317 Change is -0.000000000000343 Root 15 : 2.960623557999228 Change is -0.000000000000264 Root 16 : 3.073883791263071 Change is -0.000000000000134 Root 17 : 3.251797783347369 Change is 0.000000000000010 Root 18 : 3.252149561930640 Change is -0.000000000000154 Root 19 : 3.255018631367915 Change is 0.000000000000329 Root 20 : 3.273130179419431 Change is -0.000000000000011 Root 21 : 3.438756965080744 Change is -0.000000000000068 Root 22 : 3.589299491598907 Change is -0.000000000000074 Root 23 : 3.681235206645022 Change is -0.000000000000056 Root 24 : 3.710340585087464 Change is -0.000000000000087 Root 25 : 3.721139930635534 Change is -0.000000000000113 Root 26 : 3.766371687909462 Change is 0.000000000000014 Root 27 : 3.871945556366457 Change is -0.000000000000103 Root 28 : 4.032223870281611 Change is -0.000000000000024 Root 29 : 4.034585342271763 Change is 0.000000000000031 Root 30 : 4.070860264908112 Change is -0.000000000000181 Root 31 : 4.128345307863025 Change is -0.000000000000077 Root 32 : 4.232456782389624 Change is -0.000000000000180 Root 33 : 4.248704941938621 Change is -0.000000000000067 Root 34 : 4.263755326762581 Change is -0.000000000000019 Root 35 : 4.267283000051542 Change is -0.000000000000043 Root 36 : 4.289231550723677 Change is -0.000000000000026 Root 37 : 4.405490772638349 Change is 0.000000000000075 Root 38 : 4.410872263764634 Change is -0.000000000000032 Root 39 : 4.445526417294583 Change is 0.000000000000070 Root 40 : 4.452597458309405 Change is -0.000000000000082 Root 41 : 4.458655852154208 Change is -0.000000000000024 Root 42 : 4.460080490552819 Change is 0.000000000000113 Root 43 : 4.583445369501919 Change is -0.000000000000056 Root 44 : 4.584109276511193 Change is 0.000000000000069 Root 45 : 4.585808618683796 Change is -0.000000000000031 Root 46 : 4.665285003693713 Change is 0.000000000000042 Root 47 : 4.709828455421598 Change is -0.000000000000045 Root 48 : 4.740061714184761 Change is -0.000000000000024 Root 49 : 4.748756711332365 Change is -0.000000000000032 Root 50 : 4.753079741120360 Change is -0.000000000000001 Root 51 : 4.757651993865487 Change is 0.000000000000073 Root 52 : 4.769405185999463 Change is 0.000000000000046 Root 53 : 4.879728777636562 Change is -0.000000000000057 Root 54 : 4.902335537520978 Change is 0.000000000000008 Root 55 : 4.911685567172320 Change is -0.000000000000022 Root 56 : 4.934773813416118 Change is -0.000000000000066 Root 57 : 4.963679596060897 Change is 0.000000000000019 Root 58 : 5.013685934616766 Change is -0.000000000000012 Root 59 : 5.017720537889161 Change is -0.000000000000046 Root 60 : 5.027910550031031 Change is -0.000000000000027 Root 61 : 5.062451436018929 Change is 0.000000000000051 Root 62 : 5.068581364973414 Change is 0.000000000000081 Root 63 : 5.076537217243817 Change is 0.000000000000003 Root 64 : 5.189708356688512 Change is -0.000000000000100 Root 65 : 5.233433756845342 Change is 0.000000000000019 Root 66 : 5.263467944264008 Change is 0.000000000000039 Root 67 : 5.282734393274207 Change is -0.000000000000040 Root 68 : 5.325664035931461 Change is -0.000000000000002 Root 69 : 5.342385715611856 Change is -0.000000000000150 Root 70 : 5.483523702855198 Change is -0.000000000000007 Root 71 : 5.497186053145126 Change is -0.000000000000032 Root 72 : 5.532203214111037 Change is 0.000000000000019 Root 73 : 5.620806990477516 Change is 0.000000000000019 Root 74 : 5.638023644588145 Change is 0.000000000000054 Root 75 : 5.638830711530626 Change is 0.000000000000039 Root 76 : 5.667133682462660 Change is 0.000000000000035 Root 77 : 5.673955397729573 Change is 0.000000000000015 Root 78 : 5.739325518522794 Change is 0.000000000000019 Root 79 : 5.751893481802705 Change is 0.000000000000017 Root 80 : 5.763152290829279 Change is -0.000000000000038 Root 81 : 5.785709452203617 Change is 0.000000000000059 Root 82 : 5.790985490531057 Change is -0.000000000000023 Root 83 : 5.877650989066628 Change is -0.000000000000133 Root 84 : 5.890179045108311 Change is -0.000000000000082 Root 85 : 5.942656796315591 Change is -0.000000000000047 Root 86 : 5.950936218609008 Change is -0.000000000000007 Root 87 : 6.024200952131849 Change is 0.000000000000063 Root 88 : 6.025133619008969 Change is -0.000000000000110 Root 89 : 6.033354976621243 Change is 0.000000000000097 Root 90 : 6.065643353423265 Change is -0.000000000000035 Root 91 : 6.071852350132263 Change is -0.000000000000059 Root 92 : 6.107183889891335 Change is -0.000000000000033 Root 93 : 6.127041535803085 Change is -0.000000000000183 Root 94 : 6.130417190936811 Change is -0.000000000000243 Root 95 : 6.157081603393046 Change is 0.000000000000015 Root 96 : 6.159465482978118 Change is -0.000000000000063 Root 97 : 6.199331618915688 Change is 0.000000000000008 Root 98 : 6.219584309711899 Change is -0.000000000000172 Root 99 : 6.278337792548688 Change is -0.000000000008706 Root 100 : 6.297193663220540 Change is -0.000000000000361 Iteration 17 Dimension 793 NMult 11097 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 not converged, maximum delta is 0.000001000162596 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000294385 Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001000032025 Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000067341 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.000001003330116 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438317 Change is 0.000000000000412 Root 2 : 0.879666641306404 Change is 0.000000000000251 Root 3 : 1.262067395217675 Change is -0.000000000000103 Root 4 : 1.278512338760738 Change is -0.000000000000314 Root 5 : 1.569823465757274 Change is -0.000000000000293 Root 6 : 2.397375241214613 Change is 0.000000000000085 Root 7 : 2.403170648687216 Change is -0.000000000000464 Root 8 : 2.459710147096351 Change is 0.000000000000193 Root 9 : 2.608493175101612 Change is 0.000000000000204 Root 10 : 2.623556267383620 Change is 0.000000000000420 Root 11 : 2.633418801103358 Change is 0.000000000000025 Root 12 : 2.633927845499831 Change is 0.000000000000181 Root 13 : 2.637215966222842 Change is -0.000000000000004 Root 14 : 2.958271941737604 Change is 0.000000000000287 Root 15 : 2.960623557999356 Change is 0.000000000000128 Root 16 : 3.073883791263011 Change is -0.000000000000061 Root 17 : 3.251797783347274 Change is -0.000000000000095 Root 18 : 3.252149561930638 Change is -0.000000000000002 Root 19 : 3.255018631367741 Change is -0.000000000000174 Root 20 : 3.273130179419154 Change is -0.000000000000278 Root 21 : 3.438756965080908 Change is 0.000000000000164 Root 22 : 3.589299491599113 Change is 0.000000000000206 Root 23 : 3.681235206645058 Change is 0.000000000000036 Root 24 : 3.710340585087500 Change is 0.000000000000036 Root 25 : 3.721139930635628 Change is 0.000000000000094 Root 26 : 3.766371687909531 Change is 0.000000000000068 Root 27 : 3.871945556366605 Change is 0.000000000000148 Root 28 : 4.032223870281657 Change is 0.000000000000045 Root 29 : 4.034585342271729 Change is -0.000000000000034 Root 30 : 4.070860264908259 Change is 0.000000000000147 Root 31 : 4.128345307863091 Change is 0.000000000000066 Root 32 : 4.232456782389593 Change is -0.000000000000031 Root 33 : 4.248704941938655 Change is 0.000000000000033 Root 34 : 4.263755326762527 Change is -0.000000000000054 Root 35 : 4.267283000051532 Change is -0.000000000000010 Root 36 : 4.289231550723652 Change is -0.000000000000025 Root 37 : 4.405490772638321 Change is -0.000000000000029 Root 38 : 4.410872263764698 Change is 0.000000000000064 Root 39 : 4.445526417294547 Change is -0.000000000000036 Root 40 : 4.452597458309395 Change is -0.000000000000010 Root 41 : 4.458655852154169 Change is -0.000000000000039 Root 42 : 4.460080490552738 Change is -0.000000000000082 Root 43 : 4.583445369501959 Change is 0.000000000000041 Root 44 : 4.584109276511318 Change is 0.000000000000125 Root 45 : 4.585808618683830 Change is 0.000000000000034 Root 46 : 4.665285003693686 Change is -0.000000000000026 Root 47 : 4.709828455421625 Change is 0.000000000000026 Root 48 : 4.740061714184800 Change is 0.000000000000039 Root 49 : 4.748756711332430 Change is 0.000000000000066 Root 50 : 4.753079741120239 Change is -0.000000000000121 Root 51 : 4.757651993865482 Change is -0.000000000000005 Root 52 : 4.769405185999473 Change is 0.000000000000009 Root 53 : 4.879728777636632 Change is 0.000000000000070 Root 54 : 4.902335537520974 Change is -0.000000000000003 Root 55 : 4.911685567172353 Change is 0.000000000000033 Root 56 : 4.934773813416103 Change is -0.000000000000015 Root 57 : 4.963679596060842 Change is -0.000000000000055 Root 58 : 5.013685934616770 Change is 0.000000000000005 Root 59 : 5.017720537889131 Change is -0.000000000000030 Root 60 : 5.027910550031018 Change is -0.000000000000014 Root 61 : 5.062451436018972 Change is 0.000000000000044 Root 62 : 5.068581364973348 Change is -0.000000000000066 Root 63 : 5.076537217243809 Change is -0.000000000000008 Root 64 : 5.189708356688176 Change is -0.000000000000335 Root 65 : 5.233433756845388 Change is 0.000000000000046 Root 66 : 5.263467944264073 Change is 0.000000000000066 Root 67 : 5.282734393274253 Change is 0.000000000000046 Root 68 : 5.325664035931513 Change is 0.000000000000053 Root 69 : 5.342385715611893 Change is 0.000000000000037 Root 70 : 5.483523702855183 Change is -0.000000000000015 Root 71 : 5.497186053145108 Change is -0.000000000000018 Root 72 : 5.532203214111019 Change is -0.000000000000019 Root 73 : 5.620806990477456 Change is -0.000000000000060 Root 74 : 5.638023644588108 Change is -0.000000000000037 Root 75 : 5.638830711530552 Change is -0.000000000000074 Root 76 : 5.667133682462492 Change is -0.000000000000168 Root 77 : 5.673955397729475 Change is -0.000000000000097 Root 78 : 5.739325518522755 Change is -0.000000000000039 Root 79 : 5.751893481802638 Change is -0.000000000000067 Root 80 : 5.763152290829296 Change is 0.000000000000017 Root 81 : 5.785709452203548 Change is -0.000000000000069 Root 82 : 5.790985490531009 Change is -0.000000000000048 Root 83 : 5.877650989066636 Change is 0.000000000000008 Root 84 : 5.890179045108354 Change is 0.000000000000043 Root 85 : 5.942656796315577 Change is -0.000000000000013 Root 86 : 5.950936218609029 Change is 0.000000000000021 Root 87 : 6.024200952131705 Change is -0.000000000000144 Root 88 : 6.025133619009032 Change is 0.000000000000063 Root 89 : 6.033354976621169 Change is -0.000000000000073 Root 90 : 6.065643353423201 Change is -0.000000000000064 Root 91 : 6.071852350132243 Change is -0.000000000000020 Root 92 : 6.107183889891413 Change is 0.000000000000078 Root 93 : 6.127041535802968 Change is -0.000000000000117 Root 94 : 6.130417190936433 Change is -0.000000000000378 Root 95 : 6.157081603392969 Change is -0.000000000000077 Root 96 : 6.159465482978145 Change is 0.000000000000026 Root 97 : 6.199331618915675 Change is -0.000000000000013 Root 98 : 6.219584309711983 Change is 0.000000000000084 Root 99 : 6.278337792544963 Change is -0.000000000003724 Root 100 : 6.297193663219663 Change is -0.000000000000876 Iteration 18 Dimension 798 NMult 11102 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000019154 Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.000001000004962 Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.000001000028125 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437721 Change is -0.000000000000595 Root 2 : 0.879666641305334 Change is -0.000000000001070 Root 3 : 1.262067395217164 Change is -0.000000000000511 Root 4 : 1.278512338761287 Change is 0.000000000000550 Root 5 : 1.569823465757644 Change is 0.000000000000369 Root 6 : 2.397375241214497 Change is -0.000000000000117 Root 7 : 2.403170648687678 Change is 0.000000000000461 Root 8 : 2.459710147096335 Change is -0.000000000000016 Root 9 : 2.608493175101462 Change is -0.000000000000150 Root 10 : 2.623556267383235 Change is -0.000000000000385 Root 11 : 2.633418801103149 Change is -0.000000000000209 Root 12 : 2.633927845499618 Change is -0.000000000000213 Root 13 : 2.637215966222643 Change is -0.000000000000199 Root 14 : 2.958271941737342 Change is -0.000000000000262 Root 15 : 2.960623557999283 Change is -0.000000000000073 Root 16 : 3.073883791263011 Change is 0.000000000000001 Root 17 : 3.251797783347442 Change is 0.000000000000168 Root 18 : 3.252149561930640 Change is 0.000000000000003 Root 19 : 3.255018631367770 Change is 0.000000000000029 Root 20 : 3.273130179419349 Change is 0.000000000000196 Root 21 : 3.438756965080538 Change is -0.000000000000370 Root 22 : 3.589299491598933 Change is -0.000000000000181 Root 23 : 3.681235206645006 Change is -0.000000000000052 Root 24 : 3.710340585087563 Change is 0.000000000000063 Root 25 : 3.721139930635628 Change is 0.000000000000000 Root 26 : 3.766371687909519 Change is -0.000000000000011 Root 27 : 3.871945556366494 Change is -0.000000000000110 Root 28 : 4.032223870281573 Change is -0.000000000000084 Root 29 : 4.034585342271792 Change is 0.000000000000063 Root 30 : 4.070860264908154 Change is -0.000000000000105 Root 31 : 4.128345307863166 Change is 0.000000000000076 Root 32 : 4.232456782389579 Change is -0.000000000000014 Root 33 : 4.248704941938640 Change is -0.000000000000015 Root 34 : 4.263755326762518 Change is -0.000000000000009 Root 35 : 4.267283000051519 Change is -0.000000000000013 Root 36 : 4.289231550723663 Change is 0.000000000000011 Root 37 : 4.405490772638319 Change is -0.000000000000002 Root 38 : 4.410872263764674 Change is -0.000000000000025 Root 39 : 4.445526417294517 Change is -0.000000000000029 Root 40 : 4.452597458309343 Change is -0.000000000000051 Root 41 : 4.458655852154154 Change is -0.000000000000015 Root 42 : 4.460080490552714 Change is -0.000000000000024 Root 43 : 4.583445369501926 Change is -0.000000000000033 Root 44 : 4.584109276511161 Change is -0.000000000000157 Root 45 : 4.585808618683759 Change is -0.000000000000071 Root 46 : 4.665285003693624 Change is -0.000000000000063 Root 47 : 4.709828455421672 Change is 0.000000000000047 Root 48 : 4.740061714184725 Change is -0.000000000000074 Root 49 : 4.748756711332384 Change is -0.000000000000046 Root 50 : 4.753079741120319 Change is 0.000000000000080 Root 51 : 4.757651993864870 Change is -0.000000000000612 Root 52 : 4.769405185999343 Change is -0.000000000000129 Root 53 : 4.879728777636577 Change is -0.000000000000055 Root 54 : 4.902335537521034 Change is 0.000000000000059 Root 55 : 4.911685567172317 Change is -0.000000000000036 Root 56 : 4.934773813416119 Change is 0.000000000000017 Root 57 : 4.963679596060880 Change is 0.000000000000038 Root 58 : 5.013685934616705 Change is -0.000000000000066 Root 59 : 5.017720537889024 Change is -0.000000000000108 Root 60 : 5.027910550030992 Change is -0.000000000000026 Root 61 : 5.062451436018879 Change is -0.000000000000094 Root 62 : 5.068581364973253 Change is -0.000000000000097 Root 63 : 5.076537217243769 Change is -0.000000000000040 Root 64 : 5.189708356688124 Change is -0.000000000000053 Root 65 : 5.233433756845253 Change is -0.000000000000135 Root 66 : 5.263467944264081 Change is 0.000000000000008 Root 67 : 5.282734393274155 Change is -0.000000000000098 Root 68 : 5.325664035931466 Change is -0.000000000000048 Root 69 : 5.342385715611866 Change is -0.000000000000027 Root 70 : 5.483523702855162 Change is -0.000000000000020 Root 71 : 5.497186053145087 Change is -0.000000000000021 Root 72 : 5.532203214110986 Change is -0.000000000000032 Root 73 : 5.620806990477472 Change is 0.000000000000017 Root 74 : 5.638023644588057 Change is -0.000000000000051 Root 75 : 5.638830711530528 Change is -0.000000000000024 Root 76 : 5.667133682462530 Change is 0.000000000000038 Root 77 : 5.673955397729504 Change is 0.000000000000029 Root 78 : 5.739325518522776 Change is 0.000000000000020 Root 79 : 5.751893481802679 Change is 0.000000000000041 Root 80 : 5.763152290829308 Change is 0.000000000000013 Root 81 : 5.785709452203549 Change is 0.000000000000002 Root 82 : 5.790985490531045 Change is 0.000000000000036 Root 83 : 5.877650989066489 Change is -0.000000000000146 Root 84 : 5.890179045108218 Change is -0.000000000000135 Root 85 : 5.942656796315621 Change is 0.000000000000043 Root 86 : 5.950936218609022 Change is -0.000000000000007 Root 87 : 6.024200952131708 Change is 0.000000000000002 Root 88 : 6.025133619008957 Change is -0.000000000000075 Root 89 : 6.033354976621124 Change is -0.000000000000045 Root 90 : 6.065643353423209 Change is 0.000000000000008 Root 91 : 6.071852350132289 Change is 0.000000000000047 Root 92 : 6.107183889891344 Change is -0.000000000000069 Root 93 : 6.127041535802911 Change is -0.000000000000057 Root 94 : 6.130417190936372 Change is -0.000000000000061 Root 95 : 6.157081603392950 Change is -0.000000000000020 Root 96 : 6.159465482978109 Change is -0.000000000000035 Root 97 : 6.199331618915608 Change is -0.000000000000067 Root 98 : 6.219584309711955 Change is -0.000000000000027 Root 99 : 6.278337792544288 Change is -0.000000000000675 Root 100 : 6.297193663218238 Change is -0.000000000001426 Iteration 19 Dimension 800 NMult 11104 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000032783 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.000001000309814 Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001002612258 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437892 Change is 0.000000000000170 Root 2 : 0.879666641306377 Change is 0.000000000001043 Root 3 : 1.262067395217605 Change is 0.000000000000441 Root 4 : 1.278512338761005 Change is -0.000000000000282 Root 5 : 1.569823465757474 Change is -0.000000000000170 Root 6 : 2.397375241214565 Change is 0.000000000000068 Root 7 : 2.403170648687534 Change is -0.000000000000143 Root 8 : 2.459710147096097 Change is -0.000000000000238 Root 9 : 2.608493175101630 Change is 0.000000000000168 Root 10 : 2.623556267383456 Change is 0.000000000000221 Root 11 : 2.633418801103304 Change is 0.000000000000155 Root 12 : 2.633927845499704 Change is 0.000000000000087 Root 13 : 2.637215966222745 Change is 0.000000000000102 Root 14 : 2.958271941737417 Change is 0.000000000000075 Root 15 : 2.960623557999308 Change is 0.000000000000025 Root 16 : 3.073883791262891 Change is -0.000000000000120 Root 17 : 3.251797783347434 Change is -0.000000000000008 Root 18 : 3.252149561930654 Change is 0.000000000000014 Root 19 : 3.255018631367721 Change is -0.000000000000049 Root 20 : 3.273130179419437 Change is 0.000000000000088 Root 21 : 3.438756965080860 Change is 0.000000000000322 Root 22 : 3.589299491598780 Change is -0.000000000000153 Root 23 : 3.681235206644963 Change is -0.000000000000042 Root 24 : 3.710340585087503 Change is -0.000000000000060 Root 25 : 3.721139930635667 Change is 0.000000000000039 Root 26 : 3.766371687909428 Change is -0.000000000000091 Root 27 : 3.871945556366603 Change is 0.000000000000109 Root 28 : 4.032223870281710 Change is 0.000000000000137 Root 29 : 4.034585342271716 Change is -0.000000000000077 Root 30 : 4.070860264908309 Change is 0.000000000000156 Root 31 : 4.128345307863047 Change is -0.000000000000119 Root 32 : 4.232456782389625 Change is 0.000000000000047 Root 33 : 4.248704941938644 Change is 0.000000000000005 Root 34 : 4.263755326762602 Change is 0.000000000000084 Root 35 : 4.267283000051611 Change is 0.000000000000092 Root 36 : 4.289231550723690 Change is 0.000000000000026 Root 37 : 4.405490772638366 Change is 0.000000000000048 Root 38 : 4.410872263764782 Change is 0.000000000000108 Root 39 : 4.445526417294640 Change is 0.000000000000122 Root 40 : 4.452597458309385 Change is 0.000000000000042 Root 41 : 4.458655852154267 Change is 0.000000000000113 Root 42 : 4.460080490552794 Change is 0.000000000000079 Root 43 : 4.583445369502005 Change is 0.000000000000079 Root 44 : 4.584109276511234 Change is 0.000000000000073 Root 45 : 4.585808618683854 Change is 0.000000000000094 Root 46 : 4.665285003693726 Change is 0.000000000000103 Root 47 : 4.709828455421689 Change is 0.000000000000017 Root 48 : 4.740061714184791 Change is 0.000000000000065 Root 49 : 4.748756711332426 Change is 0.000000000000042 Root 50 : 4.753079741120298 Change is -0.000000000000022 Root 51 : 4.757651993864926 Change is 0.000000000000055 Root 52 : 4.769405185999484 Change is 0.000000000000141 Root 53 : 4.879728777636587 Change is 0.000000000000010 Root 54 : 4.902335537521069 Change is 0.000000000000035 Root 55 : 4.911685567172412 Change is 0.000000000000096 Root 56 : 4.934773813416157 Change is 0.000000000000038 Root 57 : 4.963679596060893 Change is 0.000000000000014 Root 58 : 5.013685934616797 Change is 0.000000000000092 Root 59 : 5.017720537889133 Change is 0.000000000000110 Root 60 : 5.027910550031035 Change is 0.000000000000044 Root 61 : 5.062451436018998 Change is 0.000000000000119 Root 62 : 5.068581364973362 Change is 0.000000000000110 Root 63 : 5.076537217243850 Change is 0.000000000000081 Root 64 : 5.189708356688240 Change is 0.000000000000117 Root 65 : 5.233433756845408 Change is 0.000000000000156 Root 66 : 5.263467944264054 Change is -0.000000000000028 Root 67 : 5.282734393274271 Change is 0.000000000000117 Root 68 : 5.325664035931489 Change is 0.000000000000023 Root 69 : 5.342385715611950 Change is 0.000000000000084 Root 70 : 5.483523702855255 Change is 0.000000000000092 Root 71 : 5.497186053145216 Change is 0.000000000000130 Root 72 : 5.532203214111063 Change is 0.000000000000077 Root 73 : 5.620806990477551 Change is 0.000000000000078 Root 74 : 5.638023644588111 Change is 0.000000000000054 Root 75 : 5.638830711530620 Change is 0.000000000000091 Root 76 : 5.667133682462612 Change is 0.000000000000082 Root 77 : 5.673955397729537 Change is 0.000000000000032 Root 78 : 5.739325518522791 Change is 0.000000000000015 Root 79 : 5.751893481802702 Change is 0.000000000000023 Root 80 : 5.763152290828970 Change is -0.000000000000338 Root 81 : 5.785709452203603 Change is 0.000000000000054 Root 82 : 5.790985490531147 Change is 0.000000000000102 Root 83 : 5.877650989066572 Change is 0.000000000000082 Root 84 : 5.890179045108328 Change is 0.000000000000110 Root 85 : 5.942656796315690 Change is 0.000000000000069 Root 86 : 5.950936218609131 Change is 0.000000000000110 Root 87 : 6.024200952131783 Change is 0.000000000000075 Root 88 : 6.025133619009082 Change is 0.000000000000125 Root 89 : 6.033354976621088 Change is -0.000000000000035 Root 90 : 6.065643353423288 Change is 0.000000000000079 Root 91 : 6.071852350132324 Change is 0.000000000000034 Root 92 : 6.107183889891370 Change is 0.000000000000026 Root 93 : 6.127041535802964 Change is 0.000000000000054 Root 94 : 6.130417190936307 Change is -0.000000000000065 Root 95 : 6.157081603393005 Change is 0.000000000000055 Root 96 : 6.159465482978166 Change is 0.000000000000057 Root 97 : 6.199331618915671 Change is 0.000000000000063 Root 98 : 6.219584309712042 Change is 0.000000000000087 Root 99 : 6.278337792544329 Change is 0.000000000000041 Root 100 : 6.297193663218390 Change is 0.000000000000153 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 103 NMult 11207 Excitation Energies [eV] at current iteration: Root 1 : 0.864232196103562 Root 2 : 0.879666808858011 Root 3 : 1.262067549680984 Root 4 : 1.278512485197582 Root 5 : 1.569823626111124 Root 6 : 2.397375399389727 Root 7 : 2.403170789824524 Root 8 : 2.459710297791273 Root 9 : 2.608493338964120 Root 10 : 2.623556434596952 Root 11 : 2.633418945486306 Root 12 : 2.633927979773504 Root 13 : 2.637216112021231 Root 14 : 2.958272083932920 Root 15 : 2.960623697933615 Root 16 : 3.073883948200785 Root 17 : 3.251797911416733 Root 18 : 3.252149696421357 Root 19 : 3.255018761288014 Root 20 : 3.273130338525469 Root 21 : 3.438757117788077 Root 22 : 3.589299635715439 Root 23 : 3.681235364085875 Root 24 : 3.710340738492907 Root 25 : 3.721140076978173 Root 26 : 3.766371837282676 Root 27 : 3.871945715918940 Root 28 : 4.032224019488273 Root 29 : 4.034585481824254 Root 30 : 4.070860414216070 Root 31 : 4.128345454521459 Root 32 : 4.232456948214831 Root 33 : 4.248705099644353 Root 34 : 4.263755467015325 Root 35 : 4.267283141214168 Root 36 : 4.289231708279336 Root 37 : 4.405490949259765 Root 38 : 4.410872429959858 Root 39 : 4.445526562095001 Root 40 : 4.452597591409674 Root 41 : 4.458655968708348 Root 42 : 4.460080652755113 Root 43 : 4.583445507162527 Root 44 : 4.584109405203404 Root 45 : 4.585808731820851 Root 46 : 4.665285150243266 Root 47 : 4.709828610512896 Root 48 : 4.740061877057540 Root 49 : 4.748756859637972 Root 50 : 4.753079894292586 Root 51 : 4.757652153443264 Root 52 : 4.769405335677819 Root 53 : 4.879728907187407 Root 54 : 4.902335688095440 Root 55 : 4.911685714052190 Root 56 : 4.934773976152691 Root 57 : 4.963679752481354 Root 58 : 5.013686078531568 Root 59 : 5.017720685732892 Root 60 : 5.027910706996853 Root 61 : 5.062451582052002 Root 62 : 5.068581506764277 Root 63 : 5.076537375648027 Root 64 : 5.189708509118006 Root 65 : 5.233433903262450 Root 66 : 5.263468087252486 Root 67 : 5.282734533197185 Root 68 : 5.325664184566044 Root 69 : 5.342385868472647 Root 70 : 5.483523871526320 Root 71 : 5.497186215200240 Root 72 : 5.532203367190449 Root 73 : 5.620807137592466 Root 74 : 5.638023796802405 Root 75 : 5.638830879473304 Root 76 : 5.667133829669621 Root 77 : 5.673955564645897 Root 78 : 5.739325682162561 Root 79 : 5.751893640783489 Root 80 : 5.763152460545345 Root 81 : 5.785709604182278 Root 82 : 5.790985637755301 Root 83 : 5.877651144929772 Root 84 : 5.890179193393426 Root 85 : 5.942656962001826 Root 86 : 5.950936377717280 Root 87 : 6.024201098894979 Root 88 : 6.025133747287004 Root 89 : 6.033355123414841 Root 90 : 6.065643505155225 Root 91 : 6.071852507353174 Root 92 : 6.107184050260673 Root 93 : 6.127041668422445 Root 94 : 6.130417329898459 Root 95 : 6.157081742959305 Root 96 : 6.159465625206280 Root 97 : 6.199331771140958 Root 98 : 6.219584452861869 Root 99 : 6.278337948974738 Root 100 : 6.297193792265479 Iteration 2 Dimension 203 NMult 11307 Root 1 not converged, maximum delta is 0.000001066376214 Root 2 not converged, maximum delta is 0.000001057789885 Root 3 not converged, maximum delta is 0.000001042759324 Root 4 not converged, maximum delta is 0.000001079820847 Root 5 not converged, maximum delta is 0.000001079987800 Root 6 not converged, maximum delta is 0.000001090137540 Root 7 not converged, maximum delta is 0.000001065745200 Root 8 not converged, maximum delta is 0.000001126704599 Root 9 not converged, maximum delta is 0.000001069838014 Root 10 not converged, maximum delta is 0.000001048423752 Root 11 not converged, maximum delta is 0.000007688671980 Root 12 not converged, maximum delta is 0.000008066683094 Root 13 not converged, maximum delta is 0.000001030355915 Root 14 not converged, maximum delta is 0.000001033087989 Root 15 not converged, maximum delta is 0.000001035975461 Root 16 not converged, maximum delta is 0.000001045632164 Root 17 not converged, maximum delta is 0.000002659716769 Root 18 not converged, maximum delta is 0.000002767104869 Root 19 not converged, maximum delta is 0.000002313038358 Root 20 not converged, maximum delta is 0.000001032905907 Root 21 not converged, maximum delta is 0.000001036944996 Root 22 not converged, maximum delta is 0.000001098226038 Root 23 not converged, maximum delta is 0.000001111330332 Root 24 not converged, maximum delta is 0.000001039017330 Root 25 not converged, maximum delta is 0.000001051400295 Root 26 not converged, maximum delta is 0.000001031962442 Root 27 not converged, maximum delta is 0.000001051563486 Root 28 not converged, maximum delta is 0.000001050058655 Root 29 not converged, maximum delta is 0.000001169201047 Root 30 not converged, maximum delta is 0.000001107585485 Root 31 not converged, maximum delta is 0.000001078935044 Root 32 not converged, maximum delta is 0.000001088612342 Root 33 not converged, maximum delta is 0.000001044214628 Root 34 not converged, maximum delta is 0.000001030182567 Root 35 not converged, maximum delta is 0.000001042877511 Root 36 not converged, maximum delta is 0.000001032020588 Root 37 not converged, maximum delta is 0.000001448136710 Root 38 not converged, maximum delta is 0.000001436781828 Root 39 not converged, maximum delta is 0.000022150459568 Root 40 not converged, maximum delta is 0.000002254597108 Root 41 not converged, maximum delta is 0.000002693691175 Root 42 not converged, maximum delta is 0.000003324610273 Root 43 not converged, maximum delta is 0.000011401490516 Root 44 not converged, maximum delta is 0.000011754558149 Root 45 not converged, maximum delta is 0.000003475452369 Root 46 not converged, maximum delta is 0.000001047556073 Root 47 not converged, maximum delta is 0.000001060644777 Root 48 not converged, maximum delta is 0.000001035388553 Root 49 not converged, maximum delta is 0.000001153965883 Root 50 not converged, maximum delta is 0.000001087532099 Root 51 not converged, maximum delta is 0.000001139821398 Root 52 not converged, maximum delta is 0.000001050601684 Root 53 not converged, maximum delta is 0.000001117652872 Root 54 not converged, maximum delta is 0.000001098912535 Root 55 not converged, maximum delta is 0.000001036534071 Root 56 not converged, maximum delta is 0.000001041919175 Root 57 not converged, maximum delta is 0.000001063942063 Root 58 not converged, maximum delta is 0.000002867094448 Root 59 not converged, maximum delta is 0.000002501274681 Root 60 not converged, maximum delta is 0.000001079251282 Root 61 not converged, maximum delta is 0.000001030975563 Root 62 not converged, maximum delta is 0.000001032785558 Root 63 not converged, maximum delta is 0.000001041462004 Root 64 not converged, maximum delta is 0.000001038757391 Root 65 not converged, maximum delta is 0.000001098020942 Root 66 not converged, maximum delta is 0.000001087992163 Root 67 not converged, maximum delta is 0.000001162797473 Root 68 not converged, maximum delta is 0.000001097969357 Root 69 not converged, maximum delta is 0.000001300219122 Root 70 not converged, maximum delta is 0.000001073520974 Root 71 not converged, maximum delta is 0.000001069707334 Root 72 not converged, maximum delta is 0.000001094723147 Root 73 not converged, maximum delta is 0.000001054603153 Root 74 not converged, maximum delta is 0.000001634708504 Root 75 not converged, maximum delta is 0.000002103855280 Root 76 not converged, maximum delta is 0.000001334861177 Root 77 not converged, maximum delta is 0.000001041145959 Root 78 not converged, maximum delta is 0.000001653996119 Root 79 not converged, maximum delta is 0.000001028565341 Root 80 not converged, maximum delta is 0.000003755429219 Root 81 not converged, maximum delta is 0.000001227729446 Root 82 not converged, maximum delta is 0.000002847954104 Root 83 not converged, maximum delta is 0.000009204672549 Root 84 not converged, maximum delta is 0.000001271341008 Root 85 not converged, maximum delta is 0.000001265629240 Root 86 not converged, maximum delta is 0.000001083005425 Root 87 not converged, maximum delta is 0.000003798696517 Root 88 not converged, maximum delta is 0.000001028627984 Root 89 not converged, maximum delta is 0.000001263718047 Root 90 not converged, maximum delta is 0.000003030839289 Root 91 not converged, maximum delta is 0.000010412153960 Root 92 not converged, maximum delta is 0.000016686424068 Root 93 not converged, maximum delta is 0.000001123569122 Root 94 not converged, maximum delta is 0.000001224124571 Root 95 not converged, maximum delta is 0.000001038223003 Root 96 not converged, maximum delta is 0.000001022173743 Root 97 not converged, maximum delta is 0.000001046233467 Root 98 not converged, maximum delta is 0.000001050448775 Root 99 not converged, maximum delta is 0.000001572023521 Root 100 not converged, maximum delta is 0.000003351664899 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036780550 Change is -0.000000159323012 Root 2 : 0.879666641714342 Change is -0.000000167143670 Root 3 : 1.262067395617178 Change is -0.000000154063806 Root 4 : 1.278512339200955 Change is -0.000000145996627 Root 5 : 1.569823466202509 Change is -0.000000159908614 Root 6 : 2.397375241580208 Change is -0.000000157809519 Root 7 : 2.403170649051477 Change is -0.000000140773047 Root 8 : 2.459710147688217 Change is -0.000000150103057 Root 9 : 2.608493175444296 Change is -0.000000163519823 Root 10 : 2.623556267756394 Change is -0.000000166840558 Root 11 : 2.633418801382389 Change is -0.000000144103917 Root 12 : 2.633927845729946 Change is -0.000000134043559 Root 13 : 2.637215966498323 Change is -0.000000145522908 Root 14 : 2.958271942001479 Change is -0.000000141931441 Root 15 : 2.960623558353601 Change is -0.000000139580014 Root 16 : 3.073883791645640 Change is -0.000000156555145 Root 17 : 3.251797783507983 Change is -0.000000127908750 Root 18 : 3.252149562163744 Change is -0.000000134257613 Root 19 : 3.255018631632637 Change is -0.000000129655377 Root 20 : 3.273130179763191 Change is -0.000000158762278 Root 21 : 3.438756965404232 Change is -0.000000152383845 Root 22 : 3.589299492191048 Change is -0.000000143524390 Root 23 : 3.681235207135547 Change is -0.000000156950329 Root 24 : 3.710340585544089 Change is -0.000000152948819 Root 25 : 3.721139931002910 Change is -0.000000145975263 Root 26 : 3.766371688346478 Change is -0.000000148936198 Root 27 : 3.871945556770001 Change is -0.000000159148939 Root 28 : 4.032223870619991 Change is -0.000000148868282 Root 29 : 4.034585342589304 Change is -0.000000139234950 Root 30 : 4.070860265423371 Change is -0.000000148792699 Root 31 : 4.128345308367783 Change is -0.000000146153676 Root 32 : 4.232456783089797 Change is -0.000000165125035 Root 33 : 4.248704942376434 Change is -0.000000157267919 Root 34 : 4.263755327006833 Change is -0.000000140008493 Root 35 : 4.267283000317454 Change is -0.000000140896714 Root 36 : 4.289231551098275 Change is -0.000000157181061 Root 37 : 4.405490773159340 Change is -0.000000176100425 Root 38 : 4.410872264146856 Change is -0.000000165813002 Root 39 : 4.445526431996266 Change is -0.000000130098735 Root 40 : 4.452597458636660 Change is -0.000000132773014 Root 41 : 4.458655852366007 Change is -0.000000116342341 Root 42 : 4.460080491000759 Change is -0.000000161754354 Root 43 : 4.583445369680463 Change is -0.000000137482064 Root 44 : 4.584109276711617 Change is -0.000000128491787 Root 45 : 4.585808618870502 Change is -0.000000112950350 Root 46 : 4.665285004124923 Change is -0.000000146118344 Root 47 : 4.709828455852412 Change is -0.000000154660485 Root 48 : 4.740061714579797 Change is -0.000000162477743 Root 49 : 4.748756711727808 Change is -0.000000147910164 Root 50 : 4.753079741542719 Change is -0.000000152749867 Root 51 : 4.757651994232565 Change is -0.000000159210699 Root 52 : 4.769405186458509 Change is -0.000000149219310 Root 53 : 4.879728778221943 Change is -0.000000128965464 Root 54 : 4.902335538186966 Change is -0.000000149908475 Root 55 : 4.911685567559539 Change is -0.000000146492651 Root 56 : 4.934773813872963 Change is -0.000000162279729 Root 57 : 4.963679596497339 Change is -0.000000155984014 Root 58 : 5.013685935013982 Change is -0.000000143517586 Root 59 : 5.017720538301984 Change is -0.000000147430907 Root 60 : 5.027910550400992 Change is -0.000000156595862 Root 61 : 5.062451436314085 Change is -0.000000145737917 Root 62 : 5.068581365270989 Change is -0.000000141493287 Root 63 : 5.076537217666836 Change is -0.000000157981190 Root 64 : 5.189708357068236 Change is -0.000000152049770 Root 65 : 5.233433757444938 Change is -0.000000145817513 Root 66 : 5.263467944700848 Change is -0.000000142551638 Root 67 : 5.282734393774104 Change is -0.000000139423081 Root 68 : 5.325664036352946 Change is -0.000000148213098 Root 69 : 5.342385716091808 Change is -0.000000152380838 Root 70 : 5.483523703301252 Change is -0.000000168225068 Root 71 : 5.497186053678736 Change is -0.000000161521503 Root 72 : 5.532203214519830 Change is -0.000000152670619 Root 73 : 5.620806990824128 Change is -0.000000146768339 Root 74 : 5.638023644925873 Change is -0.000000151876531 Root 75 : 5.638830712067663 Change is -0.000000167405641 Root 76 : 5.667133682922282 Change is -0.000000146747338 Root 77 : 5.673955398131074 Change is -0.000000166514822 Root 78 : 5.739325519318368 Change is -0.000000162844194 Root 79 : 5.751893482178745 Change is -0.000000158604745 Root 80 : 5.763152293474820 Change is -0.000000167070524 Root 81 : 5.785709452739696 Change is -0.000000151442582 Root 82 : 5.790985492087383 Change is -0.000000145667917 Root 83 : 5.877651007569946 Change is -0.000000137359826 Root 84 : 5.890179045559282 Change is -0.000000147834145 Root 85 : 5.942656796868377 Change is -0.000000165133449 Root 86 : 5.950936219072247 Change is -0.000000158645034 Root 87 : 6.024200952684770 Change is -0.000000146210209 Root 88 : 6.025133619274901 Change is -0.000000128012104 Root 89 : 6.033354977014689 Change is -0.000000146400152 Root 90 : 6.065643354931432 Change is -0.000000150223792 Root 91 : 6.071852352085018 Change is -0.000000155268156 Root 92 : 6.107183997376305 Change is -0.000000052884368 Root 93 : 6.127041536303707 Change is -0.000000132118737 Root 94 : 6.130417191393982 Change is -0.000000138504477 Root 95 : 6.157081603699421 Change is -0.000000139259884 Root 96 : 6.159465483272887 Change is -0.000000141933393 Root 97 : 6.199331619291108 Change is -0.000000151849850 Root 98 : 6.219584310025148 Change is -0.000000142836721 Root 99 : 6.278337793069063 Change is -0.000000155905675 Root 100 : 6.297193663685527 Change is -0.000000128579952 Iteration 3 Dimension 303 NMult 11407 Root 1 not converged, maximum delta is 0.000001065811779 Root 2 not converged, maximum delta is 0.000001059615696 Root 3 not converged, maximum delta is 0.000001036076372 Root 4 not converged, maximum delta is 0.000001060177439 Root 5 not converged, maximum delta is 0.000001069883951 Root 6 not converged, maximum delta is 0.000001077848727 Root 7 not converged, maximum delta is 0.000001026161335 Root 8 not converged, maximum delta is 0.000001078898188 Root 9 not converged, maximum delta is 0.000001051820405 Root 10 not converged, maximum delta is 0.000001034360982 Root 11 not converged, maximum delta is 0.000001025936866 Root 12 not converged, maximum delta is 0.000001036721578 Root 13 not converged, maximum delta is 0.000001030196581 Root 14 not converged, maximum delta is 0.000001033716008 Root 15 not converged, maximum delta is 0.000001036089417 Root 16 not converged, maximum delta is 0.000001044711439 Root 17 not converged, maximum delta is 0.000001028934711 Root 18 not converged, maximum delta is 0.000001032441226 Root 19 not converged, maximum delta is 0.000001025629460 Root 20 not converged, maximum delta is 0.000001026977826 Root 21 not converged, maximum delta is 0.000001031201483 Root 22 not converged, maximum delta is 0.000001075192368 Root 23 not converged, maximum delta is 0.000001056729544 Root 24 not converged, maximum delta is 0.000001034917627 Root 25 not converged, maximum delta is 0.000001054117556 Root 26 not converged, maximum delta is 0.000001034694446 Root 27 not converged, maximum delta is 0.000001050497825 Root 28 not converged, maximum delta is 0.000001038692776 Root 29 not converged, maximum delta is 0.000001077748660 Root 30 not converged, maximum delta is 0.000001057705740 Root 31 not converged, maximum delta is 0.000001071375930 Root 32 not converged, maximum delta is 0.000001062316498 Root 33 not converged, maximum delta is 0.000001037688390 Root 34 not converged, maximum delta is 0.000001023855518 Root 35 not converged, maximum delta is 0.000001043817266 Root 36 not converged, maximum delta is 0.000001032019860 Root 37 not converged, maximum delta is 0.000001062468440 Root 38 not converged, maximum delta is 0.000001036292124 Root 39 not converged, maximum delta is 0.000021904093390 Root 40 not converged, maximum delta is 0.000001394635258 Root 41 not converged, maximum delta is 0.000001026999990 Root 42 not converged, maximum delta is 0.000001150082946 Root 43 not converged, maximum delta is 0.000001022759316 Root 44 not converged, maximum delta is 0.000001026204091 Root 45 not converged, maximum delta is 0.000001030551569 Root 46 not converged, maximum delta is 0.000001037152684 Root 47 not converged, maximum delta is 0.000001058800718 Root 48 not converged, maximum delta is 0.000001034703460 Root 49 not converged, maximum delta is 0.000001040233831 Root 50 not converged, maximum delta is 0.000001083336891 Root 51 not converged, maximum delta is 0.000001081553376 Root 52 not converged, maximum delta is 0.000001050601479 Root 53 not converged, maximum delta is 0.000001041243991 Root 54 not converged, maximum delta is 0.000001094453009 Root 55 not converged, maximum delta is 0.000001036532455 Root 56 not converged, maximum delta is 0.000001039745576 Root 57 not converged, maximum delta is 0.000001049491054 Root 58 not converged, maximum delta is 0.000001036130586 Root 59 not converged, maximum delta is 0.000001059644382 Root 60 not converged, maximum delta is 0.000001047046077 Root 61 not converged, maximum delta is 0.000001032472470 Root 62 not converged, maximum delta is 0.000001030794759 Root 63 not converged, maximum delta is 0.000001041460400 Root 64 not converged, maximum delta is 0.000001041001689 Root 65 not converged, maximum delta is 0.000001054853281 Root 66 not converged, maximum delta is 0.000001046743118 Root 67 not converged, maximum delta is 0.000001135414849 Root 68 not converged, maximum delta is 0.000001632488376 Root 69 not converged, maximum delta is 0.000002671316621 Root 70 not converged, maximum delta is 0.000001053608496 Root 71 not converged, maximum delta is 0.000001069015093 Root 72 not converged, maximum delta is 0.000001051919289 Root 73 not converged, maximum delta is 0.000001039869632 Root 74 not converged, maximum delta is 0.000001091157043 Root 75 not converged, maximum delta is 0.000001071752279 Root 76 not converged, maximum delta is 0.000001093241001 Root 77 not converged, maximum delta is 0.000001043953773 Root 78 not converged, maximum delta is 0.000001207319386 Root 79 not converged, maximum delta is 0.000001030347236 Root 80 not converged, maximum delta is 0.000003013863929 Root 81 not converged, maximum delta is 0.000001124480780 Root 82 not converged, maximum delta is 0.000002788253995 Root 83 not converged, maximum delta is 0.000009258192263 Root 84 not converged, maximum delta is 0.000001040270573 Root 85 not converged, maximum delta is 0.000002414077482 Root 86 not converged, maximum delta is 0.000001623180798 Root 87 not converged, maximum delta is 0.000003272241138 Root 88 not converged, maximum delta is 0.000001035843125 Root 89 not converged, maximum delta is 0.000001980661177 Root 90 not converged, maximum delta is 0.000002782484974 Root 91 not converged, maximum delta is 0.000008908005836 Root 92 not converged, maximum delta is 0.000017757379366 Root 93 not converged, maximum delta is 0.000001026521930 Root 94 not converged, maximum delta is 0.000001046042885 Root 95 not converged, maximum delta is 0.000001037955435 Root 96 not converged, maximum delta is 0.000001024233657 Root 97 not converged, maximum delta is 0.000001042408834 Root 98 not converged, maximum delta is 0.000001052462788 Root 99 not converged, maximum delta is 0.000001030882976 Root 100 not converged, maximum delta is 0.000002860911936 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036447468 Change is -0.000000000333082 Root 2 : 0.879666641320990 Change is -0.000000000393352 Root 3 : 1.262067395232178 Change is -0.000000000385000 Root 4 : 1.278512338778055 Change is -0.000000000422899 Root 5 : 1.569823465771707 Change is -0.000000000430803 Root 6 : 2.397375241226843 Change is -0.000000000353365 Root 7 : 2.403170648703068 Change is -0.000000000348408 Root 8 : 2.459710147119261 Change is -0.000000000568956 Root 9 : 2.608493175113452 Change is -0.000000000330844 Root 10 : 2.623556267396862 Change is -0.000000000359532 Root 11 : 2.633418801113232 Change is -0.000000000269157 Root 12 : 2.633927845508232 Change is -0.000000000221714 Root 13 : 2.637215966233291 Change is -0.000000000265031 Root 14 : 2.958271941746529 Change is -0.000000000254950 Root 15 : 2.960623558015713 Change is -0.000000000337888 Root 16 : 3.073883791278759 Change is -0.000000000366881 Root 17 : 3.251797783352454 Change is -0.000000000155529 Root 18 : 3.252149561937705 Change is -0.000000000226040 Root 19 : 3.255018631376059 Change is -0.000000000256578 Root 20 : 3.273130179432721 Change is -0.000000000330470 Root 21 : 3.438756965093226 Change is -0.000000000311006 Root 22 : 3.589299491630920 Change is -0.000000000560128 Root 23 : 3.681235206664854 Change is -0.000000000470693 Root 24 : 3.710340585104122 Change is -0.000000000439967 Root 25 : 3.721139930649526 Change is -0.000000000353384 Root 26 : 3.766371687928114 Change is -0.000000000418364 Root 27 : 3.871945556384931 Change is -0.000000000385069 Root 28 : 4.032223870295374 Change is -0.000000000324618 Root 29 : 4.034585342287703 Change is -0.000000000301602 Root 30 : 4.070860264934208 Change is -0.000000000489163 Root 31 : 4.128345307896023 Change is -0.000000000471761 Root 32 : 4.232456782828057 Change is -0.000000000261739 Root 33 : 4.248704942027965 Change is -0.000000000348468 Root 34 : 4.263755326778459 Change is -0.000000000228373 Root 35 : 4.267283000064743 Change is -0.000000000252712 Root 36 : 4.289231550740926 Change is -0.000000000357350 Root 37 : 4.405490772660467 Change is -0.000000000498873 Root 38 : 4.410872263781163 Change is -0.000000000365692 Root 39 : 4.445526417533999 Change is -0.000000014462266 Root 40 : 4.452597458547784 Change is -0.000000000088876 Root 41 : 4.458655852165501 Change is -0.000000000200506 Root 42 : 4.460080490572341 Change is -0.000000000428417 Root 43 : 4.583445369508577 Change is -0.000000000171886 Root 44 : 4.584109276518512 Change is -0.000000000193105 Root 45 : 4.585808618692337 Change is -0.000000000178165 Root 46 : 4.665285003715546 Change is -0.000000000409376 Root 47 : 4.709828455441678 Change is -0.000000000410733 Root 48 : 4.740061714202769 Change is -0.000000000377028 Root 49 : 4.748756711353800 Change is -0.000000000374007 Root 50 : 4.753079741139049 Change is -0.000000000403669 Root 51 : 4.757651993884768 Change is -0.000000000347796 Root 52 : 4.769405186023702 Change is -0.000000000434807 Root 53 : 4.879728777673994 Change is -0.000000000547949 Root 54 : 4.902335537559400 Change is -0.000000000627565 Root 55 : 4.911685567191035 Change is -0.000000000368504 Root 56 : 4.934773813437514 Change is -0.000000000435449 Root 57 : 4.963679596084010 Change is -0.000000000413329 Root 58 : 5.013685934637456 Change is -0.000000000376526 Root 59 : 5.017720537908105 Change is -0.000000000393879 Root 60 : 5.027910550047157 Change is -0.000000000353835 Root 61 : 5.062451436032466 Change is -0.000000000281620 Root 62 : 5.068581364986123 Change is -0.000000000284867 Root 63 : 5.076537217263023 Change is -0.000000000403813 Root 64 : 5.189708356707737 Change is -0.000000000360500 Root 65 : 5.233433756878696 Change is -0.000000000566241 Root 66 : 5.263467944284966 Change is -0.000000000415881 Root 67 : 5.282734393300696 Change is -0.000000000473409 Root 68 : 5.325664035964823 Change is -0.000000000388124 Root 69 : 5.342385715684466 Change is -0.000000000407343 Root 70 : 5.483523702879869 Change is -0.000000000421383 Root 71 : 5.497186053173251 Change is -0.000000000505486 Root 72 : 5.532203214135008 Change is -0.000000000384822 Root 73 : 5.620806990498934 Change is -0.000000000325193 Root 74 : 5.638023644607117 Change is -0.000000000318757 Root 75 : 5.638830711574336 Change is -0.000000000493327 Root 76 : 5.667133682496504 Change is -0.000000000425779 Root 77 : 5.673955397747455 Change is -0.000000000383619 Root 78 : 5.739325518572278 Change is -0.000000000746090 Root 79 : 5.751893481825607 Change is -0.000000000353137 Root 80 : 5.763152291001448 Change is -0.000000002473372 Root 81 : 5.785709452245126 Change is -0.000000000494570 Root 82 : 5.790985490772277 Change is -0.000000001315107 Root 83 : 5.877650989863605 Change is -0.000000017706340 Root 84 : 5.890179045269311 Change is -0.000000000289971 Root 85 : 5.942656796498371 Change is -0.000000000370006 Root 86 : 5.950936218781576 Change is -0.000000000290672 Root 87 : 6.024200952181755 Change is -0.000000000503014 Root 88 : 6.025133619025880 Change is -0.000000000249021 Root 89 : 6.033354976664576 Change is -0.000000000350113 Root 90 : 6.065643353912742 Change is -0.000000001018691 Root 91 : 6.071852350711769 Change is -0.000000001373249 Root 92 : 6.107183890739158 Change is -0.000000106637146 Root 93 : 6.127041536073144 Change is -0.000000000230563 Root 94 : 6.130417191086105 Change is -0.000000000307877 Root 95 : 6.157081603412643 Change is -0.000000000286778 Root 96 : 6.159465482998715 Change is -0.000000000274173 Root 97 : 6.199331618948228 Change is -0.000000000342880 Root 98 : 6.219584309730219 Change is -0.000000000294929 Root 99 : 6.278337792986257 Change is -0.000000000082807 Root 100 : 6.297193663523885 Change is -0.000000000161642 Iteration 4 Dimension 403 NMult 11507 Root 1 not converged, maximum delta is 0.000001005848862 Root 2 not converged, maximum delta is 0.000001000249375 Root 3 not converged, maximum delta is 0.000001009612186 Root 4 not converged, maximum delta is 0.000001033155213 Root 5 not converged, maximum delta is 0.000001015415780 Root 6 not converged, maximum delta is 0.000001005812605 Root 7 not converged, maximum delta is 0.000001023004931 Root 8 not converged, maximum delta is 0.000001030049624 Root 9 not converged, maximum delta is 0.000001016632472 Root 10 not converged, maximum delta is 0.000001000525198 Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000168989 Root 13 not converged, maximum delta is 0.000001000485980 Root 14 not converged, maximum delta is 0.000001006095513 Root 15 not converged, maximum delta is 0.000001008344829 Root 16 not converged, maximum delta is 0.000001008172179 Root 17 not converged, maximum delta is 0.000001003072098 Root 18 not converged, maximum delta is 0.000001000002711 Root 19 not converged, maximum delta is 0.000001003335080 Root 20 not converged, maximum delta is 0.000001001156689 Root 21 not converged, maximum delta is 0.000001013060043 Root 22 not converged, maximum delta is 0.000001011506115 Root 23 not converged, maximum delta is 0.000001010120654 Root 24 not converged, maximum delta is 0.000001000556210 Root 25 not converged, maximum delta is 0.000001008749129 Root 26 not converged, maximum delta is 0.000001000283762 Root 27 not converged, maximum delta is 0.000001000297438 Root 28 not converged, maximum delta is 0.000001009402354 Root 29 not converged, maximum delta is 0.000001013452271 Root 30 not converged, maximum delta is 0.000001008184940 Root 31 not converged, maximum delta is 0.000001002499035 Root 32 not converged, maximum delta is 0.000001622415217 Root 33 not converged, maximum delta is 0.000001023153057 Root 34 not converged, maximum delta is 0.000001002381161 Root 35 not converged, maximum delta is 0.000001000933665 Root 36 not converged, maximum delta is 0.000001013266019 Root 37 not converged, maximum delta is 0.000001006351124 Root 38 not converged, maximum delta is 0.000001001264937 Root 39 not converged, maximum delta is 0.000001031908135 Root 40 not converged, maximum delta is 0.000001031782408 Root 41 has converged. Root 42 not converged, maximum delta is 0.000001013391689 Root 43 not converged, maximum delta is 0.000001000087812 Root 44 has converged. Root 45 not converged, maximum delta is 0.000001016661020 Root 46 not converged, maximum delta is 0.000001017607117 Root 47 not converged, maximum delta is 0.000001016152976 Root 48 not converged, maximum delta is 0.000001022818219 Root 49 not converged, maximum delta is 0.000001019701164 Root 50 not converged, maximum delta is 0.000001011474293 Root 51 not converged, maximum delta is 0.000001020076555 Root 52 not converged, maximum delta is 0.000001011912039 Root 53 not converged, maximum delta is 0.000001063013568 Root 54 not converged, maximum delta is 0.000001030771573 Root 55 not converged, maximum delta is 0.000001010038074 Root 56 not converged, maximum delta is 0.000001011085062 Root 57 not converged, maximum delta is 0.000001015260208 Root 58 not converged, maximum delta is 0.000001009584349 Root 59 not converged, maximum delta is 0.000001001105526 Root 60 has converged. Root 61 not converged, maximum delta is 0.000001005722726 Root 62 not converged, maximum delta is 0.000001006960597 Root 63 not converged, maximum delta is 0.000001002194985 Root 64 not converged, maximum delta is 0.000001018320642 Root 65 not converged, maximum delta is 0.000001014374452 Root 66 not converged, maximum delta is 0.000001000535810 Root 67 not converged, maximum delta is 0.000001011866423 Root 68 not converged, maximum delta is 0.000001033330691 Root 69 not converged, maximum delta is 0.000001468535662 Root 70 not converged, maximum delta is 0.000001013259652 Root 71 not converged, maximum delta is 0.000001016733366 Root 72 not converged, maximum delta is 0.000001015893909 Root 73 not converged, maximum delta is 0.000001021022434 Root 74 not converged, maximum delta is 0.000001041118251 Root 75 not converged, maximum delta is 0.000001012068997 Root 76 not converged, maximum delta is 0.000001021740258 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001018219854 Root 79 not converged, maximum delta is 0.000001013374890 Root 80 not converged, maximum delta is 0.000001037303063 Root 81 not converged, maximum delta is 0.000001002054063 Root 82 not converged, maximum delta is 0.000001024245737 Root 83 not converged, maximum delta is 0.000001024147630 Root 84 not converged, maximum delta is 0.000001016931754 Root 85 not converged, maximum delta is 0.000002641205803 Root 86 not converged, maximum delta is 0.000002573918570 Root 87 not converged, maximum delta is 0.000001019725177 Root 88 has converged. Root 89 not converged, maximum delta is 0.000001030678624 Root 90 not converged, maximum delta is 0.000001313027441 Root 91 not converged, maximum delta is 0.000003215955324 Root 92 not converged, maximum delta is 0.000001028189036 Root 93 not converged, maximum delta is 0.000001047235805 Root 94 not converged, maximum delta is 0.000001032976902 Root 95 not converged, maximum delta is 0.000001010322768 Root 96 not converged, maximum delta is 0.000001016906968 Root 97 not converged, maximum delta is 0.000001007009886 Root 98 not converged, maximum delta is 0.000001010166774 Root 99 not converged, maximum delta is 0.000001081804619 Root 100 not converged, maximum delta is 0.000001038593384 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036439948 Change is -0.000000000007521 Root 2 : 0.879666641309273 Change is -0.000000000011716 Root 3 : 1.262067395222303 Change is -0.000000000009875 Root 4 : 1.278512338765117 Change is -0.000000000012938 Root 5 : 1.569823465761082 Change is -0.000000000010625 Root 6 : 2.397375241217722 Change is -0.000000000009121 Root 7 : 2.403170648691563 Change is -0.000000000011505 Root 8 : 2.459710147100328 Change is -0.000000000018933 Root 9 : 2.608493175103961 Change is -0.000000000009491 Root 10 : 2.623556267386953 Change is -0.000000000009909 Root 11 : 2.633418801105517 Change is -0.000000000007714 Root 12 : 2.633927845501600 Change is -0.000000000006632 Root 13 : 2.637215966224614 Change is -0.000000000008678 Root 14 : 2.958271941739419 Change is -0.000000000007110 Root 15 : 2.960623558002392 Change is -0.000000000013321 Root 16 : 3.073883791266913 Change is -0.000000000011846 Root 17 : 3.251797783348068 Change is -0.000000000004386 Root 18 : 3.252149561932032 Change is -0.000000000005673 Root 19 : 3.255018631369628 Change is -0.000000000006431 Root 20 : 3.273130179422230 Change is -0.000000000010491 Root 21 : 3.438756965083742 Change is -0.000000000009485 Root 22 : 3.589299491605295 Change is -0.000000000025625 Root 23 : 3.681235206650232 Change is -0.000000000014622 Root 24 : 3.710340585090827 Change is -0.000000000013295 Root 25 : 3.721139930638953 Change is -0.000000000010573 Root 26 : 3.766371687914214 Change is -0.000000000013899 Root 27 : 3.871945556371626 Change is -0.000000000013306 Root 28 : 4.032223870284338 Change is -0.000000000011036 Root 29 : 4.034585342275406 Change is -0.000000000012297 Root 30 : 4.070860264914788 Change is -0.000000000019420 Root 31 : 4.128345307870054 Change is -0.000000000025968 Root 32 : 4.232456782588838 Change is -0.000000000239220 Root 33 : 4.248704941964669 Change is -0.000000000063296 Root 34 : 4.263755326766067 Change is -0.000000000012392 Root 35 : 4.267283000054242 Change is -0.000000000010501 Root 36 : 4.289231550727700 Change is -0.000000000013225 Root 37 : 4.405490772643751 Change is -0.000000000016716 Root 38 : 4.410872263768939 Change is -0.000000000012224 Root 39 : 4.445526417309115 Change is -0.000000000224885 Root 40 : 4.452597458341516 Change is -0.000000000206268 Root 41 : 4.458655852157087 Change is -0.000000000008414 Root 42 : 4.460080490556812 Change is -0.000000000015531 Root 43 : 4.583445369503245 Change is -0.000000000005332 Root 44 : 4.584109276511820 Change is -0.000000000006692 Root 45 : 4.585808618685850 Change is -0.000000000006486 Root 46 : 4.665285003699115 Change is -0.000000000016432 Root 47 : 4.709828455426849 Change is -0.000000000014829 Root 48 : 4.740061714188678 Change is -0.000000000014091 Root 49 : 4.748756711337410 Change is -0.000000000016391 Root 50 : 4.753079741124694 Change is -0.000000000014356 Root 51 : 4.757651993870102 Change is -0.000000000014667 Root 52 : 4.769405186005548 Change is -0.000000000018154 Root 53 : 4.879728777644637 Change is -0.000000000029357 Root 54 : 4.902335537528882 Change is -0.000000000030519 Root 55 : 4.911685567176773 Change is -0.000000000014262 Root 56 : 4.934773813420380 Change is -0.000000000017134 Root 57 : 4.963679596066084 Change is -0.000000000017926 Root 58 : 5.013685934620617 Change is -0.000000000016839 Root 59 : 5.017720537893275 Change is -0.000000000014830 Root 60 : 5.027910550034473 Change is -0.000000000012684 Root 61 : 5.062451436022473 Change is -0.000000000009992 Root 62 : 5.068581364975787 Change is -0.000000000010335 Root 63 : 5.076537217247570 Change is -0.000000000015453 Root 64 : 5.189708356693899 Change is -0.000000000013837 Root 65 : 5.233433756855161 Change is -0.000000000023536 Root 66 : 5.263467944268829 Change is -0.000000000016138 Root 67 : 5.282734393279796 Change is -0.000000000020900 Root 68 : 5.325664035936644 Change is -0.000000000028179 Root 69 : 5.342385715620074 Change is -0.000000000064392 Root 70 : 5.483523702860849 Change is -0.000000000019020 Root 71 : 5.497186053151826 Change is -0.000000000021425 Root 72 : 5.532203214118259 Change is -0.000000000016749 Root 73 : 5.620806990490478 Change is -0.000000000008457 Root 74 : 5.638023644594045 Change is -0.000000000013071 Root 75 : 5.638830711549238 Change is -0.000000000025098 Root 76 : 5.667133682472540 Change is -0.000000000023962 Root 77 : 5.673955397733390 Change is -0.000000000014065 Root 78 : 5.739325518534299 Change is -0.000000000037979 Root 79 : 5.751893481807684 Change is -0.000000000017923 Root 80 : 5.763152290848367 Change is -0.000000000153081 Root 81 : 5.785709452211766 Change is -0.000000000033360 Root 82 : 5.790985490550797 Change is -0.000000000221479 Root 83 : 5.877650989742582 Change is -0.000000000121023 Root 84 : 5.890179045250877 Change is -0.000000000018435 Root 85 : 5.942656796347079 Change is -0.000000000151291 Root 86 : 5.950936218615561 Change is -0.000000000166015 Root 87 : 6.024200952140578 Change is -0.000000000041177 Root 88 : 6.025133619013205 Change is -0.000000000012674 Root 89 : 6.033354976629328 Change is -0.000000000035248 Root 90 : 6.065643353640699 Change is -0.000000000272044 Root 91 : 6.071852350242149 Change is -0.000000000469619 Root 92 : 6.107183890508693 Change is -0.000000000230465 Root 93 : 6.127041535823824 Change is -0.000000000249321 Root 94 : 6.130417190940255 Change is -0.000000000145850 Root 95 : 6.157081603398402 Change is -0.000000000014241 Root 96 : 6.159465482982640 Change is -0.000000000016075 Root 97 : 6.199331618939214 Change is -0.000000000009013 Root 98 : 6.219584309717273 Change is -0.000000000012946 Root 99 : 6.278337792722492 Change is -0.000000000263764 Root 100 : 6.297193663234250 Change is -0.000000000289635 Iteration 5 Dimension 497 NMult 11601 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001008083702 Root 3 not converged, maximum delta is 0.000001003737794 Root 4 not converged, maximum delta is 0.000001000087933 Root 5 not converged, maximum delta is 0.000001005300827 Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000063105 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000377485 Root 17 has converged. Root 18 has converged. Root 19 not converged, maximum delta is 0.000001000013004 Root 20 not converged, maximum delta is 0.000001003804529 Root 21 not converged, maximum delta is 0.000001001061021 Root 22 not converged, maximum delta is 0.000001006761914 Root 23 not converged, maximum delta is 0.000001003872337 Root 24 has converged. Root 25 not converged, maximum delta is 0.000001000513442 Root 26 not converged, maximum delta is 0.000001012560246 Root 27 not converged, maximum delta is 0.000001008050096 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001010312614 Root 31 not converged, maximum delta is 0.000001006338523 Root 32 not converged, maximum delta is 0.000001026768226 Root 33 not converged, maximum delta is 0.000001011061813 Root 34 has converged. Root 35 not converged, maximum delta is 0.000001000503139 Root 36 has converged. Root 37 not converged, maximum delta is 0.000001000772617 Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000824328 Root 40 not converged, maximum delta is 0.000001012156203 Root 41 not converged, maximum delta is 0.000001002022700 Root 42 not converged, maximum delta is 0.000001008653971 Root 43 not converged, maximum delta is 0.000001008980072 Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001000294332 Root 48 not converged, maximum delta is 0.000001010344313 Root 49 not converged, maximum delta is 0.000001004759476 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001007400083 Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000115981 Root 54 not converged, maximum delta is 0.000001000373065 Root 55 not converged, maximum delta is 0.000001005017582 Root 56 not converged, maximum delta is 0.000001000392918 Root 57 not converged, maximum delta is 0.000001000201566 Root 58 not converged, maximum delta is 0.000001000359936 Root 59 not converged, maximum delta is 0.000001000179364 Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000440803 Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001009791804 Root 66 not converged, maximum delta is 0.000001000534753 Root 67 not converged, maximum delta is 0.000001000100984 Root 68 not converged, maximum delta is 0.000001006547535 Root 69 not converged, maximum delta is 0.000001009990325 Root 70 not converged, maximum delta is 0.000001001749363 Root 71 not converged, maximum delta is 0.000001008390949 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000852313 Root 74 not converged, maximum delta is 0.000001000182800 Root 75 not converged, maximum delta is 0.000001002446162 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000305176 Root 79 not converged, maximum delta is 0.000001000516771 Root 80 not converged, maximum delta is 0.000001007951921 Root 81 not converged, maximum delta is 0.000001000293474 Root 82 not converged, maximum delta is 0.000001010248906 Root 83 not converged, maximum delta is 0.000002031052565 Root 84 not converged, maximum delta is 0.000001012215821 Root 85 not converged, maximum delta is 0.000001015638219 Root 86 not converged, maximum delta is 0.000001000747887 Root 87 has converged. Root 88 not converged, maximum delta is 0.000001000416118 Root 89 not converged, maximum delta is 0.000001000205788 Root 90 not converged, maximum delta is 0.000001048032789 Root 91 not converged, maximum delta is 0.000001025382268 Root 92 not converged, maximum delta is 0.000001070305942 Root 93 not converged, maximum delta is 0.000001016051497 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001001471624 Root 96 not converged, maximum delta is 0.000001000226889 Root 97 not converged, maximum delta is 0.000001001634562 Root 98 not converged, maximum delta is 0.000001000787605 Root 99 not converged, maximum delta is 0.000001012502424 Root 100 not converged, maximum delta is 0.000001011754363 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438869 Change is -0.000000000001079 Root 2 : 0.879666641307574 Change is -0.000000000001700 Root 3 : 1.262067395220453 Change is -0.000000000001850 Root 4 : 1.278512338763252 Change is -0.000000000001865 Root 5 : 1.569823465759209 Change is -0.000000000001874 Root 6 : 2.397375241215922 Change is -0.000000000001800 Root 7 : 2.403170648689439 Change is -0.000000000002125 Root 8 : 2.459710147097860 Change is -0.000000000002468 Root 9 : 2.608493175102393 Change is -0.000000000001568 Root 10 : 2.623556267385503 Change is -0.000000000001450 Root 11 : 2.633418801105305 Change is -0.000000000000213 Root 12 : 2.633927845500741 Change is -0.000000000000858 Root 13 : 2.637215966223224 Change is -0.000000000001389 Root 14 : 2.958271941738247 Change is -0.000000000001172 Root 15 : 2.960623558000573 Change is -0.000000000001819 Root 16 : 3.073883791264668 Change is -0.000000000002245 Root 17 : 3.251797783347369 Change is -0.000000000000699 Root 18 : 3.252149561931239 Change is -0.000000000000792 Root 19 : 3.255018631368487 Change is -0.000000000001141 Root 20 : 3.273130179420306 Change is -0.000000000001924 Root 21 : 3.438756965081976 Change is -0.000000000001765 Root 22 : 3.589299491601322 Change is -0.000000000003973 Root 23 : 3.681235206647304 Change is -0.000000000002928 Root 24 : 3.710340585088703 Change is -0.000000000002124 Root 25 : 3.721139930637079 Change is -0.000000000001874 Root 26 : 3.766371687911651 Change is -0.000000000002563 Root 27 : 3.871945556368579 Change is -0.000000000003047 Root 28 : 4.032223870282428 Change is -0.000000000001910 Root 29 : 4.034585342273298 Change is -0.000000000002108 Root 30 : 4.070860264910952 Change is -0.000000000003837 Root 31 : 4.128345307865384 Change is -0.000000000004670 Root 32 : 4.232456782434975 Change is -0.000000000153863 Root 33 : 4.248704941943093 Change is -0.000000000021576 Root 34 : 4.263755326763412 Change is -0.000000000002656 Root 35 : 4.267283000051824 Change is -0.000000000002418 Root 36 : 4.289231550725250 Change is -0.000000000002450 Root 37 : 4.405490772640539 Change is -0.000000000003213 Root 38 : 4.410872263766552 Change is -0.000000000002387 Root 39 : 4.445526417298658 Change is -0.000000000010457 Root 40 : 4.452597458313436 Change is -0.000000000028079 Root 41 : 4.458655852156649 Change is -0.000000000000439 Root 42 : 4.460080490554382 Change is -0.000000000002430 Root 43 : 4.583445369502291 Change is -0.000000000000954 Root 44 : 4.584109276511645 Change is -0.000000000000174 Root 45 : 4.585808618684192 Change is -0.000000000001659 Root 46 : 4.665285003695954 Change is -0.000000000003161 Root 47 : 4.709828455424031 Change is -0.000000000002818 Root 48 : 4.740061714185927 Change is -0.000000000002751 Root 49 : 4.748756711334674 Change is -0.000000000002736 Root 50 : 4.753079741122428 Change is -0.000000000002266 Root 51 : 4.757651993866872 Change is -0.000000000003230 Root 52 : 4.769405186002061 Change is -0.000000000003487 Root 53 : 4.879728777639198 Change is -0.000000000005438 Root 54 : 4.902335537523598 Change is -0.000000000005283 Root 55 : 4.911685567174105 Change is -0.000000000002668 Root 56 : 4.934773813416914 Change is -0.000000000003466 Root 57 : 4.963679596062388 Change is -0.000000000003696 Root 58 : 5.013685934617959 Change is -0.000000000002659 Root 59 : 5.017720537890523 Change is -0.000000000002753 Root 60 : 5.027910550034177 Change is -0.000000000000296 Root 61 : 5.062451436020480 Change is -0.000000000001992 Root 62 : 5.068581364973530 Change is -0.000000000002258 Root 63 : 5.076537217245121 Change is -0.000000000002449 Root 64 : 5.189708356690907 Change is -0.000000000002992 Root 65 : 5.233433756850069 Change is -0.000000000005092 Root 66 : 5.263467944265698 Change is -0.000000000003131 Root 67 : 5.282734393276117 Change is -0.000000000003679 Root 68 : 5.325664035932941 Change is -0.000000000003703 Root 69 : 5.342385715614787 Change is -0.000000000005287 Root 70 : 5.483523702856915 Change is -0.000000000003934 Root 71 : 5.497186053147989 Change is -0.000000000003837 Root 72 : 5.532203214114155 Change is -0.000000000004105 Root 73 : 5.620806990488587 Change is -0.000000000001890 Root 74 : 5.638023644591271 Change is -0.000000000002773 Root 75 : 5.638830711542067 Change is -0.000000000007171 Root 76 : 5.667133682467291 Change is -0.000000000005250 Root 77 : 5.673955397733027 Change is -0.000000000000362 Root 78 : 5.739325518527673 Change is -0.000000000006625 Root 79 : 5.751893481805014 Change is -0.000000000002671 Root 80 : 5.763152290837364 Change is -0.000000000011003 Root 81 : 5.785709452207611 Change is -0.000000000004156 Root 82 : 5.790985490537376 Change is -0.000000000013421 Root 83 : 5.877650989193170 Change is -0.000000000549413 Root 84 : 5.890179045219496 Change is -0.000000000031381 Root 85 : 5.942656796318481 Change is -0.000000000028599 Root 86 : 5.950936218607635 Change is -0.000000000007926 Root 87 : 6.024200952134775 Change is -0.000000000005803 Root 88 : 6.025133619012792 Change is -0.000000000000413 Root 89 : 6.033354976623617 Change is -0.000000000005711 Root 90 : 6.065643353567509 Change is -0.000000000073189 Root 91 : 6.071852350144124 Change is -0.000000000098025 Root 92 : 6.107183889988327 Change is -0.000000000520367 Root 93 : 6.127041535804451 Change is -0.000000000019373 Root 94 : 6.130417190925939 Change is -0.000000000014316 Root 95 : 6.157081603395003 Change is -0.000000000003399 Root 96 : 6.159465482979360 Change is -0.000000000003279 Root 97 : 6.199331618935725 Change is -0.000000000003489 Root 98 : 6.219584309713882 Change is -0.000000000003390 Root 99 : 6.278337792575769 Change is -0.000000000146723 Root 100 : 6.297193663219049 Change is -0.000000000015201 Iteration 6 Dimension 565 NMult 11669 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000046103 Root 5 not converged, maximum delta is 0.000001005997327 Root 6 not converged, maximum delta is 0.000001000551265 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.000001000343486 Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000240769 Root 13 not converged, maximum delta is 0.000001000010697 Root 14 not converged, maximum delta is 0.000001000026293 Root 15 has converged. Root 16 not converged, maximum delta is 0.000001000377428 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 not converged, maximum delta is 0.000001011195518 Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000080495 Root 23 not converged, maximum delta is 0.000001000509451 Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000271445 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001008773545 Root 32 not converged, maximum delta is 0.000001010367633 Root 33 not converged, maximum delta is 0.000001002818033 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000682441 Root 40 not converged, maximum delta is 0.000001007834599 Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.000001009881532 Root 48 has converged. Root 49 not converged, maximum delta is 0.000001003857170 Root 50 has converged. Root 51 not converged, maximum delta is 0.000001000408899 Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001001442610 Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000115426 Root 57 not converged, maximum delta is 0.000001000998005 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.000001001163456 Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000098251 Root 63 has converged. Root 64 not converged, maximum delta is 0.000001000224216 Root 65 not converged, maximum delta is 0.000001000283137 Root 66 not converged, maximum delta is 0.000001000112812 Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001001997100 Root 70 not converged, maximum delta is 0.000001002497290 Root 71 not converged, maximum delta is 0.000001000249923 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001004667086 Root 74 not converged, maximum delta is 0.000001000591277 Root 75 not converged, maximum delta is 0.000001000957084 Root 76 not converged, maximum delta is 0.000001000025116 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001017553829 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001017082839 Root 84 not converged, maximum delta is 0.000001013277379 Root 85 not converged, maximum delta is 0.000001012327084 Root 86 not converged, maximum delta is 0.000001000388660 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000205762 Root 90 not converged, maximum delta is 0.000001005272671 Root 91 not converged, maximum delta is 0.000001006083227 Root 92 not converged, maximum delta is 0.000001007397196 Root 93 not converged, maximum delta is 0.000001009402053 Root 94 has converged. Root 95 not converged, maximum delta is 0.000001001047364 Root 96 not converged, maximum delta is 0.000001000073100 Root 97 not converged, maximum delta is 0.000001003788309 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001025768298 Root 100 not converged, maximum delta is 0.000001000256888 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438285 Change is -0.000000000000584 Root 2 : 0.879666641306614 Change is -0.000000000000959 Root 3 : 1.262067395218915 Change is -0.000000000001538 Root 4 : 1.278512338762289 Change is -0.000000000000963 Root 5 : 1.569823465758251 Change is -0.000000000000957 Root 6 : 2.397375241215264 Change is -0.000000000000657 Root 7 : 2.403170648688561 Change is -0.000000000000878 Root 8 : 2.459710147097534 Change is -0.000000000000327 Root 9 : 2.608493175102208 Change is -0.000000000000185 Root 10 : 2.623556267385281 Change is -0.000000000000221 Root 11 : 2.633418801105242 Change is -0.000000000000062 Root 12 : 2.633927845500596 Change is -0.000000000000146 Root 13 : 2.637215966223061 Change is -0.000000000000163 Root 14 : 2.958271941738146 Change is -0.000000000000100 Root 15 : 2.960623558000315 Change is -0.000000000000258 Root 16 : 3.073883791263934 Change is -0.000000000000734 Root 17 : 3.251797783347266 Change is -0.000000000000103 Root 18 : 3.252149561931129 Change is -0.000000000000111 Root 19 : 3.255018631368121 Change is -0.000000000000366 Root 20 : 3.273130179419605 Change is -0.000000000000700 Root 21 : 3.438756965081494 Change is -0.000000000000483 Root 22 : 3.589299491600056 Change is -0.000000000001266 Root 23 : 3.681235206646215 Change is -0.000000000001088 Root 24 : 3.710340585088587 Change is -0.000000000000116 Root 25 : 3.721139930636419 Change is -0.000000000000660 Root 26 : 3.766371687910790 Change is -0.000000000000861 Root 27 : 3.871945556367513 Change is -0.000000000001066 Root 28 : 4.032223870282318 Change is -0.000000000000110 Root 29 : 4.034585342273184 Change is -0.000000000000115 Root 30 : 4.070860264909643 Change is -0.000000000001308 Root 31 : 4.128345307864400 Change is -0.000000000000984 Root 32 : 4.232456782399141 Change is -0.000000000035834 Root 33 : 4.248704941937921 Change is -0.000000000005172 Root 34 : 4.263755326763167 Change is -0.000000000000244 Root 35 : 4.267283000050828 Change is -0.000000000000996 Root 36 : 4.289231550725015 Change is -0.000000000000235 Root 37 : 4.405490772639464 Change is -0.000000000001075 Root 38 : 4.410872263766461 Change is -0.000000000000091 Root 39 : 4.445526417296465 Change is -0.000000000002193 Root 40 : 4.452597458310723 Change is -0.000000000002714 Root 41 : 4.458655852155266 Change is -0.000000000001383 Root 42 : 4.460080490553641 Change is -0.000000000000741 Root 43 : 4.583445369501803 Change is -0.000000000000488 Root 44 : 4.584109276511500 Change is -0.000000000000146 Root 45 : 4.585808618684034 Change is -0.000000000000158 Root 46 : 4.665285003695764 Change is -0.000000000000190 Root 47 : 4.709828455423051 Change is -0.000000000000980 Root 48 : 4.740061714185124 Change is -0.000000000000804 Root 49 : 4.748756711333878 Change is -0.000000000000796 Root 50 : 4.753079741122283 Change is -0.000000000000144 Root 51 : 4.757651993865839 Change is -0.000000000001034 Root 52 : 4.769405186001981 Change is -0.000000000000079 Root 53 : 4.879728777637567 Change is -0.000000000001632 Root 54 : 4.902335537521932 Change is -0.000000000001666 Root 55 : 4.911685567173016 Change is -0.000000000001090 Root 56 : 4.934773813415930 Change is -0.000000000000984 Root 57 : 4.963679596060819 Change is -0.000000000001569 Root 58 : 5.013685934617211 Change is -0.000000000000748 Root 59 : 5.017720537889647 Change is -0.000000000000875 Root 60 : 5.027910550034065 Change is -0.000000000000112 Root 61 : 5.062451436020337 Change is -0.000000000000143 Root 62 : 5.068581364972780 Change is -0.000000000000749 Root 63 : 5.076537217244969 Change is -0.000000000000152 Root 64 : 5.189708356690699 Change is -0.000000000000208 Root 65 : 5.233433756848318 Change is -0.000000000001750 Root 66 : 5.263467944264463 Change is -0.000000000001235 Root 67 : 5.282734393274830 Change is -0.000000000001287 Root 68 : 5.325664035931634 Change is -0.000000000001307 Root 69 : 5.342385715613010 Change is -0.000000000001777 Root 70 : 5.483523702855593 Change is -0.000000000001322 Root 71 : 5.497186053146670 Change is -0.000000000001319 Root 72 : 5.532203214113964 Change is -0.000000000000190 Root 73 : 5.620806990483498 Change is -0.000000000005090 Root 74 : 5.638023644589967 Change is -0.000000000001305 Root 75 : 5.638830711536380 Change is -0.000000000005688 Root 76 : 5.667133682466830 Change is -0.000000000000461 Root 77 : 5.673955397732799 Change is -0.000000000000228 Root 78 : 5.739325518524686 Change is -0.000000000002987 Root 79 : 5.751893481803935 Change is -0.000000000001078 Root 80 : 5.763152290834134 Change is -0.000000000003230 Root 81 : 5.785709452206168 Change is -0.000000000001442 Root 82 : 5.790985490533565 Change is -0.000000000003812 Root 83 : 5.877650989052184 Change is -0.000000000140986 Root 84 : 5.890179045195929 Change is -0.000000000023567 Root 85 : 5.942656796311240 Change is -0.000000000007240 Root 86 : 5.950936218605614 Change is -0.000000000002020 Root 87 : 6.024200952134443 Change is -0.000000000000332 Root 88 : 6.025133619010637 Change is -0.000000000002156 Root 89 : 6.033354976622102 Change is -0.000000000001514 Root 90 : 6.065643353526319 Change is -0.000000000041190 Root 91 : 6.071852350136713 Change is -0.000000000007411 Root 92 : 6.107183889945590 Change is -0.000000000042736 Root 93 : 6.127041535801913 Change is -0.000000000002538 Root 94 : 6.130417190925039 Change is -0.000000000000900 Root 95 : 6.157081603393535 Change is -0.000000000001468 Root 96 : 6.159465482978198 Change is -0.000000000001162 Root 97 : 6.199331618928379 Change is -0.000000000007346 Root 98 : 6.219584309712716 Change is -0.000000000001167 Root 99 : 6.278337792525618 Change is -0.000000000050151 Root 100 : 6.297193663217882 Change is -0.000000000001167 Iteration 7 Dimension 615 NMult 11719 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001002543754 Root 5 not converged, maximum delta is 0.000001001463142 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000010547 Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000796744 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.000001000012951 Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000048677 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000138881 Root 32 not converged, maximum delta is 0.000001007343337 Root 33 not converged, maximum delta is 0.000001001472942 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 not converged, maximum delta is 0.000001000129392 Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001002200823 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001001044503 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 not converged, maximum delta is 0.000001000076243 Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001002453027 Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000216014 Root 70 not converged, maximum delta is 0.000001000562062 Root 71 not converged, maximum delta is 0.000001005901572 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000673531 Root 74 not converged, maximum delta is 0.000001000023573 Root 75 not converged, maximum delta is 0.000001000084149 Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.000001000869544 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001008841383 Root 84 not converged, maximum delta is 0.000001011912345 Root 85 not converged, maximum delta is 0.000001001958135 Root 86 not converged, maximum delta is 0.000001000216855 Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000050011 Root 90 not converged, maximum delta is 0.000001008447654 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001005401106 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001001289711 Root 97 not converged, maximum delta is 0.000001000151898 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001006536210 Root 100 not converged, maximum delta is 0.000001000060945 Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438544 Change is 0.000000000000259 Root 2 : 0.879666641306578 Change is -0.000000000000036 Root 3 : 1.262067395218919 Change is 0.000000000000005 Root 4 : 1.278512338760947 Change is -0.000000000001342 Root 5 : 1.569823465757722 Change is -0.000000000000529 Root 6 : 2.397375241214953 Change is -0.000000000000311 Root 7 : 2.403170648688378 Change is -0.000000000000183 Root 8 : 2.459710147097359 Change is -0.000000000000174 Root 9 : 2.608493175102168 Change is -0.000000000000041 Root 10 : 2.623556267384653 Change is -0.000000000000629 Root 11 : 2.633418801105011 Change is -0.000000000000231 Root 12 : 2.633927845500282 Change is -0.000000000000314 Root 13 : 2.637215966222511 Change is -0.000000000000550 Root 14 : 2.958271941737717 Change is -0.000000000000429 Root 15 : 2.960623558000371 Change is 0.000000000000056 Root 16 : 3.073883791263555 Change is -0.000000000000380 Root 17 : 3.251797783347275 Change is 0.000000000000010 Root 18 : 3.252149561931074 Change is -0.000000000000055 Root 19 : 3.255018631368076 Change is -0.000000000000045 Root 20 : 3.273130179419198 Change is -0.000000000000408 Root 21 : 3.438756965081378 Change is -0.000000000000116 Root 22 : 3.589299491599399 Change is -0.000000000000658 Root 23 : 3.681235206645831 Change is -0.000000000000384 Root 24 : 3.710340585088526 Change is -0.000000000000061 Root 25 : 3.721139930636395 Change is -0.000000000000024 Root 26 : 3.766371687910747 Change is -0.000000000000044 Root 27 : 3.871945556367120 Change is -0.000000000000393 Root 28 : 4.032223870282178 Change is -0.000000000000140 Root 29 : 4.034585342273076 Change is -0.000000000000107 Root 30 : 4.070860264909564 Change is -0.000000000000079 Root 31 : 4.128345307863897 Change is -0.000000000000504 Root 32 : 4.232456782392590 Change is -0.000000000006551 Root 33 : 4.248704941937127 Change is -0.000000000000794 Root 34 : 4.263755326763112 Change is -0.000000000000055 Root 35 : 4.267283000050812 Change is -0.000000000000017 Root 36 : 4.289231550724889 Change is -0.000000000000126 Root 37 : 4.405490772639348 Change is -0.000000000000115 Root 38 : 4.410872263766353 Change is -0.000000000000107 Root 39 : 4.445526417295587 Change is -0.000000000000878 Root 40 : 4.452597458310509 Change is -0.000000000000214 Root 41 : 4.458655852155176 Change is -0.000000000000089 Root 42 : 4.460080490553551 Change is -0.000000000000089 Root 43 : 4.583445369501694 Change is -0.000000000000109 Root 44 : 4.584109276511406 Change is -0.000000000000094 Root 45 : 4.585808618683942 Change is -0.000000000000092 Root 46 : 4.665285003695645 Change is -0.000000000000119 Root 47 : 4.709828455422532 Change is -0.000000000000519 Root 48 : 4.740061714185077 Change is -0.000000000000047 Root 49 : 4.748756711333500 Change is -0.000000000000378 Root 50 : 4.753079741122196 Change is -0.000000000000088 Root 51 : 4.757651993865506 Change is -0.000000000000332 Root 52 : 4.769405186001841 Change is -0.000000000000140 Root 53 : 4.879728777637405 Change is -0.000000000000162 Root 54 : 4.902335537521206 Change is -0.000000000000726 Root 55 : 4.911685567172920 Change is -0.000000000000096 Root 56 : 4.934773813415383 Change is -0.000000000000547 Root 57 : 4.963679596060159 Change is -0.000000000000661 Root 58 : 5.013685934617201 Change is -0.000000000000010 Root 59 : 5.017720537889575 Change is -0.000000000000073 Root 60 : 5.027910550031890 Change is -0.000000000002175 Root 61 : 5.062451436020298 Change is -0.000000000000039 Root 62 : 5.068581364972346 Change is -0.000000000000434 Root 63 : 5.076537217244974 Change is 0.000000000000005 Root 64 : 5.189708356689692 Change is -0.000000000001008 Root 65 : 5.233433756847402 Change is -0.000000000000916 Root 66 : 5.263467944263867 Change is -0.000000000000597 Root 67 : 5.282734393274683 Change is -0.000000000000147 Root 68 : 5.325664035931577 Change is -0.000000000000057 Root 69 : 5.342385715612365 Change is -0.000000000000644 Root 70 : 5.483523702855052 Change is -0.000000000000541 Root 71 : 5.497186053146029 Change is -0.000000000000642 Root 72 : 5.532203214113907 Change is -0.000000000000057 Root 73 : 5.620806990481205 Change is -0.000000000002292 Root 74 : 5.638023644589444 Change is -0.000000000000522 Root 75 : 5.638830711533155 Change is -0.000000000003224 Root 76 : 5.667133682464847 Change is -0.000000000001983 Root 77 : 5.673955397732724 Change is -0.000000000000076 Root 78 : 5.739325518523210 Change is -0.000000000001477 Root 79 : 5.751893481803908 Change is -0.000000000000028 Root 80 : 5.763152290834006 Change is -0.000000000000128 Root 81 : 5.785709452206088 Change is -0.000000000000080 Root 82 : 5.790985490533318 Change is -0.000000000000247 Root 83 : 5.877650989036325 Change is -0.000000000015859 Root 84 : 5.890179045165342 Change is -0.000000000030587 Root 85 : 5.942656796308436 Change is -0.000000000002804 Root 86 : 5.950936218604810 Change is -0.000000000000804 Root 87 : 6.024200952134317 Change is -0.000000000000126 Root 88 : 6.025133619010476 Change is -0.000000000000161 Root 89 : 6.033354976621511 Change is -0.000000000000592 Root 90 : 6.065643353495887 Change is -0.000000000030432 Root 91 : 6.071852350135408 Change is -0.000000000001305 Root 92 : 6.107183889938661 Change is -0.000000000006929 Root 93 : 6.127041535801142 Change is -0.000000000000771 Root 94 : 6.130417190924855 Change is -0.000000000000184 Root 95 : 6.157081603392794 Change is -0.000000000000740 Root 96 : 6.159465482977712 Change is -0.000000000000486 Root 97 : 6.199331618926244 Change is -0.000000000002134 Root 98 : 6.219584309712671 Change is -0.000000000000045 Root 99 : 6.278337792509832 Change is -0.000000000015786 Root 100 : 6.297193663217535 Change is -0.000000000000347 Iteration 8 Dimension 647 NMult 11751 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000665343 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001000010552 Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000144228 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001000210221 Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000044505 Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000393929 Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000068268 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001009889440 Root 76 not converged, maximum delta is 0.000001002360471 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.000001001081482 Root 84 not converged, maximum delta is 0.000001004015973 Root 85 not converged, maximum delta is 0.000001000009712 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001005675413 Root 91 not converged, maximum delta is 0.000001000591934 Root 92 not converged, maximum delta is 0.000001000159611 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000091183 Root 97 not converged, maximum delta is 0.000001002523687 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001000629208 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438432 Change is -0.000000000000112 Root 2 : 0.879666641306656 Change is 0.000000000000077 Root 3 : 1.262067395219279 Change is 0.000000000000360 Root 4 : 1.278512338761418 Change is 0.000000000000471 Root 5 : 1.569823465757257 Change is -0.000000000000466 Root 6 : 2.397375241215100 Change is 0.000000000000147 Root 7 : 2.403170648688105 Change is -0.000000000000273 Root 8 : 2.459710147097540 Change is 0.000000000000181 Root 9 : 2.608493175102079 Change is -0.000000000000089 Root 10 : 2.623556267384615 Change is -0.000000000000037 Root 11 : 2.633418801105095 Change is 0.000000000000083 Root 12 : 2.633927845499997 Change is -0.000000000000285 Root 13 : 2.637215966222551 Change is 0.000000000000040 Root 14 : 2.958271941737601 Change is -0.000000000000117 Root 15 : 2.960623558000293 Change is -0.000000000000078 Root 16 : 3.073883791263511 Change is -0.000000000000044 Root 17 : 3.251797783347190 Change is -0.000000000000085 Root 18 : 3.252149561930484 Change is -0.000000000000589 Root 19 : 3.255018631368062 Change is -0.000000000000015 Root 20 : 3.273130179419167 Change is -0.000000000000031 Root 21 : 3.438756965081196 Change is -0.000000000000181 Root 22 : 3.589299491599249 Change is -0.000000000000150 Root 23 : 3.681235206645804 Change is -0.000000000000027 Root 24 : 3.710340585088403 Change is -0.000000000000124 Root 25 : 3.721139930636411 Change is 0.000000000000016 Root 26 : 3.766371687910762 Change is 0.000000000000016 Root 27 : 3.871945556366902 Change is -0.000000000000218 Root 28 : 4.032223870282261 Change is 0.000000000000084 Root 29 : 4.034585342272876 Change is -0.000000000000201 Root 30 : 4.070860264909580 Change is 0.000000000000016 Root 31 : 4.128345307863697 Change is -0.000000000000199 Root 32 : 4.232456782390973 Change is -0.000000000001616 Root 33 : 4.248704941936908 Change is -0.000000000000219 Root 34 : 4.263755326762949 Change is -0.000000000000163 Root 35 : 4.267283000050675 Change is -0.000000000000137 Root 36 : 4.289231550724882 Change is -0.000000000000008 Root 37 : 4.405490772639279 Change is -0.000000000000069 Root 38 : 4.410872263766270 Change is -0.000000000000084 Root 39 : 4.445526417295503 Change is -0.000000000000084 Root 40 : 4.452597458310441 Change is -0.000000000000067 Root 41 : 4.458655852155140 Change is -0.000000000000036 Root 42 : 4.460080490553281 Change is -0.000000000000270 Root 43 : 4.583445369501690 Change is -0.000000000000005 Root 44 : 4.584109276511387 Change is -0.000000000000020 Root 45 : 4.585808618683336 Change is -0.000000000000606 Root 46 : 4.665285003695526 Change is -0.000000000000119 Root 47 : 4.709828455422554 Change is 0.000000000000021 Root 48 : 4.740061714184953 Change is -0.000000000000125 Root 49 : 4.748756711333155 Change is -0.000000000000344 Root 50 : 4.753079741122076 Change is -0.000000000000119 Root 51 : 4.757651993865466 Change is -0.000000000000041 Root 52 : 4.769405186001788 Change is -0.000000000000054 Root 53 : 4.879728777637228 Change is -0.000000000000176 Root 54 : 4.902335537521120 Change is -0.000000000000087 Root 55 : 4.911685567172864 Change is -0.000000000000056 Root 56 : 4.934773813415305 Change is -0.000000000000079 Root 57 : 4.963679596060066 Change is -0.000000000000092 Root 58 : 5.013685934617116 Change is -0.000000000000085 Root 59 : 5.017720537889415 Change is -0.000000000000160 Root 60 : 5.027910550031796 Change is -0.000000000000093 Root 61 : 5.062451436020229 Change is -0.000000000000069 Root 62 : 5.068581364972038 Change is -0.000000000000307 Root 63 : 5.076537217244793 Change is -0.000000000000182 Root 64 : 5.189708356689621 Change is -0.000000000000070 Root 65 : 5.233433756847290 Change is -0.000000000000112 Root 66 : 5.263467944263425 Change is -0.000000000000441 Root 67 : 5.282734393274619 Change is -0.000000000000064 Root 68 : 5.325664035931476 Change is -0.000000000000101 Root 69 : 5.342385715612033 Change is -0.000000000000332 Root 70 : 5.483523702854664 Change is -0.000000000000388 Root 71 : 5.497186053145570 Change is -0.000000000000458 Root 72 : 5.532203214113822 Change is -0.000000000000085 Root 73 : 5.620806990479382 Change is -0.000000000001823 Root 74 : 5.638023644589176 Change is -0.000000000000268 Root 75 : 5.638830711531877 Change is -0.000000000001277 Root 76 : 5.667133682464701 Change is -0.000000000000147 Root 77 : 5.673955397732607 Change is -0.000000000000117 Root 78 : 5.739325518522541 Change is -0.000000000000668 Root 79 : 5.751893481803755 Change is -0.000000000000153 Root 80 : 5.763152290833908 Change is -0.000000000000099 Root 81 : 5.785709452206011 Change is -0.000000000000078 Root 82 : 5.790985490533076 Change is -0.000000000000242 Root 83 : 5.877650989033684 Change is -0.000000000002640 Root 84 : 5.890179045138268 Change is -0.000000000027073 Root 85 : 5.942656796307202 Change is -0.000000000001235 Root 86 : 5.950936218604397 Change is -0.000000000000413 Root 87 : 6.024200952134175 Change is -0.000000000000142 Root 88 : 6.025133619010466 Change is -0.000000000000010 Root 89 : 6.033354976621125 Change is -0.000000000000385 Root 90 : 6.065643353479897 Change is -0.000000000015991 Root 91 : 6.071852350135116 Change is -0.000000000000292 Root 92 : 6.107183889937144 Change is -0.000000000001517 Root 93 : 6.127041535801073 Change is -0.000000000000069 Root 94 : 6.130417190924645 Change is -0.000000000000211 Root 95 : 6.157081603392456 Change is -0.000000000000339 Root 96 : 6.159465482977543 Change is -0.000000000000168 Root 97 : 6.199331618923789 Change is -0.000000000002456 Root 98 : 6.219584309712549 Change is -0.000000000000122 Root 99 : 6.278337792502438 Change is -0.000000000007395 Root 100 : 6.297193663215098 Change is -0.000000000002437 Iteration 9 Dimension 664 NMult 11768 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000018927 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000073360 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.000001000456143 Root 16 has converged. Root 17 has converged. Root 18 not converged, maximum delta is 0.000001000050695 Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000739235 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 not converged, maximum delta is 0.000001000766110 Root 35 has converged. Root 36 not converged, maximum delta is 0.000001000093041 Root 37 not converged, maximum delta is 0.000001000059728 Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000731253 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 not converged, maximum delta is 0.000001000107291 Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000590960 Root 53 not converged, maximum delta is 0.000001000550859 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000020579 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001001099542 Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001007544842 Root 85 not converged, maximum delta is 0.000001001767080 Root 86 has converged. Root 87 has converged. Root 88 not converged, maximum delta is 0.000001000017695 Root 89 has converged. Root 90 not converged, maximum delta is 0.000001003713278 Root 91 not converged, maximum delta is 0.000001001581749 Root 92 not converged, maximum delta is 0.000001000568723 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001000091187 Root 97 not converged, maximum delta is 0.000001002519171 Root 98 has converged. Root 99 not converged, maximum delta is 0.000001006365283 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438361 Change is -0.000000000000072 Root 2 : 0.879666641306488 Change is -0.000000000000168 Root 3 : 1.262067395219059 Change is -0.000000000000220 Root 4 : 1.278512338761483 Change is 0.000000000000066 Root 5 : 1.569823465757308 Change is 0.000000000000052 Root 6 : 2.397375241215184 Change is 0.000000000000083 Root 7 : 2.403170648688311 Change is 0.000000000000206 Root 8 : 2.459710147097343 Change is -0.000000000000197 Root 9 : 2.608493175101978 Change is -0.000000000000102 Root 10 : 2.623556267384636 Change is 0.000000000000020 Root 11 : 2.633418801104934 Change is -0.000000000000161 Root 12 : 2.633927845499720 Change is -0.000000000000276 Root 13 : 2.637215966222590 Change is 0.000000000000039 Root 14 : 2.958271941737423 Change is -0.000000000000178 Root 15 : 2.960623558000167 Change is -0.000000000000127 Root 16 : 3.073883791263467 Change is -0.000000000000044 Root 17 : 3.251797783347162 Change is -0.000000000000029 Root 18 : 3.252149561930438 Change is -0.000000000000046 Root 19 : 3.255018631367971 Change is -0.000000000000091 Root 20 : 3.273130179419029 Change is -0.000000000000138 Root 21 : 3.438756965081171 Change is -0.000000000000025 Root 22 : 3.589299491599204 Change is -0.000000000000045 Root 23 : 3.681235206645694 Change is -0.000000000000110 Root 24 : 3.710340585088375 Change is -0.000000000000027 Root 25 : 3.721139930636305 Change is -0.000000000000105 Root 26 : 3.766371687910544 Change is -0.000000000000218 Root 27 : 3.871945556366810 Change is -0.000000000000091 Root 28 : 4.032223870282079 Change is -0.000000000000183 Root 29 : 4.034585342272948 Change is 0.000000000000073 Root 30 : 4.070860264909500 Change is -0.000000000000079 Root 31 : 4.128345307863717 Change is 0.000000000000020 Root 32 : 4.232456782390836 Change is -0.000000000000138 Root 33 : 4.248704941936826 Change is -0.000000000000082 Root 34 : 4.263755326762927 Change is -0.000000000000023 Root 35 : 4.267283000050675 Change is 0.000000000000000 Root 36 : 4.289231550723716 Change is -0.000000000001166 Root 37 : 4.405490772639230 Change is -0.000000000000049 Root 38 : 4.410872263766280 Change is 0.000000000000011 Root 39 : 4.445526417295479 Change is -0.000000000000023 Root 40 : 4.452597458310383 Change is -0.000000000000058 Root 41 : 4.458655852155065 Change is -0.000000000000075 Root 42 : 4.460080490553247 Change is -0.000000000000034 Root 43 : 4.583445369501558 Change is -0.000000000000131 Root 44 : 4.584109276511257 Change is -0.000000000000129 Root 45 : 4.585808618683306 Change is -0.000000000000029 Root 46 : 4.665285003695423 Change is -0.000000000000103 Root 47 : 4.709828455422465 Change is -0.000000000000089 Root 48 : 4.740061714184942 Change is -0.000000000000010 Root 49 : 4.748756711333084 Change is -0.000000000000071 Root 50 : 4.753079741122171 Change is 0.000000000000094 Root 51 : 4.757651993865476 Change is 0.000000000000010 Root 52 : 4.769405186001825 Change is 0.000000000000037 Root 53 : 4.879728777637177 Change is -0.000000000000052 Root 54 : 4.902335537521047 Change is -0.000000000000073 Root 55 : 4.911685567172859 Change is -0.000000000000005 Root 56 : 4.934773813415242 Change is -0.000000000000063 Root 57 : 4.963679596060020 Change is -0.000000000000046 Root 58 : 5.013685934617118 Change is 0.000000000000002 Root 59 : 5.017720537889444 Change is 0.000000000000029 Root 60 : 5.027910550031836 Change is 0.000000000000039 Root 61 : 5.062451436020202 Change is -0.000000000000027 Root 62 : 5.068581364972025 Change is -0.000000000000014 Root 63 : 5.076537217244736 Change is -0.000000000000057 Root 64 : 5.189708356689588 Change is -0.000000000000033 Root 65 : 5.233433756847305 Change is 0.000000000000014 Root 66 : 5.263467944263449 Change is 0.000000000000024 Root 67 : 5.282734393274546 Change is -0.000000000000073 Root 68 : 5.325664035931453 Change is -0.000000000000023 Root 69 : 5.342385715612029 Change is -0.000000000000004 Root 70 : 5.483523702854643 Change is -0.000000000000021 Root 71 : 5.497186053145220 Change is -0.000000000000350 Root 72 : 5.532203214113845 Change is 0.000000000000023 Root 73 : 5.620806990479346 Change is -0.000000000000036 Root 74 : 5.638023644589190 Change is 0.000000000000013 Root 75 : 5.638830711531521 Change is -0.000000000000356 Root 76 : 5.667133682463990 Change is -0.000000000000710 Root 77 : 5.673955397732564 Change is -0.000000000000043 Root 78 : 5.739325518522494 Change is -0.000000000000047 Root 79 : 5.751893481803778 Change is 0.000000000000023 Root 80 : 5.763152290833864 Change is -0.000000000000043 Root 81 : 5.785709452205898 Change is -0.000000000000113 Root 82 : 5.790985490533046 Change is -0.000000000000029 Root 83 : 5.877650989030618 Change is -0.000000000003066 Root 84 : 5.890179045115412 Change is -0.000000000022857 Root 85 : 5.942656796306592 Change is -0.000000000000610 Root 86 : 5.950936218604365 Change is -0.000000000000032 Root 87 : 6.024200952134138 Change is -0.000000000000036 Root 88 : 6.025133619010449 Change is -0.000000000000017 Root 89 : 6.033354976621104 Change is -0.000000000000021 Root 90 : 6.065643353469680 Change is -0.000000000010217 Root 91 : 6.071852350135055 Change is -0.000000000000061 Root 92 : 6.107183889935687 Change is -0.000000000001458 Root 93 : 6.127041535800988 Change is -0.000000000000085 Root 94 : 6.130417190924575 Change is -0.000000000000069 Root 95 : 6.157081603392570 Change is 0.000000000000115 Root 96 : 6.159465482977315 Change is -0.000000000000228 Root 97 : 6.199331618920809 Change is -0.000000000002980 Root 98 : 6.219584309712489 Change is -0.000000000000060 Root 99 : 6.278337792498768 Change is -0.000000000003669 Root 100 : 6.297193663215036 Change is -0.000000000000062 Iteration 10 Dimension 686 NMult 11790 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001000205171 Root 4 not converged, maximum delta is 0.000001000574135 Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000073363 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001000251591 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001001018152 Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000034350 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001007544841 Root 85 not converged, maximum delta is 0.000001003077371 Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000138372 Root 90 not converged, maximum delta is 0.000001004826996 Root 91 not converged, maximum delta is 0.000001000561007 Root 92 not converged, maximum delta is 0.000001019566375 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000104813 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001001677692 Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438569 Change is 0.000000000000209 Root 2 : 0.879666641306759 Change is 0.000000000000271 Root 3 : 1.262067395218997 Change is -0.000000000000062 Root 4 : 1.278512338761447 Change is -0.000000000000036 Root 5 : 1.569823465757235 Change is -0.000000000000073 Root 6 : 2.397375241214628 Change is -0.000000000000556 Root 7 : 2.403170648688041 Change is -0.000000000000270 Root 8 : 2.459710147097269 Change is -0.000000000000074 Root 9 : 2.608493175102089 Change is 0.000000000000112 Root 10 : 2.623556267384569 Change is -0.000000000000067 Root 11 : 2.633418801104942 Change is 0.000000000000008 Root 12 : 2.633927845499649 Change is -0.000000000000071 Root 13 : 2.637215966222412 Change is -0.000000000000178 Root 14 : 2.958271941737364 Change is -0.000000000000059 Root 15 : 2.960623557999678 Change is -0.000000000000488 Root 16 : 3.073883791263377 Change is -0.000000000000090 Root 17 : 3.251797783347260 Change is 0.000000000000099 Root 18 : 3.252149561930247 Change is -0.000000000000191 Root 19 : 3.255018631367976 Change is 0.000000000000005 Root 20 : 3.273130179418986 Change is -0.000000000000043 Root 21 : 3.438756965081214 Change is 0.000000000000043 Root 22 : 3.589299491599139 Change is -0.000000000000066 Root 23 : 3.681235206645624 Change is -0.000000000000070 Root 24 : 3.710340585088417 Change is 0.000000000000042 Root 25 : 3.721139930636303 Change is -0.000000000000003 Root 26 : 3.766371687910548 Change is 0.000000000000005 Root 27 : 3.871945556366580 Change is -0.000000000000230 Root 28 : 4.032223870282104 Change is 0.000000000000025 Root 29 : 4.034585342272897 Change is -0.000000000000051 Root 30 : 4.070860264909370 Change is -0.000000000000131 Root 31 : 4.128345307863616 Change is -0.000000000000102 Root 32 : 4.232456782390813 Change is -0.000000000000022 Root 33 : 4.248704941936778 Change is -0.000000000000049 Root 34 : 4.263755326762423 Change is -0.000000000000503 Root 35 : 4.267283000050579 Change is -0.000000000000096 Root 36 : 4.289231550723566 Change is -0.000000000000149 Root 37 : 4.405490772638814 Change is -0.000000000000416 Root 38 : 4.410872263766242 Change is -0.000000000000038 Root 39 : 4.445526417295407 Change is -0.000000000000073 Root 40 : 4.452597458310361 Change is -0.000000000000023 Root 41 : 4.458655852155062 Change is -0.000000000000003 Root 42 : 4.460080490553210 Change is -0.000000000000037 Root 43 : 4.583445369501634 Change is 0.000000000000076 Root 44 : 4.584109276511271 Change is 0.000000000000014 Root 45 : 4.585808618683091 Change is -0.000000000000216 Root 46 : 4.665285003695424 Change is 0.000000000000002 Root 47 : 4.709828455422414 Change is -0.000000000000051 Root 48 : 4.740061714184899 Change is -0.000000000000044 Root 49 : 4.748756711333002 Change is -0.000000000000082 Root 50 : 4.753079741122090 Change is -0.000000000000082 Root 51 : 4.757651993865418 Change is -0.000000000000057 Root 52 : 4.769405186000598 Change is -0.000000000001227 Root 53 : 4.879728777636241 Change is -0.000000000000936 Root 54 : 4.902335537521065 Change is 0.000000000000018 Root 55 : 4.911685567172816 Change is -0.000000000000043 Root 56 : 4.934773813415258 Change is 0.000000000000016 Root 57 : 4.963679596060033 Change is 0.000000000000013 Root 58 : 5.013685934617087 Change is -0.000000000000031 Root 59 : 5.017720537889107 Change is -0.000000000000336 Root 60 : 5.027910550031736 Change is -0.000000000000099 Root 61 : 5.062451436020243 Change is 0.000000000000042 Root 62 : 5.068581364972045 Change is 0.000000000000020 Root 63 : 5.076537217244718 Change is -0.000000000000017 Root 64 : 5.189708356689502 Change is -0.000000000000085 Root 65 : 5.233433756847270 Change is -0.000000000000035 Root 66 : 5.263467944263449 Change is 0.000000000000000 Root 67 : 5.282734393274504 Change is -0.000000000000042 Root 68 : 5.325664035931382 Change is -0.000000000000072 Root 69 : 5.342385715611981 Change is -0.000000000000049 Root 70 : 5.483523702854601 Change is -0.000000000000042 Root 71 : 5.497186053145181 Change is -0.000000000000039 Root 72 : 5.532203214113760 Change is -0.000000000000085 Root 73 : 5.620806990479217 Change is -0.000000000000129 Root 74 : 5.638023644589166 Change is -0.000000000000023 Root 75 : 5.638830711531595 Change is 0.000000000000073 Root 76 : 5.667133682463986 Change is -0.000000000000004 Root 77 : 5.673955397732544 Change is -0.000000000000020 Root 78 : 5.739325518522440 Change is -0.000000000000054 Root 79 : 5.751893481803772 Change is -0.000000000000006 Root 80 : 5.763152290833826 Change is -0.000000000000039 Root 81 : 5.785709452205936 Change is 0.000000000000039 Root 82 : 5.790985490533004 Change is -0.000000000000042 Root 83 : 5.877650989026462 Change is -0.000000000004156 Root 84 : 5.890179045101674 Change is -0.000000000013738 Root 85 : 5.942656796306087 Change is -0.000000000000505 Root 86 : 5.950936218604271 Change is -0.000000000000094 Root 87 : 6.024200952134153 Change is 0.000000000000015 Root 88 : 6.025133619009614 Change is -0.000000000000835 Root 89 : 6.033354976621095 Change is -0.000000000000009 Root 90 : 6.065643353450353 Change is -0.000000000019327 Root 91 : 6.071852350133359 Change is -0.000000000001696 Root 92 : 6.107183889927652 Change is -0.000000000008035 Root 93 : 6.127041535800941 Change is -0.000000000000047 Root 94 : 6.130417190924451 Change is -0.000000000000124 Root 95 : 6.157081603392501 Change is -0.000000000000069 Root 96 : 6.159465482977214 Change is -0.000000000000101 Root 97 : 6.199331618919798 Change is -0.000000000001011 Root 98 : 6.219584309712514 Change is 0.000000000000025 Root 99 : 6.278337792496463 Change is -0.000000000002306 Root 100 : 6.297193663214985 Change is -0.000000000000051 Iteration 11 Dimension 700 NMult 11804 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000012608 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000025357 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.000001009107700 Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000012032 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001006784966 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001094237976 Root 91 not converged, maximum delta is 0.000001003041043 Root 92 not converged, maximum delta is 0.000001011051635 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000160957 Root 96 has converged. Root 97 not converged, maximum delta is 0.000001001678274 Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438384 Change is -0.000000000000185 Root 2 : 0.879666641306585 Change is -0.000000000000174 Root 3 : 1.262067395218687 Change is -0.000000000000311 Root 4 : 1.278512338761142 Change is -0.000000000000305 Root 5 : 1.569823465757338 Change is 0.000000000000103 Root 6 : 2.397375241214430 Change is -0.000000000000198 Root 7 : 2.403170648688246 Change is 0.000000000000204 Root 8 : 2.459710147097361 Change is 0.000000000000092 Root 9 : 2.608493175102019 Change is -0.000000000000070 Root 10 : 2.623556267384693 Change is 0.000000000000124 Root 11 : 2.633418801104916 Change is -0.000000000000026 Root 12 : 2.633927845499734 Change is 0.000000000000085 Root 13 : 2.637215966222465 Change is 0.000000000000054 Root 14 : 2.958271941737363 Change is 0.000000000000000 Root 15 : 2.960623557999643 Change is -0.000000000000035 Root 16 : 3.073883791263452 Change is 0.000000000000075 Root 17 : 3.251797783347134 Change is -0.000000000000127 Root 18 : 3.252149561930286 Change is 0.000000000000039 Root 19 : 3.255018631367950 Change is -0.000000000000026 Root 20 : 3.273130179419037 Change is 0.000000000000051 Root 21 : 3.438756965081059 Change is -0.000000000000156 Root 22 : 3.589299491599069 Change is -0.000000000000069 Root 23 : 3.681235206645574 Change is -0.000000000000050 Root 24 : 3.710340585088300 Change is -0.000000000000116 Root 25 : 3.721139930636219 Change is -0.000000000000083 Root 26 : 3.766371687910508 Change is -0.000000000000040 Root 27 : 3.871945556366501 Change is -0.000000000000079 Root 28 : 4.032223870282057 Change is -0.000000000000047 Root 29 : 4.034585342272729 Change is -0.000000000000168 Root 30 : 4.070860264908711 Change is -0.000000000000659 Root 31 : 4.128345307863625 Change is 0.000000000000009 Root 32 : 4.232456782390837 Change is 0.000000000000024 Root 33 : 4.248704941936742 Change is -0.000000000000035 Root 34 : 4.263755326762352 Change is -0.000000000000072 Root 35 : 4.267283000050545 Change is -0.000000000000033 Root 36 : 4.289231550723498 Change is -0.000000000000069 Root 37 : 4.405490772638766 Change is -0.000000000000048 Root 38 : 4.410872263766203 Change is -0.000000000000039 Root 39 : 4.445526417295398 Change is -0.000000000000008 Root 40 : 4.452597458310297 Change is -0.000000000000063 Root 41 : 4.458655852154987 Change is -0.000000000000076 Root 42 : 4.460080490553228 Change is 0.000000000000017 Root 43 : 4.583445369501556 Change is -0.000000000000079 Root 44 : 4.584109276511267 Change is -0.000000000000005 Root 45 : 4.585808618683006 Change is -0.000000000000085 Root 46 : 4.665285003695385 Change is -0.000000000000039 Root 47 : 4.709828455422374 Change is -0.000000000000040 Root 48 : 4.740061714184884 Change is -0.000000000000015 Root 49 : 4.748756711332986 Change is -0.000000000000016 Root 50 : 4.753079741122037 Change is -0.000000000000052 Root 51 : 4.757651993865365 Change is -0.000000000000054 Root 52 : 4.769405186000138 Change is -0.000000000000461 Root 53 : 4.879728777636315 Change is 0.000000000000074 Root 54 : 4.902335537520565 Change is -0.000000000000500 Root 55 : 4.911685567172764 Change is -0.000000000000051 Root 56 : 4.934773813415214 Change is -0.000000000000043 Root 57 : 4.963679596060019 Change is -0.000000000000014 Root 58 : 5.013685934617058 Change is -0.000000000000029 Root 59 : 5.017720537889073 Change is -0.000000000000035 Root 60 : 5.027910550031740 Change is 0.000000000000004 Root 61 : 5.062451436020211 Change is -0.000000000000032 Root 62 : 5.068581364972021 Change is -0.000000000000023 Root 63 : 5.076537217244718 Change is 0.000000000000000 Root 64 : 5.189708356689510 Change is 0.000000000000008 Root 65 : 5.233433756847239 Change is -0.000000000000031 Root 66 : 5.263467944263392 Change is -0.000000000000057 Root 67 : 5.282734393274464 Change is -0.000000000000040 Root 68 : 5.325664035931367 Change is -0.000000000000014 Root 69 : 5.342385715611972 Change is -0.000000000000008 Root 70 : 5.483523702854575 Change is -0.000000000000026 Root 71 : 5.497186053145136 Change is -0.000000000000045 Root 72 : 5.532203214113776 Change is 0.000000000000016 Root 73 : 5.620806990479239 Change is 0.000000000000022 Root 74 : 5.638023644589159 Change is -0.000000000000008 Root 75 : 5.638830711531618 Change is 0.000000000000023 Root 76 : 5.667133682463983 Change is -0.000000000000004 Root 77 : 5.673955397732513 Change is -0.000000000000031 Root 78 : 5.739325518522413 Change is -0.000000000000026 Root 79 : 5.751893481803651 Change is -0.000000000000121 Root 80 : 5.763152290833808 Change is -0.000000000000018 Root 81 : 5.785709452205920 Change is -0.000000000000017 Root 82 : 5.790985490532966 Change is -0.000000000000039 Root 83 : 5.877650989024683 Change is -0.000000000001779 Root 84 : 5.890179045096835 Change is -0.000000000004839 Root 85 : 5.942656796305980 Change is -0.000000000000107 Root 86 : 5.950936218604268 Change is -0.000000000000003 Root 87 : 6.024200952134045 Change is -0.000000000000108 Root 88 : 6.025133619009549 Change is -0.000000000000065 Root 89 : 6.033354976620861 Change is -0.000000000000234 Root 90 : 6.065643353425024 Change is -0.000000000025329 Root 91 : 6.071852350128967 Change is -0.000000000004393 Root 92 : 6.107183889923922 Change is -0.000000000003730 Root 93 : 6.127041535800878 Change is -0.000000000000063 Root 94 : 6.130417190924453 Change is 0.000000000000002 Root 95 : 6.157081603391966 Change is -0.000000000000535 Root 96 : 6.159465482977255 Change is 0.000000000000042 Root 97 : 6.199331618919589 Change is -0.000000000000208 Root 98 : 6.219584309712428 Change is -0.000000000000085 Root 99 : 6.278337792496445 Change is -0.000000000000017 Root 100 : 6.297193663214919 Change is -0.000000000000066 Iteration 12 Dimension 710 NMult 11814 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.000001001861320 Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000025308 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001008107523 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000108796 Root 90 not converged, maximum delta is 0.000001020750942 Root 91 not converged, maximum delta is 0.000001004360995 Root 92 not converged, maximum delta is 0.000001000092685 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438491 Change is 0.000000000000106 Root 2 : 0.879666641306733 Change is 0.000000000000148 Root 3 : 1.262067395218694 Change is 0.000000000000007 Root 4 : 1.278512338760900 Change is -0.000000000000242 Root 5 : 1.569823465757402 Change is 0.000000000000064 Root 6 : 2.397375241214422 Change is -0.000000000000008 Root 7 : 2.403170648688313 Change is 0.000000000000068 Root 8 : 2.459710147097295 Change is -0.000000000000066 Root 9 : 2.608493175101970 Change is -0.000000000000049 Root 10 : 2.623556267384527 Change is -0.000000000000166 Root 11 : 2.633418801104896 Change is -0.000000000000019 Root 12 : 2.633927845499616 Change is -0.000000000000117 Root 13 : 2.637215966222338 Change is -0.000000000000128 Root 14 : 2.958271941737292 Change is -0.000000000000071 Root 15 : 2.960623557999525 Change is -0.000000000000118 Root 16 : 3.073883791263499 Change is 0.000000000000046 Root 17 : 3.251797783346989 Change is -0.000000000000144 Root 18 : 3.252149561930178 Change is -0.000000000000108 Root 19 : 3.255018631367791 Change is -0.000000000000159 Root 20 : 3.273130179418889 Change is -0.000000000000148 Root 21 : 3.438756965081102 Change is 0.000000000000044 Root 22 : 3.589299491598972 Change is -0.000000000000097 Root 23 : 3.681235206645506 Change is -0.000000000000068 Root 24 : 3.710340585088281 Change is -0.000000000000019 Root 25 : 3.721139930636108 Change is -0.000000000000112 Root 26 : 3.766371687910548 Change is 0.000000000000039 Root 27 : 3.871945556366398 Change is -0.000000000000103 Root 28 : 4.032223870281917 Change is -0.000000000000140 Root 29 : 4.034585342272748 Change is 0.000000000000019 Root 30 : 4.070860264908463 Change is -0.000000000000248 Root 31 : 4.128345307863519 Change is -0.000000000000106 Root 32 : 4.232456782390766 Change is -0.000000000000071 Root 33 : 4.248704941936721 Change is -0.000000000000021 Root 34 : 4.263755326762323 Change is -0.000000000000029 Root 35 : 4.267283000050491 Change is -0.000000000000054 Root 36 : 4.289231550723543 Change is 0.000000000000045 Root 37 : 4.405490772638713 Change is -0.000000000000052 Root 38 : 4.410872263766178 Change is -0.000000000000025 Root 39 : 4.445526417295431 Change is 0.000000000000032 Root 40 : 4.452597458310311 Change is 0.000000000000014 Root 41 : 4.458655852155061 Change is 0.000000000000075 Root 42 : 4.460080490553207 Change is -0.000000000000020 Root 43 : 4.583445369501586 Change is 0.000000000000030 Root 44 : 4.584109276511205 Change is -0.000000000000063 Root 45 : 4.585808618683033 Change is 0.000000000000026 Root 46 : 4.665285003695335 Change is -0.000000000000050 Root 47 : 4.709828455422354 Change is -0.000000000000020 Root 48 : 4.740061714184904 Change is 0.000000000000020 Root 49 : 4.748756711332967 Change is -0.000000000000019 Root 50 : 4.753079741122011 Change is -0.000000000000026 Root 51 : 4.757651993865381 Change is 0.000000000000017 Root 52 : 4.769405186000158 Change is 0.000000000000020 Root 53 : 4.879728777635949 Change is -0.000000000000366 Root 54 : 4.902335537520512 Change is -0.000000000000053 Root 55 : 4.911685567172718 Change is -0.000000000000047 Root 56 : 4.934773813415170 Change is -0.000000000000045 Root 57 : 4.963679596059977 Change is -0.000000000000042 Root 58 : 5.013685934617073 Change is 0.000000000000015 Root 59 : 5.017720537889071 Change is -0.000000000000002 Root 60 : 5.027910550031710 Change is -0.000000000000029 Root 61 : 5.062451436020230 Change is 0.000000000000018 Root 62 : 5.068581364971990 Change is -0.000000000000032 Root 63 : 5.076537217244684 Change is -0.000000000000035 Root 64 : 5.189708356689444 Change is -0.000000000000066 Root 65 : 5.233433756847150 Change is -0.000000000000089 Root 66 : 5.263467944263423 Change is 0.000000000000031 Root 67 : 5.282734393274479 Change is 0.000000000000015 Root 68 : 5.325664035931339 Change is -0.000000000000028 Root 69 : 5.342385715611937 Change is -0.000000000000035 Root 70 : 5.483523702854608 Change is 0.000000000000033 Root 71 : 5.497186053145100 Change is -0.000000000000035 Root 72 : 5.532203214113770 Change is -0.000000000000006 Root 73 : 5.620806990479226 Change is -0.000000000000013 Root 74 : 5.638023644589082 Change is -0.000000000000076 Root 75 : 5.638830711531528 Change is -0.000000000000090 Root 76 : 5.667133682463920 Change is -0.000000000000063 Root 77 : 5.673955397732496 Change is -0.000000000000017 Root 78 : 5.739325518522397 Change is -0.000000000000016 Root 79 : 5.751893481803646 Change is -0.000000000000006 Root 80 : 5.763152290833767 Change is -0.000000000000042 Root 81 : 5.785709452205907 Change is -0.000000000000012 Root 82 : 5.790985490532901 Change is -0.000000000000065 Root 83 : 5.877650989024550 Change is -0.000000000000132 Root 84 : 5.890179045095390 Change is -0.000000000001445 Root 85 : 5.942656796305918 Change is -0.000000000000061 Root 86 : 5.950936218604204 Change is -0.000000000000065 Root 87 : 6.024200952134064 Change is 0.000000000000018 Root 88 : 6.025133619009574 Change is 0.000000000000025 Root 89 : 6.033354976620804 Change is -0.000000000000057 Root 90 : 6.065643353413485 Change is -0.000000000011539 Root 91 : 6.071852350126991 Change is -0.000000000001976 Root 92 : 6.107183889914860 Change is -0.000000000009062 Root 93 : 6.127041535800768 Change is -0.000000000000109 Root 94 : 6.130417190924198 Change is -0.000000000000255 Root 95 : 6.157081603391661 Change is -0.000000000000304 Root 96 : 6.159465482977220 Change is -0.000000000000035 Root 97 : 6.199331618919500 Change is -0.000000000000089 Root 98 : 6.219584309712426 Change is -0.000000000000003 Root 99 : 6.278337792496367 Change is -0.000000000000079 Root 100 : 6.297193663214780 Change is -0.000000000000139 Iteration 13 Dimension 716 NMult 11820 Root 1 has converged. Root 2 not converged, maximum delta is 0.000001000652781 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000504086 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 not converged, maximum delta is 0.000001001516459 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001000012143 Root 70 has converged. Root 71 not converged, maximum delta is 0.000001000831067 Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000003154 Root 90 not converged, maximum delta is 0.000001000211391 Root 91 not converged, maximum delta is 0.000001003082660 Root 92 not converged, maximum delta is 0.000001000389444 Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437827 Change is -0.000000000000664 Root 2 : 0.879666641306510 Change is -0.000000000000223 Root 3 : 1.262067395218639 Change is -0.000000000000055 Root 4 : 1.278512338761143 Change is 0.000000000000243 Root 5 : 1.569823465756661 Change is -0.000000000000741 Root 6 : 2.397375241214552 Change is 0.000000000000130 Root 7 : 2.403170648687933 Change is -0.000000000000380 Root 8 : 2.459710147097367 Change is 0.000000000000073 Root 9 : 2.608493175101900 Change is -0.000000000000070 Root 10 : 2.623556267384517 Change is -0.000000000000011 Root 11 : 2.633418801104851 Change is -0.000000000000046 Root 12 : 2.633927845499562 Change is -0.000000000000054 Root 13 : 2.637215966222425 Change is 0.000000000000087 Root 14 : 2.958271941737189 Change is -0.000000000000103 Root 15 : 2.960623557999449 Change is -0.000000000000076 Root 16 : 3.073883791263406 Change is -0.000000000000093 Root 17 : 3.251797783347103 Change is 0.000000000000113 Root 18 : 3.252149561930196 Change is 0.000000000000018 Root 19 : 3.255018631367856 Change is 0.000000000000065 Root 20 : 3.273130179418984 Change is 0.000000000000095 Root 21 : 3.438756965081087 Change is -0.000000000000015 Root 22 : 3.589299491599018 Change is 0.000000000000047 Root 23 : 3.681235206645609 Change is 0.000000000000103 Root 24 : 3.710340585088303 Change is 0.000000000000021 Root 25 : 3.721139930635863 Change is -0.000000000000244 Root 26 : 3.766371687910490 Change is -0.000000000000057 Root 27 : 3.871945556366431 Change is 0.000000000000033 Root 28 : 4.032223870282024 Change is 0.000000000000108 Root 29 : 4.034585342272836 Change is 0.000000000000088 Root 30 : 4.070860264908556 Change is 0.000000000000093 Root 31 : 4.128345307863556 Change is 0.000000000000038 Root 32 : 4.232456782390765 Change is -0.000000000000002 Root 33 : 4.248704941936788 Change is 0.000000000000067 Root 34 : 4.263755326762291 Change is -0.000000000000032 Root 35 : 4.267283000050503 Change is 0.000000000000011 Root 36 : 4.289231550723566 Change is 0.000000000000023 Root 37 : 4.405490772638718 Change is 0.000000000000004 Root 38 : 4.410872263766203 Change is 0.000000000000025 Root 39 : 4.445526417295385 Change is -0.000000000000046 Root 40 : 4.452597458310245 Change is -0.000000000000066 Root 41 : 4.458655852154970 Change is -0.000000000000091 Root 42 : 4.460080490553165 Change is -0.000000000000042 Root 43 : 4.583445369501566 Change is -0.000000000000020 Root 44 : 4.584109276511190 Change is -0.000000000000015 Root 45 : 4.585808618683011 Change is -0.000000000000022 Root 46 : 4.665285003695288 Change is -0.000000000000048 Root 47 : 4.709828455422393 Change is 0.000000000000039 Root 48 : 4.740061714184822 Change is -0.000000000000082 Root 49 : 4.748756711332944 Change is -0.000000000000023 Root 50 : 4.753079741122010 Change is -0.000000000000002 Root 51 : 4.757651993865346 Change is -0.000000000000036 Root 52 : 4.769405186000158 Change is 0.000000000000001 Root 53 : 4.879728777635822 Change is -0.000000000000128 Root 54 : 4.902335537520507 Change is -0.000000000000005 Root 55 : 4.911685567172724 Change is 0.000000000000006 Root 56 : 4.934773813415193 Change is 0.000000000000023 Root 57 : 4.963679596059976 Change is -0.000000000000001 Root 58 : 5.013685934617010 Change is -0.000000000000063 Root 59 : 5.017720537889076 Change is 0.000000000000005 Root 60 : 5.027910550031681 Change is -0.000000000000029 Root 61 : 5.062451436020202 Change is -0.000000000000029 Root 62 : 5.068581364971952 Change is -0.000000000000037 Root 63 : 5.076537217244697 Change is 0.000000000000013 Root 64 : 5.189708356689452 Change is 0.000000000000008 Root 65 : 5.233433756847160 Change is 0.000000000000010 Root 66 : 5.263467944263364 Change is -0.000000000000059 Root 67 : 5.282734393274476 Change is -0.000000000000004 Root 68 : 5.325664035931344 Change is 0.000000000000005 Root 69 : 5.342385715611960 Change is 0.000000000000023 Root 70 : 5.483523702854567 Change is -0.000000000000042 Root 71 : 5.497186053145054 Change is -0.000000000000046 Root 72 : 5.532203214113689 Change is -0.000000000000082 Root 73 : 5.620806990479203 Change is -0.000000000000023 Root 74 : 5.638023644589130 Change is 0.000000000000048 Root 75 : 5.638830711531522 Change is -0.000000000000006 Root 76 : 5.667133682463907 Change is -0.000000000000012 Root 77 : 5.673955397732477 Change is -0.000000000000020 Root 78 : 5.739325518522401 Change is 0.000000000000003 Root 79 : 5.751893481803641 Change is -0.000000000000005 Root 80 : 5.763152290833778 Change is 0.000000000000011 Root 81 : 5.785709452205915 Change is 0.000000000000008 Root 82 : 5.790985490532925 Change is 0.000000000000024 Root 83 : 5.877650989024546 Change is -0.000000000000005 Root 84 : 5.890179045095351 Change is -0.000000000000039 Root 85 : 5.942656796305897 Change is -0.000000000000021 Root 86 : 5.950936218604168 Change is -0.000000000000035 Root 87 : 6.024200952133990 Change is -0.000000000000074 Root 88 : 6.025133619009483 Change is -0.000000000000091 Root 89 : 6.033354976620728 Change is -0.000000000000075 Root 90 : 6.065643353409689 Change is -0.000000000003797 Root 91 : 6.071852350125948 Change is -0.000000000001043 Root 92 : 6.107183889907819 Change is -0.000000000007041 Root 93 : 6.127041535800736 Change is -0.000000000000032 Root 94 : 6.130417190924172 Change is -0.000000000000026 Root 95 : 6.157081603391648 Change is -0.000000000000012 Root 96 : 6.159465482977103 Change is -0.000000000000117 Root 97 : 6.199331618919514 Change is 0.000000000000014 Root 98 : 6.219584309712368 Change is -0.000000000000058 Root 99 : 6.278337792496274 Change is -0.000000000000093 Root 100 : 6.297193663214781 Change is 0.000000000000001 Iteration 14 Dimension 723 NMult 11827 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001000202005 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.000001013422605 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 not converged, maximum delta is 0.000001000103128 Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001000003168 Root 90 not converged, maximum delta is 0.000001000737598 Root 91 not converged, maximum delta is 0.000001010982402 Root 92 not converged, maximum delta is 0.000001000146159 Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000475992 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036437741 Change is -0.000000000000086 Root 2 : 0.879666641306030 Change is -0.000000000000480 Root 3 : 1.262067395218892 Change is 0.000000000000252 Root 4 : 1.278512338760877 Change is -0.000000000000266 Root 5 : 1.569823465756433 Change is -0.000000000000228 Root 6 : 2.397375241214049 Change is -0.000000000000503 Root 7 : 2.403170648687845 Change is -0.000000000000088 Root 8 : 2.459710147097196 Change is -0.000000000000172 Root 9 : 2.608493175101815 Change is -0.000000000000085 Root 10 : 2.623556267384476 Change is -0.000000000000040 Root 11 : 2.633418801104899 Change is 0.000000000000049 Root 12 : 2.633927845499606 Change is 0.000000000000044 Root 13 : 2.637215966222462 Change is 0.000000000000037 Root 14 : 2.958271941737201 Change is 0.000000000000012 Root 15 : 2.960623557999553 Change is 0.000000000000104 Root 16 : 3.073883791263422 Change is 0.000000000000016 Root 17 : 3.251797783347067 Change is -0.000000000000036 Root 18 : 3.252149561930214 Change is 0.000000000000018 Root 19 : 3.255018631367991 Change is 0.000000000000136 Root 20 : 3.273130179418999 Change is 0.000000000000015 Root 21 : 3.438756965080981 Change is -0.000000000000106 Root 22 : 3.589299491599117 Change is 0.000000000000099 Root 23 : 3.681235206645595 Change is -0.000000000000014 Root 24 : 3.710340585088172 Change is -0.000000000000131 Root 25 : 3.721139930635771 Change is -0.000000000000093 Root 26 : 3.766371687910438 Change is -0.000000000000052 Root 27 : 3.871945556366350 Change is -0.000000000000081 Root 28 : 4.032223870281946 Change is -0.000000000000079 Root 29 : 4.034585342272674 Change is -0.000000000000162 Root 30 : 4.070860264908513 Change is -0.000000000000042 Root 31 : 4.128345307863575 Change is 0.000000000000018 Root 32 : 4.232456782390682 Change is -0.000000000000082 Root 33 : 4.248704941936607 Change is -0.000000000000181 Root 34 : 4.263755326762258 Change is -0.000000000000032 Root 35 : 4.267283000050454 Change is -0.000000000000048 Root 36 : 4.289231550723440 Change is -0.000000000000127 Root 37 : 4.405490772638678 Change is -0.000000000000040 Root 38 : 4.410872263766158 Change is -0.000000000000045 Root 39 : 4.445526417295373 Change is -0.000000000000011 Root 40 : 4.452597458310231 Change is -0.000000000000014 Root 41 : 4.458655852154928 Change is -0.000000000000042 Root 42 : 4.460080490553131 Change is -0.000000000000034 Root 43 : 4.583445369501543 Change is -0.000000000000023 Root 44 : 4.584109276511200 Change is 0.000000000000011 Root 45 : 4.585808618683009 Change is -0.000000000000002 Root 46 : 4.665285003695321 Change is 0.000000000000034 Root 47 : 4.709828455422354 Change is -0.000000000000039 Root 48 : 4.740061714184746 Change is -0.000000000000077 Root 49 : 4.748756711332939 Change is -0.000000000000005 Root 50 : 4.753079741121992 Change is -0.000000000000017 Root 51 : 4.757651993865307 Change is -0.000000000000039 Root 52 : 4.769405186000083 Change is -0.000000000000076 Root 53 : 4.879728777635739 Change is -0.000000000000083 Root 54 : 4.902335537520497 Change is -0.000000000000010 Root 55 : 4.911685567172707 Change is -0.000000000000017 Root 56 : 4.934773813415181 Change is -0.000000000000011 Root 57 : 4.963679596059922 Change is -0.000000000000054 Root 58 : 5.013685934616968 Change is -0.000000000000042 Root 59 : 5.017720537889009 Change is -0.000000000000068 Root 60 : 5.027910550031657 Change is -0.000000000000024 Root 61 : 5.062451436019362 Change is -0.000000000000839 Root 62 : 5.068581364971971 Change is 0.000000000000019 Root 63 : 5.076537217244612 Change is -0.000000000000085 Root 64 : 5.189708356689391 Change is -0.000000000000061 Root 65 : 5.233433756847187 Change is 0.000000000000028 Root 66 : 5.263467944263322 Change is -0.000000000000042 Root 67 : 5.282734393274405 Change is -0.000000000000071 Root 68 : 5.325664035931307 Change is -0.000000000000036 Root 69 : 5.342385715611642 Change is -0.000000000000318 Root 70 : 5.483523702854495 Change is -0.000000000000072 Root 71 : 5.497186053144733 Change is -0.000000000000320 Root 72 : 5.532203214113662 Change is -0.000000000000026 Root 73 : 5.620806990479127 Change is -0.000000000000076 Root 74 : 5.638023644589023 Change is -0.000000000000106 Root 75 : 5.638830711531398 Change is -0.000000000000125 Root 76 : 5.667133682463861 Change is -0.000000000000046 Root 77 : 5.673955397732417 Change is -0.000000000000059 Root 78 : 5.739325518522386 Change is -0.000000000000015 Root 79 : 5.751893481803605 Change is -0.000000000000036 Root 80 : 5.763152290833730 Change is -0.000000000000048 Root 81 : 5.785709452205867 Change is -0.000000000000048 Root 82 : 5.790985490532905 Change is -0.000000000000020 Root 83 : 5.877650989024509 Change is -0.000000000000036 Root 84 : 5.890179045095353 Change is 0.000000000000002 Root 85 : 5.942656796305847 Change is -0.000000000000050 Root 86 : 5.950936218604154 Change is -0.000000000000014 Root 87 : 6.024200952133991 Change is 0.000000000000002 Root 88 : 6.025133619009448 Change is -0.000000000000035 Root 89 : 6.033354976620740 Change is 0.000000000000011 Root 90 : 6.065643353407679 Change is -0.000000000002010 Root 91 : 6.071852350125303 Change is -0.000000000000646 Root 92 : 6.107183889904062 Change is -0.000000000003757 Root 93 : 6.127041535800646 Change is -0.000000000000091 Root 94 : 6.130417190924093 Change is -0.000000000000079 Root 95 : 6.157081603391617 Change is -0.000000000000032 Root 96 : 6.159465482977107 Change is 0.000000000000004 Root 97 : 6.199331618919450 Change is -0.000000000000064 Root 98 : 6.219584309712378 Change is 0.000000000000010 Root 99 : 6.278337792496068 Change is -0.000000000000205 Root 100 : 6.297193663214732 Change is -0.000000000000048 Iteration 15 Dimension 729 NMult 11833 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000036146 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000052014 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000944174 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000006838 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.000001009840988 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000004955 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000676042 Root 91 not converged, maximum delta is 0.000001004461256 Root 92 not converged, maximum delta is 0.000001000039814 Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001000177147 Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438090 Change is 0.000000000000349 Root 2 : 0.879666641306328 Change is 0.000000000000298 Root 3 : 1.262067395218304 Change is -0.000000000000588 Root 4 : 1.278512338760133 Change is -0.000000000000744 Root 5 : 1.569823465757234 Change is 0.000000000000801 Root 6 : 2.397375241213859 Change is -0.000000000000190 Root 7 : 2.403170648688389 Change is 0.000000000000544 Root 8 : 2.459710147097031 Change is -0.000000000000164 Root 9 : 2.608493175101928 Change is 0.000000000000113 Root 10 : 2.623556267384370 Change is -0.000000000000106 Root 11 : 2.633418801104979 Change is 0.000000000000079 Root 12 : 2.633927845499588 Change is -0.000000000000018 Root 13 : 2.637215966222298 Change is -0.000000000000164 Root 14 : 2.958271941737386 Change is 0.000000000000185 Root 15 : 2.960623557999644 Change is 0.000000000000091 Root 16 : 3.073883791263237 Change is -0.000000000000185 Root 17 : 3.251797783347060 Change is -0.000000000000006 Root 18 : 3.252149561930230 Change is 0.000000000000016 Root 19 : 3.255018631367883 Change is -0.000000000000108 Root 20 : 3.273130179419034 Change is 0.000000000000035 Root 21 : 3.438756965081192 Change is 0.000000000000211 Root 22 : 3.589299491599121 Change is 0.000000000000004 Root 23 : 3.681235206645652 Change is 0.000000000000057 Root 24 : 3.710340585088255 Change is 0.000000000000083 Root 25 : 3.721139930635805 Change is 0.000000000000035 Root 26 : 3.766371687910526 Change is 0.000000000000088 Root 27 : 3.871945556366551 Change is 0.000000000000201 Root 28 : 4.032223870281907 Change is -0.000000000000039 Root 29 : 4.034585342272794 Change is 0.000000000000119 Root 30 : 4.070860264908521 Change is 0.000000000000007 Root 31 : 4.128345307863484 Change is -0.000000000000090 Root 32 : 4.232456782390781 Change is 0.000000000000100 Root 33 : 4.248704941936675 Change is 0.000000000000069 Root 34 : 4.263755326762272 Change is 0.000000000000014 Root 35 : 4.267283000050470 Change is 0.000000000000016 Root 36 : 4.289231550723444 Change is 0.000000000000004 Root 37 : 4.405490772638692 Change is 0.000000000000014 Root 38 : 4.410872263766128 Change is -0.000000000000030 Root 39 : 4.445526417295303 Change is -0.000000000000070 Root 40 : 4.452597458310144 Change is -0.000000000000086 Root 41 : 4.458655852154906 Change is -0.000000000000023 Root 42 : 4.460080490553072 Change is -0.000000000000058 Root 43 : 4.583445369501560 Change is 0.000000000000017 Root 44 : 4.584109276511138 Change is -0.000000000000062 Root 45 : 4.585808618682794 Change is -0.000000000000215 Root 46 : 4.665285003695268 Change is -0.000000000000054 Root 47 : 4.709828455422302 Change is -0.000000000000052 Root 48 : 4.740061714184773 Change is 0.000000000000028 Root 49 : 4.748756711332895 Change is -0.000000000000044 Root 50 : 4.753079741122013 Change is 0.000000000000021 Root 51 : 4.757651993865379 Change is 0.000000000000072 Root 52 : 4.769405186000037 Change is -0.000000000000046 Root 53 : 4.879728777635733 Change is -0.000000000000006 Root 54 : 4.902335537520456 Change is -0.000000000000042 Root 55 : 4.911685567172682 Change is -0.000000000000025 Root 56 : 4.934773813415125 Change is -0.000000000000056 Root 57 : 4.963679596059913 Change is -0.000000000000009 Root 58 : 5.013685934617001 Change is 0.000000000000033 Root 59 : 5.017720537888996 Change is -0.000000000000012 Root 60 : 5.027910550031780 Change is 0.000000000000123 Root 61 : 5.062451436019368 Change is 0.000000000000006 Root 62 : 5.068581364971930 Change is -0.000000000000042 Root 63 : 5.076537217244631 Change is 0.000000000000019 Root 64 : 5.189708356689332 Change is -0.000000000000059 Root 65 : 5.233433756847197 Change is 0.000000000000010 Root 66 : 5.263467944263292 Change is -0.000000000000031 Root 67 : 5.282734393274372 Change is -0.000000000000033 Root 68 : 5.325664035931279 Change is -0.000000000000029 Root 69 : 5.342385715611654 Change is 0.000000000000011 Root 70 : 5.483523702854515 Change is 0.000000000000020 Root 71 : 5.497186053144758 Change is 0.000000000000025 Root 72 : 5.532203214113667 Change is 0.000000000000005 Root 73 : 5.620806990479115 Change is -0.000000000000012 Root 74 : 5.638023644589012 Change is -0.000000000000011 Root 75 : 5.638830711531437 Change is 0.000000000000039 Root 76 : 5.667133682463834 Change is -0.000000000000028 Root 77 : 5.673955397732421 Change is 0.000000000000003 Root 78 : 5.739325518522392 Change is 0.000000000000006 Root 79 : 5.751893481803617 Change is 0.000000000000013 Root 80 : 5.763152290833768 Change is 0.000000000000038 Root 81 : 5.785709452205838 Change is -0.000000000000029 Root 82 : 5.790985490532906 Change is 0.000000000000001 Root 83 : 5.877650989024470 Change is -0.000000000000039 Root 84 : 5.890179045095310 Change is -0.000000000000043 Root 85 : 5.942656796305866 Change is 0.000000000000019 Root 86 : 5.950936218604137 Change is -0.000000000000017 Root 87 : 6.024200952133952 Change is -0.000000000000039 Root 88 : 6.025133619009477 Change is 0.000000000000029 Root 89 : 6.033354976620696 Change is -0.000000000000045 Root 90 : 6.065643353406811 Change is -0.000000000000868 Root 91 : 6.071852350124914 Change is -0.000000000000389 Root 92 : 6.107183889903131 Change is -0.000000000000932 Root 93 : 6.127041535800714 Change is 0.000000000000069 Root 94 : 6.130417190921772 Change is -0.000000000002321 Root 95 : 6.157081603391680 Change is 0.000000000000063 Root 96 : 6.159465482977120 Change is 0.000000000000013 Root 97 : 6.199331618919476 Change is 0.000000000000026 Root 98 : 6.219584309712314 Change is -0.000000000000063 Root 99 : 6.278337792495838 Change is -0.000000000000230 Root 100 : 6.297193663214718 Change is -0.000000000000014 Iteration 16 Dimension 737 NMult 11841 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 not converged, maximum delta is 0.000001000062349 Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 not converged, maximum delta is 0.000001000006839 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000122777 Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 not converged, maximum delta is 0.000001000007582 Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000036448 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001000002333 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438291 Change is 0.000000000000201 Root 2 : 0.879666641305820 Change is -0.000000000000508 Root 3 : 1.262067395218813 Change is 0.000000000000509 Root 4 : 1.278512338760575 Change is 0.000000000000442 Root 5 : 1.569823465757251 Change is 0.000000000000017 Root 6 : 2.397375241214482 Change is 0.000000000000623 Root 7 : 2.403170648687381 Change is -0.000000000001008 Root 8 : 2.459710147097135 Change is 0.000000000000103 Root 9 : 2.608493175101788 Change is -0.000000000000140 Root 10 : 2.623556267384306 Change is -0.000000000000064 Root 11 : 2.633418801104926 Change is -0.000000000000052 Root 12 : 2.633927845499723 Change is 0.000000000000134 Root 13 : 2.637215966222278 Change is -0.000000000000021 Root 14 : 2.958271941737000 Change is -0.000000000000386 Root 15 : 2.960623557999599 Change is -0.000000000000045 Root 16 : 3.073883791263365 Change is 0.000000000000128 Root 17 : 3.251797783347148 Change is 0.000000000000088 Root 18 : 3.252149561930110 Change is -0.000000000000120 Root 19 : 3.255018631367887 Change is 0.000000000000004 Root 20 : 3.273130179418797 Change is -0.000000000000238 Root 21 : 3.438756965080669 Change is -0.000000000000523 Root 22 : 3.589299491598962 Change is -0.000000000000159 Root 23 : 3.681235206645493 Change is -0.000000000000159 Root 24 : 3.710340585088196 Change is -0.000000000000060 Root 25 : 3.721139930635733 Change is -0.000000000000073 Root 26 : 3.766371687910462 Change is -0.000000000000063 Root 27 : 3.871945556366366 Change is -0.000000000000185 Root 28 : 4.032223870281959 Change is 0.000000000000052 Root 29 : 4.034585342272730 Change is -0.000000000000064 Root 30 : 4.070860264908534 Change is 0.000000000000014 Root 31 : 4.128345307863248 Change is -0.000000000000236 Root 32 : 4.232456782390647 Change is -0.000000000000134 Root 33 : 4.248704941936642 Change is -0.000000000000033 Root 34 : 4.263755326762252 Change is -0.000000000000020 Root 35 : 4.267283000050413 Change is -0.000000000000057 Root 36 : 4.289231550723482 Change is 0.000000000000039 Root 37 : 4.405490772638606 Change is -0.000000000000086 Root 38 : 4.410872263766140 Change is 0.000000000000012 Root 39 : 4.445526417295334 Change is 0.000000000000031 Root 40 : 4.452597458310183 Change is 0.000000000000038 Root 41 : 4.458655852154925 Change is 0.000000000000019 Root 42 : 4.460080490553026 Change is -0.000000000000046 Root 43 : 4.583445369501566 Change is 0.000000000000006 Root 44 : 4.584109276511200 Change is 0.000000000000063 Root 45 : 4.585808618682775 Change is -0.000000000000019 Root 46 : 4.665285003695281 Change is 0.000000000000014 Root 47 : 4.709828455422271 Change is -0.000000000000030 Root 48 : 4.740061714184774 Change is 0.000000000000001 Root 49 : 4.748756711332899 Change is 0.000000000000005 Root 50 : 4.753079741121932 Change is -0.000000000000081 Root 51 : 4.757651993865275 Change is -0.000000000000103 Root 52 : 4.769405186000045 Change is 0.000000000000008 Root 53 : 4.879728777635737 Change is 0.000000000000005 Root 54 : 4.902335537520499 Change is 0.000000000000044 Root 55 : 4.911685567172738 Change is 0.000000000000056 Root 56 : 4.934773813415144 Change is 0.000000000000018 Root 57 : 4.963679596059924 Change is 0.000000000000011 Root 58 : 5.013685934616951 Change is -0.000000000000051 Root 59 : 5.017720537889013 Change is 0.000000000000017 Root 60 : 5.027910550031648 Change is -0.000000000000131 Root 61 : 5.062451436019339 Change is -0.000000000000029 Root 62 : 5.068581364971904 Change is -0.000000000000026 Root 63 : 5.076537217244651 Change is 0.000000000000020 Root 64 : 5.189708356689389 Change is 0.000000000000057 Root 65 : 5.233433756847107 Change is -0.000000000000090 Root 66 : 5.263467944263271 Change is -0.000000000000021 Root 67 : 5.282734393274390 Change is 0.000000000000018 Root 68 : 5.325664035931266 Change is -0.000000000000014 Root 69 : 5.342385715611669 Change is 0.000000000000016 Root 70 : 5.483523702854504 Change is -0.000000000000011 Root 71 : 5.497186053144708 Change is -0.000000000000050 Root 72 : 5.532203214113674 Change is 0.000000000000007 Root 73 : 5.620806990479018 Change is -0.000000000000097 Root 74 : 5.638023644589151 Change is 0.000000000000138 Root 75 : 5.638830711531409 Change is -0.000000000000027 Root 76 : 5.667133682463277 Change is -0.000000000000557 Root 77 : 5.673955397732378 Change is -0.000000000000042 Root 78 : 5.739325518522372 Change is -0.000000000000020 Root 79 : 5.751893481803661 Change is 0.000000000000044 Root 80 : 5.763152290833731 Change is -0.000000000000037 Root 81 : 5.785709452205753 Change is -0.000000000000085 Root 82 : 5.790985490532830 Change is -0.000000000000076 Root 83 : 5.877650989024434 Change is -0.000000000000036 Root 84 : 5.890179045095273 Change is -0.000000000000036 Root 85 : 5.942656796305781 Change is -0.000000000000085 Root 86 : 5.950936218604145 Change is 0.000000000000008 Root 87 : 6.024200952133921 Change is -0.000000000000030 Root 88 : 6.025133619009508 Change is 0.000000000000031 Root 89 : 6.033354976620643 Change is -0.000000000000053 Root 90 : 6.065643353406331 Change is -0.000000000000480 Root 91 : 6.071852350124703 Change is -0.000000000000210 Root 92 : 6.107183889902963 Change is -0.000000000000168 Root 93 : 6.127041535800656 Change is -0.000000000000058 Root 94 : 6.130417190921710 Change is -0.000000000000062 Root 95 : 6.157081603391491 Change is -0.000000000000190 Root 96 : 6.159465482977089 Change is -0.000000000000031 Root 97 : 6.199331618919325 Change is -0.000000000000151 Root 98 : 6.219584309712305 Change is -0.000000000000009 Root 99 : 6.278337792495726 Change is -0.000000000000113 Root 100 : 6.297193663214688 Change is -0.000000000000030 Iteration 17 Dimension 742 NMult 11846 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.000001000002633 Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000040693 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001002389251 Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438336 Change is 0.000000000000045 Root 2 : 0.879666641306087 Change is 0.000000000000267 Root 3 : 1.262067395218427 Change is -0.000000000000386 Root 4 : 1.278512338760038 Change is -0.000000000000537 Root 5 : 1.569823465756977 Change is -0.000000000000274 Root 6 : 2.397375241214393 Change is -0.000000000000089 Root 7 : 2.403170648687717 Change is 0.000000000000336 Root 8 : 2.459710147097271 Change is 0.000000000000137 Root 9 : 2.608493175101817 Change is 0.000000000000029 Root 10 : 2.623556267384469 Change is 0.000000000000163 Root 11 : 2.633418801104767 Change is -0.000000000000159 Root 12 : 2.633927845499474 Change is -0.000000000000248 Root 13 : 2.637215966222301 Change is 0.000000000000024 Root 14 : 2.958271941736970 Change is -0.000000000000031 Root 15 : 2.960623557999419 Change is -0.000000000000181 Root 16 : 3.073883791263198 Change is -0.000000000000167 Root 17 : 3.251797783346805 Change is -0.000000000000343 Root 18 : 3.252149561930126 Change is 0.000000000000015 Root 19 : 3.255018631367757 Change is -0.000000000000130 Root 20 : 3.273130179418906 Change is 0.000000000000109 Root 21 : 3.438756965080697 Change is 0.000000000000028 Root 22 : 3.589299491599016 Change is 0.000000000000054 Root 23 : 3.681235206645501 Change is 0.000000000000008 Root 24 : 3.710340585088140 Change is -0.000000000000056 Root 25 : 3.721139930635748 Change is 0.000000000000015 Root 26 : 3.766371687910585 Change is 0.000000000000123 Root 27 : 3.871945556366426 Change is 0.000000000000060 Root 28 : 4.032223870281920 Change is -0.000000000000039 Root 29 : 4.034585342272725 Change is -0.000000000000005 Root 30 : 4.070860264908491 Change is -0.000000000000042 Root 31 : 4.128345307863177 Change is -0.000000000000071 Root 32 : 4.232456782390720 Change is 0.000000000000073 Root 33 : 4.248704941936591 Change is -0.000000000000051 Root 34 : 4.263755326762250 Change is -0.000000000000002 Root 35 : 4.267283000050473 Change is 0.000000000000060 Root 36 : 4.289231550723450 Change is -0.000000000000032 Root 37 : 4.405490772638611 Change is 0.000000000000005 Root 38 : 4.410872263766120 Change is -0.000000000000020 Root 39 : 4.445526417295350 Change is 0.000000000000016 Root 40 : 4.452597458310147 Change is -0.000000000000035 Root 41 : 4.458655852154879 Change is -0.000000000000045 Root 42 : 4.460080490553106 Change is 0.000000000000079 Root 43 : 4.583445369501522 Change is -0.000000000000044 Root 44 : 4.584109276511174 Change is -0.000000000000027 Root 45 : 4.585808618682771 Change is -0.000000000000004 Root 46 : 4.665285003695293 Change is 0.000000000000011 Root 47 : 4.709828455422261 Change is -0.000000000000011 Root 48 : 4.740061714184749 Change is -0.000000000000026 Root 49 : 4.748756711332859 Change is -0.000000000000039 Root 50 : 4.753079741121925 Change is -0.000000000000008 Root 51 : 4.757651993865252 Change is -0.000000000000023 Root 52 : 4.769405186000068 Change is 0.000000000000022 Root 53 : 4.879728777635733 Change is -0.000000000000005 Root 54 : 4.902335537520524 Change is 0.000000000000024 Root 55 : 4.911685567172666 Change is -0.000000000000073 Root 56 : 4.934773813414706 Change is -0.000000000000437 Root 57 : 4.963679596059914 Change is -0.000000000000010 Root 58 : 5.013685934616955 Change is 0.000000000000005 Root 59 : 5.017720537889029 Change is 0.000000000000016 Root 60 : 5.027910550031571 Change is -0.000000000000078 Root 61 : 5.062451436019295 Change is -0.000000000000045 Root 62 : 5.068581364971910 Change is 0.000000000000007 Root 63 : 5.076537217244632 Change is -0.000000000000019 Root 64 : 5.189708356689367 Change is -0.000000000000021 Root 65 : 5.233433756847101 Change is -0.000000000000006 Root 66 : 5.263467944263278 Change is 0.000000000000008 Root 67 : 5.282734393274413 Change is 0.000000000000023 Root 68 : 5.325664035930515 Change is -0.000000000000750 Root 69 : 5.342385715611619 Change is -0.000000000000050 Root 70 : 5.483523702854458 Change is -0.000000000000046 Root 71 : 5.497186053144673 Change is -0.000000000000035 Root 72 : 5.532203214113601 Change is -0.000000000000073 Root 73 : 5.620806990478984 Change is -0.000000000000034 Root 74 : 5.638023644589045 Change is -0.000000000000105 Root 75 : 5.638830711531414 Change is 0.000000000000004 Root 76 : 5.667133682463173 Change is -0.000000000000104 Root 77 : 5.673955397732332 Change is -0.000000000000046 Root 78 : 5.739325518522311 Change is -0.000000000000060 Root 79 : 5.751893481803575 Change is -0.000000000000087 Root 80 : 5.763152290833682 Change is -0.000000000000049 Root 81 : 5.785709452205753 Change is 0.000000000000000 Root 82 : 5.790985490532850 Change is 0.000000000000020 Root 83 : 5.877650989024437 Change is 0.000000000000002 Root 84 : 5.890179045095193 Change is -0.000000000000080 Root 85 : 5.942656796305824 Change is 0.000000000000043 Root 86 : 5.950936218604111 Change is -0.000000000000033 Root 87 : 6.024200952133907 Change is -0.000000000000014 Root 88 : 6.025133619009471 Change is -0.000000000000037 Root 89 : 6.033354976620696 Change is 0.000000000000053 Root 90 : 6.065643353406355 Change is 0.000000000000025 Root 91 : 6.071852350124706 Change is 0.000000000000002 Root 92 : 6.107183889902871 Change is -0.000000000000092 Root 93 : 6.127041535800722 Change is 0.000000000000066 Root 94 : 6.130417190920977 Change is -0.000000000000733 Root 95 : 6.157081603391355 Change is -0.000000000000136 Root 96 : 6.159465482977128 Change is 0.000000000000039 Root 97 : 6.199331618919345 Change is 0.000000000000021 Root 98 : 6.219584309712267 Change is -0.000000000000039 Root 99 : 6.278337792495690 Change is -0.000000000000036 Root 100 : 6.297193663214686 Change is -0.000000000000002 Iteration 18 Dimension 744 NMult 11848 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000027082 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438382 Change is 0.000000000000047 Root 2 : 0.879666641306378 Change is 0.000000000000291 Root 3 : 1.262067395218538 Change is 0.000000000000111 Root 4 : 1.278512338760803 Change is 0.000000000000765 Root 5 : 1.569823465756596 Change is -0.000000000000381 Root 6 : 2.397375241213612 Change is -0.000000000000781 Root 7 : 2.403170648687709 Change is -0.000000000000008 Root 8 : 2.459710147097347 Change is 0.000000000000075 Root 9 : 2.608493175101683 Change is -0.000000000000135 Root 10 : 2.623556267384333 Change is -0.000000000000136 Root 11 : 2.633418801104866 Change is 0.000000000000099 Root 12 : 2.633927845499564 Change is 0.000000000000089 Root 13 : 2.637215966222387 Change is 0.000000000000086 Root 14 : 2.958271941736877 Change is -0.000000000000093 Root 15 : 2.960623557999402 Change is -0.000000000000017 Root 16 : 3.073883791263171 Change is -0.000000000000027 Root 17 : 3.251797783346962 Change is 0.000000000000157 Root 18 : 3.252149561930159 Change is 0.000000000000033 Root 19 : 3.255018631367836 Change is 0.000000000000079 Root 20 : 3.273130179418905 Change is 0.000000000000000 Root 21 : 3.438756965080747 Change is 0.000000000000051 Root 22 : 3.589299491598966 Change is -0.000000000000051 Root 23 : 3.681235206645636 Change is 0.000000000000135 Root 24 : 3.710340585088264 Change is 0.000000000000124 Root 25 : 3.721139930635837 Change is 0.000000000000089 Root 26 : 3.766371687910495 Change is -0.000000000000091 Root 27 : 3.871945556366350 Change is -0.000000000000076 Root 28 : 4.032223870281977 Change is 0.000000000000057 Root 29 : 4.034585342272654 Change is -0.000000000000071 Root 30 : 4.070860264908532 Change is 0.000000000000041 Root 31 : 4.128345307863263 Change is 0.000000000000086 Root 32 : 4.232456782390639 Change is -0.000000000000081 Root 33 : 4.248704941936595 Change is 0.000000000000005 Root 34 : 4.263755326762146 Change is -0.000000000000103 Root 35 : 4.267283000050445 Change is -0.000000000000028 Root 36 : 4.289231550723443 Change is -0.000000000000008 Root 37 : 4.405490772638678 Change is 0.000000000000067 Root 38 : 4.410872263766107 Change is -0.000000000000013 Root 39 : 4.445526417295323 Change is -0.000000000000027 Root 40 : 4.452597458310072 Change is -0.000000000000076 Root 41 : 4.458655852154921 Change is 0.000000000000042 Root 42 : 4.460080490553031 Change is -0.000000000000075 Root 43 : 4.583445369501489 Change is -0.000000000000033 Root 44 : 4.584109276511123 Change is -0.000000000000051 Root 45 : 4.585808618682798 Change is 0.000000000000026 Root 46 : 4.665285003694103 Change is -0.000000000001190 Root 47 : 4.709828455422254 Change is -0.000000000000007 Root 48 : 4.740061714184729 Change is -0.000000000000020 Root 49 : 4.748756711332817 Change is -0.000000000000043 Root 50 : 4.753079741121923 Change is -0.000000000000002 Root 51 : 4.757651993865243 Change is -0.000000000000009 Root 52 : 4.769405186000047 Change is -0.000000000000020 Root 53 : 4.879728777635746 Change is 0.000000000000014 Root 54 : 4.902335537520435 Change is -0.000000000000088 Root 55 : 4.911685567172643 Change is -0.000000000000023 Root 56 : 4.934773813414696 Change is -0.000000000000010 Root 57 : 4.963679596059866 Change is -0.000000000000048 Root 58 : 5.013685934616946 Change is -0.000000000000009 Root 59 : 5.017720537888999 Change is -0.000000000000030 Root 60 : 5.027910550031644 Change is 0.000000000000073 Root 61 : 5.062451436019344 Change is 0.000000000000050 Root 62 : 5.068581364971830 Change is -0.000000000000081 Root 63 : 5.076537217244630 Change is -0.000000000000002 Root 64 : 5.189708356689352 Change is -0.000000000000015 Root 65 : 5.233433756847076 Change is -0.000000000000025 Root 66 : 5.263467944263255 Change is -0.000000000000023 Root 67 : 5.282734393274322 Change is -0.000000000000090 Root 68 : 5.325664035930484 Change is -0.000000000000031 Root 69 : 5.342385715611602 Change is -0.000000000000017 Root 70 : 5.483523702854429 Change is -0.000000000000029 Root 71 : 5.497186053144700 Change is 0.000000000000027 Root 72 : 5.532203214113562 Change is -0.000000000000040 Root 73 : 5.620806990478991 Change is 0.000000000000007 Root 74 : 5.638023644588979 Change is -0.000000000000066 Root 75 : 5.638830711531343 Change is -0.000000000000071 Root 76 : 5.667133682463066 Change is -0.000000000000106 Root 77 : 5.673955397732320 Change is -0.000000000000011 Root 78 : 5.739325518521935 Change is -0.000000000000376 Root 79 : 5.751893481803479 Change is -0.000000000000096 Root 80 : 5.763152290833607 Change is -0.000000000000076 Root 81 : 5.785709452205749 Change is -0.000000000000003 Root 82 : 5.790985490532758 Change is -0.000000000000092 Root 83 : 5.877650989024306 Change is -0.000000000000130 Root 84 : 5.890179045095188 Change is -0.000000000000005 Root 85 : 5.942656796305813 Change is -0.000000000000011 Root 86 : 5.950936218604137 Change is 0.000000000000026 Root 87 : 6.024200952133827 Change is -0.000000000000080 Root 88 : 6.025133619009387 Change is -0.000000000000084 Root 89 : 6.033354976620608 Change is -0.000000000000088 Root 90 : 6.065643353406288 Change is -0.000000000000068 Root 91 : 6.071852350124638 Change is -0.000000000000068 Root 92 : 6.107183889902844 Change is -0.000000000000027 Root 93 : 6.127041535800586 Change is -0.000000000000136 Root 94 : 6.130417190921000 Change is 0.000000000000023 Root 95 : 6.157081603391324 Change is -0.000000000000031 Root 96 : 6.159465482976975 Change is -0.000000000000153 Root 97 : 6.199331618919284 Change is -0.000000000000062 Root 98 : 6.219584309712227 Change is -0.000000000000039 Root 99 : 6.278337792495623 Change is -0.000000000000066 Root 100 : 6.297193663214655 Change is -0.000000000000032 Iteration 19 Dimension 745 NMult 11849 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. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.000001000025243 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.864232036438477 Change is 0.000000000000095 Root 2 : 0.879666641305811 Change is -0.000000000000567 Root 3 : 1.262067395218393 Change is -0.000000000000146 Root 4 : 1.278512338760670 Change is -0.000000000000133 Root 5 : 1.569823465757036 Change is 0.000000000000440 Root 6 : 2.397375241213926 Change is 0.000000000000314 Root 7 : 2.403170648688178 Change is 0.000000000000469 Root 8 : 2.459710147097174 Change is -0.000000000000172 Root 9 : 2.608493175101886 Change is 0.000000000000204 Root 10 : 2.623556267384562 Change is 0.000000000000228 Root 11 : 2.633418801104925 Change is 0.000000000000059 Root 12 : 2.633927845499645 Change is 0.000000000000081 Root 13 : 2.637215966222465 Change is 0.000000000000077 Root 14 : 2.958271941736972 Change is 0.000000000000096 Root 15 : 2.960623557999389 Change is -0.000000000000013 Root 16 : 3.073883791263377 Change is 0.000000000000206 Root 17 : 3.251797783347084 Change is 0.000000000000122 Root 18 : 3.252149561930225 Change is 0.000000000000066 Root 19 : 3.255018631367754 Change is -0.000000000000083 Root 20 : 3.273130179418911 Change is 0.000000000000006 Root 21 : 3.438756965080666 Change is -0.000000000000082 Root 22 : 3.589299491599028 Change is 0.000000000000063 Root 23 : 3.681235206645595 Change is -0.000000000000041 Root 24 : 3.710340585088042 Change is -0.000000000000222 Root 25 : 3.721139930635680 Change is -0.000000000000157 Root 26 : 3.766371687910392 Change is -0.000000000000103 Root 27 : 3.871945556366378 Change is 0.000000000000028 Root 28 : 4.032223870281909 Change is -0.000000000000068 Root 29 : 4.034585342272734 Change is 0.000000000000080 Root 30 : 4.070860264908425 Change is -0.000000000000108 Root 31 : 4.128345307863198 Change is -0.000000000000065 Root 32 : 4.232456782390563 Change is -0.000000000000076 Root 33 : 4.248704941936527 Change is -0.000000000000069 Root 34 : 4.263755326762188 Change is 0.000000000000042 Root 35 : 4.267283000050393 Change is -0.000000000000053 Root 36 : 4.289231550723491 Change is 0.000000000000048 Root 37 : 4.405490772638586 Change is -0.000000000000092 Root 38 : 4.410872263766066 Change is -0.000000000000041 Root 39 : 4.445526417295295 Change is -0.000000000000028 Root 40 : 4.452597458310096 Change is 0.000000000000024 Root 41 : 4.458655852154872 Change is -0.000000000000049 Root 42 : 4.460080490553054 Change is 0.000000000000023 Root 43 : 4.583445369501479 Change is -0.000000000000011 Root 44 : 4.584109276511107 Change is -0.000000000000016 Root 45 : 4.585808618682669 Change is -0.000000000000129 Root 46 : 4.665285003694106 Change is 0.000000000000004 Root 47 : 4.709828455422234 Change is -0.000000000000020 Root 48 : 4.740061714184725 Change is -0.000000000000003 Root 49 : 4.748756711332865 Change is 0.000000000000048 Root 50 : 4.753079741121936 Change is 0.000000000000014 Root 51 : 4.757651993865257 Change is 0.000000000000014 Root 52 : 4.769405186000074 Change is 0.000000000000026 Root 53 : 4.879728777635696 Change is -0.000000000000050 Root 54 : 4.902335537520131 Change is -0.000000000000305 Root 55 : 4.911685567172634 Change is -0.000000000000008 Root 56 : 4.934773813414691 Change is -0.000000000000005 Root 57 : 4.963679596059881 Change is 0.000000000000014 Root 58 : 5.013685934616906 Change is -0.000000000000039 Root 59 : 5.017720537888997 Change is -0.000000000000002 Root 60 : 5.027910550031638 Change is -0.000000000000005 Root 61 : 5.062451436019344 Change is 0.000000000000000 Root 62 : 5.068581364971902 Change is 0.000000000000072 Root 63 : 5.076537217244599 Change is -0.000000000000031 Root 64 : 5.189708356689379 Change is 0.000000000000026 Root 65 : 5.233433756847096 Change is 0.000000000000019 Root 66 : 5.263467944263277 Change is 0.000000000000021 Root 67 : 5.282734393274335 Change is 0.000000000000013 Root 68 : 5.325664035930536 Change is 0.000000000000052 Root 69 : 5.342385715611631 Change is 0.000000000000029 Root 70 : 5.483523702854415 Change is -0.000000000000013 Root 71 : 5.497186053144687 Change is -0.000000000000013 Root 72 : 5.532203214113609 Change is 0.000000000000047 Root 73 : 5.620806990478957 Change is -0.000000000000033 Root 74 : 5.638023644588992 Change is 0.000000000000013 Root 75 : 5.638830711531420 Change is 0.000000000000078 Root 76 : 5.667133682463106 Change is 0.000000000000040 Root 77 : 5.673955397732436 Change is 0.000000000000115 Root 78 : 5.739325518521955 Change is 0.000000000000020 Root 79 : 5.751893481803635 Change is 0.000000000000156 Root 80 : 5.763152290833670 Change is 0.000000000000063 Root 81 : 5.785709452205768 Change is 0.000000000000018 Root 82 : 5.790985490532763 Change is 0.000000000000005 Root 83 : 5.877650989024485 Change is 0.000000000000178 Root 84 : 5.890179045095199 Change is 0.000000000000011 Root 85 : 5.942656796305820 Change is 0.000000000000008 Root 86 : 5.950936218604120 Change is -0.000000000000017 Root 87 : 6.024200952134004 Change is 0.000000000000177 Root 88 : 6.025133619009535 Change is 0.000000000000149 Root 89 : 6.033354976620658 Change is 0.000000000000051 Root 90 : 6.065643353406336 Change is 0.000000000000048 Root 91 : 6.071852350124693 Change is 0.000000000000055 Root 92 : 6.107183889902865 Change is 0.000000000000022 Root 93 : 6.127041535800640 Change is 0.000000000000054 Root 94 : 6.130417190921009 Change is 0.000000000000009 Root 95 : 6.157081603391407 Change is 0.000000000000083 Root 96 : 6.159465482977061 Change is 0.000000000000086 Root 97 : 6.199331618919296 Change is 0.000000000000013 Root 98 : 6.219584309712287 Change is 0.000000000000060 Root 99 : 6.278337792495690 Change is 0.000000000000066 Root 100 : 6.297193663214718 Change is 0.000000000000063 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 -0.0088 -0.0001 -0.0021 0.0000 2 -0.0001 0.0079 -0.0025 0.0000 3 -0.0004 -0.0001 0.0119 0.0000 4 0.0001 0.0005 -0.0005 0.0000 5 -0.0010 -0.0001 -0.3017 0.0035 6 0.0013 -0.0008 -0.0041 0.0000 7 0.0010 0.0012 0.0000 0.0000 8 0.0004 -0.0002 0.0001 0.0000 9 0.1351 0.0001 -0.0466 0.0013 10 -0.0008 0.1767 -0.0533 0.0022 11 -0.0011 -0.0258 0.0457 0.0002 12 -0.0192 0.0035 0.0415 0.0001 13 -0.0116 -0.0109 -2.3708 0.3632 14 0.7605 0.0692 -0.0031 0.0423 15 -0.0705 0.7417 -0.0008 0.0403 16 0.0007 -0.0015 1.3342 0.1341 17 0.3240 0.0253 -0.0008 0.0084 18 -0.0319 0.2845 0.0045 0.0065 19 -0.0410 -0.0254 -0.0016 0.0002 20 -0.0076 0.0060 -0.1445 0.0017 21 0.0009 0.0027 -4.8637 1.9929 22 0.0033 -0.1049 -0.0026 0.0010 23 0.7085 0.0056 0.0089 0.0453 24 0.0025 2.2689 0.0181 0.4680 25 -2.8098 0.0037 -0.0289 0.7198 26 0.0004 -1.9280 -0.0152 0.3430 27 0.0104 0.0056 -2.3034 0.5033 28 -0.0200 -0.0001 0.0148 0.0001 29 0.0001 0.0021 -0.0053 0.0000 30 0.0001 0.0387 0.0030 0.0002 31 0.0060 -0.0049 0.0226 0.0001 32 0.0006 -0.0044 -0.0079 0.0000 33 0.0057 0.0036 0.1529 0.0024 34 -1.6370 -0.0191 0.0098 0.2800 35 0.1388 -0.0205 -0.0001 0.0021 36 0.0222 -1.4937 0.0081 0.2345 37 -0.0187 0.0212 -0.0028 0.0001 38 -0.0443 0.0181 0.1372 0.0023 39 4.1621 0.0379 -0.0698 1.8874 40 -0.0493 4.2479 -0.1228 1.9703 41 -0.1641 -0.3209 -1.5516 0.2772 42 0.0251 0.0825 -0.0151 0.0008 43 0.0089 0.1617 -0.0826 0.0037 44 0.2606 -0.0095 -0.1211 0.0093 45 0.0430 0.0139 0.6175 0.0431 46 -0.0020 0.0019 0.4450 0.0226 47 -0.0071 0.0084 0.0800 0.0008 48 -0.1640 -0.0028 -0.0034 0.0031 49 0.0265 0.0364 0.0007 0.0002 50 0.0148 -0.3714 -0.0019 0.0161 51 0.7106 0.0049 0.0012 0.0589 52 -0.0011 -0.7277 0.0016 0.0619 53 -0.0006 0.0013 0.0001 0.0000 54 0.0022 -0.0031 -0.0026 0.0000 55 0.0029 0.0021 -0.3285 0.0130 56 -0.0019 0.0008 0.4314 0.0225 57 -0.0015 -0.0011 0.1611 0.0032 58 0.0108 0.5307 -0.0015 0.0346 59 -0.0152 0.0390 0.0087 0.0002 60 0.5304 -0.0093 -0.0114 0.0347 61 -0.1051 0.0045 0.0959 0.0025 62 0.0190 0.0038 1.3946 0.2416 63 0.0021 0.1594 0.0100 0.0032 64 -0.0036 -0.0018 -2.2533 0.6456 65 0.0000 -0.0018 0.0013 0.0000 66 0.0006 0.0020 0.0891 0.0010 67 -0.0058 -0.0033 0.0028 0.0000 68 1.3772 0.0022 -0.0032 0.2475 69 -0.0028 1.4045 -0.0033 0.2582 70 0.3633 0.0070 -0.0043 0.0177 71 -0.0070 0.3147 -0.0026 0.0133 72 0.0016 0.0005 0.4310 0.0252 73 0.0039 0.0002 0.1343 0.0025 74 -0.2349 -0.0013 0.0021 0.0076 75 0.0034 0.0014 -0.0003 0.0000 76 0.0007 -0.0969 0.0015 0.0013 77 -0.0044 0.0010 -0.0846 0.0010 78 -0.0006 -0.0018 -0.0024 0.0000 79 0.0008 -0.0013 -0.6686 0.0630 80 -0.0018 0.0007 0.0069 0.0000 81 -0.1677 0.0015 -0.0074 0.0040 82 0.0001 0.0657 -0.0056 0.0006 83 0.0003 -0.0041 0.0090 0.0000 84 -0.0038 -0.0040 0.9183 0.1217 85 -0.0017 -0.0463 -0.0004 0.0003 86 -0.0623 0.0013 0.0009 0.0006 87 -0.0038 -0.7015 0.0117 0.0726 88 0.0385 0.0430 0.0925 0.0018 89 0.6878 -0.0082 -0.0198 0.0700 90 -0.0204 -0.0073 -0.5497 0.0450 91 -0.0003 -0.0129 0.0045 0.0000 92 0.0021 0.4908 0.0050 0.0360 93 0.0574 -0.0037 0.5389 0.0441 94 0.5282 0.0006 -0.0592 0.0424 95 -0.0082 -0.0343 0.0009 0.0002 96 -0.0893 0.0006 -0.0014 0.0012 97 0.0005 -0.0944 -0.0012 0.0014 98 -0.0387 -0.0008 -0.0014 0.0002 99 -0.0019 -0.0022 0.2468 0.0094 100 0.0010 0.0521 -0.0001 0.0004 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0334 0.0000 -0.0001 0.0234 2 -0.0001 -0.0209 -0.0001 0.0090 3 0.0000 -0.0001 -0.0019 0.0001 4 0.0000 0.0001 0.0000 0.0000 5 0.0001 0.0000 -0.0126 0.0018 6 -0.0001 0.0001 -0.0046 0.0002 7 -0.0001 -0.0001 -0.0001 0.0000 8 -0.0001 0.0001 0.0000 0.0000 9 -0.0366 -0.0001 0.0041 0.0094 10 0.0000 -0.0300 0.0048 0.0064 11 0.0008 0.0046 -0.0043 0.0003 12 0.0124 -0.0007 -0.0039 0.0012 13 0.0014 0.0011 0.2274 0.3559 14 -0.1375 -0.0129 0.0006 0.1169 15 0.0128 -0.1393 0.0003 0.1199 16 0.0000 0.0002 -0.0452 0.0121 17 -0.0285 -0.0028 0.0000 0.0046 18 0.0029 -0.0320 -0.0003 0.0057 19 0.0035 0.0028 0.0001 0.0001 20 0.0007 -0.0006 0.0088 0.0004 21 0.0001 0.0000 0.2790 0.4106 22 -0.0001 -0.0110 0.0002 0.0006 23 -0.0259 -0.0002 -0.0005 0.0033 24 -0.0001 -0.0887 -0.0012 0.0385 25 0.1134 -0.0002 0.0019 0.0627 26 -0.0001 0.0973 0.0010 0.0456 27 -0.0007 -0.0004 0.1600 0.1199 28 -0.0202 -0.0001 -0.0012 0.0018 29 0.0029 -0.0005 0.0004 0.0000 30 0.0001 -0.0260 -0.0002 0.0030 31 -0.0001 0.0001 -0.0010 0.0000 32 0.0000 0.0008 0.0005 0.0000 33 -0.0002 -0.0001 -0.0087 0.0003 34 0.0600 0.0008 -0.0007 0.0153 35 -0.0049 0.0011 0.0001 0.0001 36 -0.0009 0.0642 -0.0006 0.0174 37 0.0007 -0.0009 0.0003 0.0000 38 0.0017 -0.0007 -0.0137 0.0008 39 -0.1680 -0.0016 0.0082 0.1155 40 0.0021 -0.1896 0.0152 0.1474 41 0.0069 0.0145 0.1990 0.1622 42 -0.0010 -0.0037 0.0019 0.0001 43 -0.0019 -0.0398 0.0113 0.0068 44 -0.0552 0.0023 0.0166 0.0132 45 -0.0108 -0.0046 -0.0847 0.0289 46 0.0001 -0.0001 -0.0453 0.0080 47 0.0001 -0.0004 -0.0058 0.0001 48 0.0227 0.0004 0.0005 0.0020 49 -0.0008 -0.0020 0.0000 0.0000 50 -0.0008 0.0288 0.0003 0.0032 51 -0.0223 -0.0004 -0.0001 0.0019 52 0.0002 0.0210 -0.0003 0.0017 53 0.0000 0.0000 0.0000 0.0000 54 -0.0001 0.0000 0.0003 0.0000 55 -0.0002 -0.0001 0.0894 0.0295 56 0.0000 -0.0001 -0.0383 0.0054 57 0.0001 0.0000 0.0106 0.0004 58 -0.0005 -0.0200 0.0000 0.0015 59 0.0006 -0.0016 -0.0009 0.0000 60 -0.0222 0.0003 0.0010 0.0018 61 -0.0103 0.0000 -0.0092 0.0007 62 0.0001 -0.0003 -0.1307 0.0611 63 0.0002 0.0015 -0.0008 0.0000 64 0.0002 0.0001 0.2554 0.2281 65 0.0000 0.0001 -0.0002 0.0000 66 0.0000 -0.0001 -0.0085 0.0003 67 0.0002 0.0002 -0.0004 0.0000 68 -0.0377 0.0000 0.0003 0.0048 69 0.0002 -0.0531 0.0004 0.0096 70 -0.0590 -0.0011 0.0005 0.0115 71 0.0012 -0.0552 0.0003 0.0101 72 -0.0001 0.0001 -0.0568 0.0106 73 -0.0006 -0.0001 -0.0256 0.0021 74 0.0347 0.0002 -0.0004 0.0039 75 -0.0004 -0.0001 0.0002 0.0000 76 -0.0001 0.0192 -0.0002 0.0012 77 0.0003 0.0001 0.0091 0.0003 78 0.0000 0.0002 0.0002 0.0000 79 -0.0001 0.0001 0.0621 0.0122 80 0.0001 0.0000 -0.0007 0.0000 81 0.0079 0.0000 0.0007 0.0002 82 -0.0001 -0.0024 0.0005 0.0000 83 0.0001 0.0001 -0.0008 0.0000 84 0.0001 0.0002 -0.0766 0.0181 85 0.0004 0.0041 0.0000 0.0001 86 0.0161 0.0000 0.0000 0.0008 87 0.0002 0.0317 -0.0004 0.0030 88 -0.0019 -0.0021 0.0009 0.0000 89 -0.0266 0.0005 0.0014 0.0021 90 0.0005 0.0001 0.0553 0.0091 91 -0.0002 0.0003 -0.0005 0.0000 92 0.0003 -0.0361 -0.0007 0.0039 93 -0.0037 0.0001 -0.0747 0.0165 94 -0.0361 -0.0003 0.0080 0.0040 95 0.0074 0.0726 -0.0001 0.0157 96 0.0782 -0.0068 0.0002 0.0181 97 -0.0002 0.0491 0.0000 0.0071 98 0.0379 0.0002 -0.0001 0.0042 99 -0.0001 0.0000 0.0068 0.0001 100 0.0001 -0.0331 0.0000 0.0031 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.0035 -2.4210 0.0049 2 2.5116 -0.0022 -0.0069 3 0.0035 0.0024 -0.0004 4 0.0024 -0.0032 -0.0242 5 -0.0023 0.0019 0.0000 6 -0.0002 -0.0019 -0.0002 7 0.0011 0.0001 -0.0210 8 -0.0008 -0.0018 0.0114 9 -0.0012 0.4114 -0.0004 10 -0.2831 -0.0006 0.0001 11 0.0567 -0.0025 -0.0003 12 -0.0053 -0.0297 -0.0003 13 0.0018 -0.0003 0.0000 14 0.0998 -1.1126 0.0000 15 1.0713 0.1032 -0.0002 16 -0.0024 0.0026 0.0000 17 0.0115 -0.0889 -0.0005 18 0.1348 0.0094 -0.0005 19 -0.0109 0.0108 -0.0037 20 0.0021 0.0007 -0.0001 21 0.0006 -0.0013 0.0000 22 0.1765 -0.0014 -0.0008 23 0.0025 -0.5770 0.0003 24 1.0591 -0.0013 -0.0002 25 0.0014 1.2391 0.0001 26 -0.7392 -0.0005 0.0008 27 0.0015 -0.0010 0.0000 28 -0.0009 0.3938 0.0046 29 0.0021 -0.0561 0.0362 30 -0.3358 -0.0007 0.0007 31 -0.0025 -0.0031 -0.0001 32 -0.0009 -0.0008 -0.0588 33 -0.0003 -0.0038 -0.0028 34 -0.0068 0.6981 -0.0003 35 -0.0060 -0.0601 -0.0153 36 -0.4828 -0.0089 -0.0014 37 0.0081 0.0088 -0.2622 38 0.0072 0.0202 -0.0059 39 0.0167 -1.9208 -0.0008 40 1.7887 0.0222 0.0003 41 -0.1363 0.0774 -0.0001 42 0.0346 -0.0114 0.0033 43 -0.0298 0.0043 -0.0008 44 0.0010 0.1073 0.0009 45 -0.0049 0.0249 0.0000 46 0.0011 0.0007 0.0000 47 0.0031 0.0033 0.0002 48 -0.0016 0.0982 -0.0002 49 0.0137 -0.0097 0.0162 50 -0.1574 -0.0062 0.0011 51 0.0021 -0.2577 -0.0007 52 -0.2213 0.0006 0.0004 53 0.0004 0.0001 -0.0182 54 -0.0003 0.0000 0.1054 55 -0.0001 -0.0001 -0.0001 56 0.0009 0.0017 0.0007 57 -0.0020 0.0021 0.0000 58 0.2217 -0.0045 -0.0012 59 0.0152 0.0078 0.0195 60 -0.0039 -0.2123 0.0004 61 0.0029 0.1714 -0.0003 62 -0.0001 -0.0158 -0.0001 63 0.1507 -0.0037 -0.0001 64 -0.0023 0.0034 0.0000 65 -0.0003 0.0000 0.0211 66 0.0005 -0.0003 0.0001 67 -0.0006 0.0010 -0.0073 68 0.0004 -0.2291 0.0001 69 0.2125 0.0003 0.0001 70 0.0067 -0.2973 0.0001 71 0.3372 0.0062 0.0000 72 0.0005 -0.0034 0.0000 73 0.0000 0.0031 0.0001 74 0.0005 -0.1195 0.0001 75 0.0006 0.0006 0.0119 76 0.0486 0.0003 -0.0001 77 0.0005 0.0006 0.0001 78 -0.0017 0.0002 0.0280 79 -0.0003 -0.0007 -0.0006 80 -0.0001 0.0001 -0.0338 81 0.0001 -0.0249 0.0005 82 -0.0156 0.0002 0.0001 83 -0.0001 0.0007 -0.0080 84 -0.0014 0.0011 0.0000 85 0.1342 -0.0041 -0.0007 86 -0.0035 -0.1480 0.0007 87 -0.1191 0.0005 -0.0001 88 0.0089 -0.0036 0.0000 89 -0.0023 -0.0885 0.0000 90 -0.0015 0.0033 0.0000 91 -0.0014 -0.0001 0.0009 92 0.1453 0.0012 -0.0004 93 0.0004 -0.0180 0.0000 94 0.0018 -0.1840 0.0000 95 -0.3906 0.0385 -0.0001 96 0.0372 0.4070 0.0002 97 -0.4120 -0.0013 0.0003 98 -0.0012 0.1077 -0.0008 99 -0.0005 0.0004 0.0000 100 0.1824 0.0014 -0.0029 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0001 0.0001 0.0000 1.3918 2 -0.0002 0.0000 0.0000 -1.1163 3 0.0000 0.0000 0.0000 0.0032 4 0.0000 0.0000 0.0000 -0.0005 5 0.0000 0.0000 0.0000 -0.0019 6 0.0000 0.0000 0.0000 0.0021 7 0.0000 0.0000 0.0000 0.0038 8 0.0000 0.0000 0.0000 -0.0015 9 0.0000 -0.0001 0.0000 -0.0454 10 0.0000 0.0000 0.0000 0.0540 11 0.0000 0.0000 0.0000 0.0787 12 -0.0001 0.0000 0.0000 -0.1068 13 0.0000 0.0000 0.0000 -0.0055 14 -0.0137 0.0144 0.0000 1.4899 15 0.0137 -0.0144 0.0000 -1.4743 16 0.0000 0.0000 0.0000 0.0008 17 -0.0003 0.0002 0.0000 -0.1598 18 0.0004 -0.0003 0.0000 0.1754 19 0.0000 0.0000 0.0000 -0.0159 20 0.0000 0.0000 0.0000 0.0010 21 0.0000 0.0000 0.0000 0.0052 22 0.0000 0.0000 0.0000 -0.0001 23 -0.0001 0.0001 0.0000 0.1171 24 -0.0001 0.0001 0.0000 0.0091 25 0.0002 -0.0003 0.0000 -0.2029 26 0.0001 -0.0001 0.0000 0.0170 27 0.0000 0.0000 0.0000 -0.0055 28 0.0000 0.0000 0.0000 -0.0241 29 0.0000 0.0000 0.0000 0.0767 30 0.0000 0.0000 0.0000 -0.0015 31 0.0000 0.0000 0.0000 0.0002 32 0.0000 0.0000 0.0000 -0.0438 33 0.0000 0.0000 0.0000 0.0370 34 -0.0004 0.0006 0.0000 0.2194 35 0.0000 -0.0001 0.0000 -0.0592 36 0.0004 -0.0006 0.0000 -0.2056 37 0.0000 0.0000 -0.0001 -0.1080 38 0.0000 0.0000 0.0001 0.1132 39 -0.0028 0.0031 0.0000 0.4474 40 0.0038 -0.0042 0.0000 -0.6194 41 -0.0009 0.0011 0.0000 0.2412 42 0.0000 0.0000 0.0000 0.0207 43 0.0001 -0.0002 0.0000 -0.1687 44 -0.0001 0.0002 0.0000 0.2810 45 0.0001 -0.0001 0.0000 -0.0903 46 0.0000 0.0000 0.0000 -0.0022 47 0.0000 0.0000 0.0000 -0.0028 48 0.0000 0.0000 0.0000 0.0034 49 0.0000 0.0000 0.0000 0.0117 50 0.0001 -0.0002 0.0000 -0.0703 51 0.0000 0.0001 0.0000 0.0754 52 0.0000 0.0000 0.0000 -0.0317 53 0.0000 0.0000 0.0000 0.0006 54 0.0000 0.0000 0.0000 0.0404 55 0.0000 0.0000 0.0000 -0.0119 56 0.0000 0.0000 0.0000 -0.0329 57 0.0000 0.0000 0.0000 -0.0007 58 -0.0001 0.0001 0.0000 -0.0134 59 0.0000 0.0000 0.0000 -0.0272 60 0.0001 -0.0001 0.0000 0.0234 61 0.0000 0.0000 0.0000 -0.0441 62 0.0000 0.0000 0.0000 0.0213 63 0.0000 0.0000 0.0000 0.0299 64 0.0000 0.0000 0.0000 0.0128 65 0.0000 0.0000 0.0000 -0.0044 66 0.0000 0.0000 0.0000 -0.0009 67 0.0000 0.0000 0.0000 0.0032 68 0.0000 0.0000 0.0000 -0.0147 69 0.0000 0.0000 0.0000 0.0238 70 -0.0004 0.0003 0.0000 -0.0652 71 0.0004 -0.0003 0.0000 0.0639 72 0.0000 0.0000 0.0000 -0.0015 73 0.0000 0.0000 0.0000 -0.0041 74 0.0000 0.0000 0.0000 -0.0087 75 0.0000 0.0000 0.0000 0.0017 76 0.0000 0.0000 0.0000 0.0006 77 0.0000 0.0000 0.0000 0.0008 78 0.0000 0.0000 0.0000 0.0071 79 0.0000 0.0000 0.0000 -0.0396 80 0.0000 0.0000 0.0000 0.0252 81 0.0000 0.0000 0.0000 0.0015 82 0.0000 0.0000 0.0000 0.0007 83 0.0000 0.0000 0.0000 0.0068 84 0.0000 0.0000 0.0000 -0.0016 85 0.0001 0.0000 0.0000 0.0408 86 -0.0001 0.0000 0.0000 -0.0625 87 0.0000 0.0000 0.0000 -0.0108 88 0.0000 0.0000 0.0000 -0.0100 89 0.0001 0.0000 0.0000 0.0156 90 0.0000 0.0000 0.0000 0.0010 91 0.0000 0.0000 0.0000 -0.0002 92 0.0000 0.0000 0.0000 0.0009 93 0.0000 0.0000 0.0000 -0.0039 94 -0.0001 0.0000 0.0000 -0.0157 95 -0.0029 0.0028 0.0000 -0.1047 96 0.0029 -0.0028 0.0000 0.1336 97 0.0001 -0.0001 0.0000 0.0271 98 0.0000 0.0000 0.0000 -0.0218 99 0.0000 0.0000 0.0000 0.0000 100 0.0000 0.0000 0.0000 -0.0339 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0001 0.0000 -0.0369 2 -0.0002 0.0000 0.0000 0.0399 3 0.0000 0.0000 0.0000 0.0015 4 0.0000 0.0000 0.0000 -0.0023 5 0.0000 0.0000 0.0000 0.0014 6 0.0000 0.0000 0.0000 -0.0005 7 0.0000 0.0000 0.0000 -0.0005 8 0.0000 0.0000 0.0000 -0.0003 9 -0.0002 0.0000 0.0000 0.0235 10 0.0002 -0.0001 0.0000 -0.0284 11 -0.0001 0.0001 0.0000 0.0030 12 0.0001 -0.0001 0.0000 0.0036 13 0.0000 0.0000 0.0000 -0.0067 14 0.0759 -0.0770 0.0000 0.2480 15 -0.0755 0.0765 0.0000 -0.2362 16 0.0000 0.0000 0.0000 0.0007 17 0.0037 -0.0023 0.0000 -0.3458 18 -0.0043 0.0027 0.0000 0.3851 19 0.0004 -0.0003 0.0000 -0.0413 20 0.0000 0.0000 0.0000 0.0010 21 0.0000 0.0000 0.0000 0.0117 22 0.0006 0.0001 0.0000 -0.1728 23 0.0018 -0.0033 0.0000 0.3467 24 0.0027 -0.0029 0.0000 0.0437 25 -0.0039 0.0046 0.0000 -0.1683 26 -0.0003 0.0010 0.0000 -0.1631 27 0.0000 0.0000 0.0000 -0.0114 28 0.0000 0.0000 0.0001 -0.0088 29 0.0000 -0.0001 -0.0002 0.0733 30 0.0000 0.0000 0.0000 0.0129 31 0.0000 0.0000 0.0000 0.0003 32 0.0000 0.0000 0.0005 -0.1104 33 0.0000 0.0000 -0.0004 0.1030 34 0.0112 -0.0134 0.0000 0.5195 35 -0.0008 0.0012 0.0000 -0.0937 36 -0.0107 0.0132 0.0000 -0.5918 37 -0.0002 0.0002 0.0007 -0.1813 38 -0.0003 0.0004 -0.0008 0.1782 39 0.0694 -0.0729 0.0001 0.8081 40 -0.0881 0.0941 0.0000 -1.3989 41 0.0224 -0.0248 0.0001 0.5642 42 0.0009 -0.0009 -0.0001 0.0288 43 -0.0003 0.0007 0.0001 -0.1144 44 0.0003 -0.0010 -0.0001 0.2017 45 -0.0002 0.0003 0.0000 -0.0386 46 0.0000 0.0000 0.0000 -0.0037 47 0.0000 0.0000 0.0000 -0.0046 48 0.0003 -0.0003 0.0000 0.0010 49 0.0004 -0.0004 0.0000 -0.0051 50 -0.0023 0.0023 0.0000 0.0110 51 0.0015 -0.0013 0.0000 -0.0609 52 0.0002 -0.0004 0.0000 0.0385 53 0.0000 0.0000 0.0000 0.0005 54 0.0000 0.0000 -0.0003 0.0639 55 0.0000 0.0000 0.0000 -0.0078 56 0.0000 0.0000 0.0003 -0.0666 57 0.0000 0.0000 0.0000 0.0014 58 0.0024 -0.0024 0.0000 0.0057 59 -0.0002 0.0003 0.0002 -0.0574 60 -0.0021 0.0020 0.0000 0.0224 61 -0.0003 0.0008 0.0000 -0.1028 62 0.0000 -0.0001 -0.0001 0.0437 63 0.0003 -0.0006 0.0000 0.0639 64 0.0000 0.0000 -0.0001 0.0213 65 0.0000 0.0000 0.0000 -0.0067 66 0.0000 0.0000 0.0000 -0.0019 67 0.0000 0.0000 0.0000 0.0049 68 0.0005 -0.0005 0.0000 -0.0047 69 -0.0006 0.0004 0.0000 0.0413 70 0.0024 -0.0021 0.0000 -0.0878 71 -0.0024 0.0019 0.0000 0.0973 72 0.0000 0.0000 0.0000 -0.0012 73 0.0000 0.0000 0.0000 -0.0044 74 -0.0001 0.0002 0.0000 -0.0082 75 0.0000 0.0000 0.0000 0.0003 76 0.0000 0.0000 0.0000 -0.0013 77 0.0000 0.0000 0.0000 0.0015 78 0.0000 0.0000 -0.0001 0.0159 79 0.0000 0.0000 0.0004 -0.0901 80 0.0000 0.0000 -0.0002 0.0551 81 0.0000 0.0000 0.0000 0.0147 82 0.0000 0.0000 0.0000 -0.0027 83 0.0000 0.0000 -0.0001 0.0178 84 0.0000 0.0000 0.0000 -0.0045 85 -0.0002 0.0002 0.0000 0.0101 86 0.0002 -0.0002 0.0000 -0.0048 87 0.0005 -0.0003 0.0000 -0.0263 88 0.0003 -0.0002 0.0000 -0.0456 89 -0.0016 0.0007 0.0000 0.2012 90 0.0000 0.0000 0.0000 0.0014 91 0.0000 0.0000 0.0000 -0.0013 92 0.0003 0.0006 0.0000 -0.2050 93 0.0000 0.0001 0.0000 -0.0215 94 0.0009 -0.0001 0.0000 -0.1942 95 0.0032 -0.0013 0.0000 -0.4433 96 -0.0033 0.0003 0.0000 0.7221 97 -0.0002 0.0001 0.0000 0.0163 98 0.0000 -0.0001 0.0000 0.0102 99 0.0000 0.0000 0.0000 0.0010 100 0.0002 0.0001 0.0000 -0.0620 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0003 0.0000 0.0000 -0.0002 2 0.0000 -0.0002 0.0000 0.0001 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0038 -0.0025 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 -0.0049 0.0000 -0.0002 0.0034 10 0.0000 -0.0053 -0.0003 0.0037 11 0.0000 -0.0001 -0.0002 0.0002 12 -0.0002 0.0000 -0.0002 0.0003 13 0.0000 0.0000 -0.5392 0.3595 14 -0.1045 -0.0009 0.0000 0.0703 15 -0.0009 -0.1033 0.0000 0.0695 16 0.0000 0.0000 -0.0603 0.0402 17 -0.0092 -0.0001 0.0000 0.0062 18 -0.0001 -0.0091 0.0000 0.0061 19 -0.0001 -0.0001 0.0000 0.0001 20 0.0000 0.0000 -0.0013 0.0009 21 0.0000 0.0000 -1.3569 0.9046 22 0.0000 0.0012 0.0000 -0.0008 23 -0.0184 0.0000 0.0000 0.0123 24 0.0000 -0.2012 0.0000 0.1342 25 -0.3185 0.0000 -0.0001 0.2124 26 0.0000 -0.1876 0.0000 0.1250 27 0.0000 0.0000 -0.3685 0.2457 28 0.0004 0.0000 0.0000 -0.0003 29 0.0000 0.0000 0.0000 0.0000 30 0.0000 -0.0010 0.0000 0.0007 31 0.0000 0.0000 0.0000 0.0000 32 0.0000 0.0000 0.0000 0.0000 33 0.0000 0.0000 -0.0013 0.0009 34 -0.0981 0.0000 0.0000 0.0654 35 -0.0007 0.0000 0.0000 0.0005 36 0.0000 -0.0958 0.0000 0.0639 37 0.0000 0.0000 0.0000 0.0000 38 -0.0001 0.0000 -0.0019 0.0013 39 -0.6993 -0.0001 -0.0006 0.4666 40 -0.0001 -0.8052 -0.0019 0.5381 41 -0.0011 -0.0047 -0.3088 0.2098 42 0.0000 -0.0003 0.0000 0.0002 43 0.0000 -0.0064 -0.0009 0.0049 44 -0.0144 0.0000 -0.0020 0.0109 45 -0.0005 -0.0001 -0.0523 0.0352 46 0.0000 0.0000 -0.0202 0.0134 47 0.0000 0.0000 -0.0005 0.0003 48 -0.0037 0.0000 0.0000 0.0025 49 0.0000 -0.0001 0.0000 0.0001 50 0.0000 -0.0107 0.0000 0.0071 51 -0.0158 0.0000 0.0000 0.0106 52 0.0000 -0.0153 0.0000 0.0102 53 0.0000 0.0000 0.0000 0.0000 54 0.0000 0.0000 0.0000 0.0000 55 0.0000 0.0000 -0.0294 0.0196 56 0.0000 0.0000 -0.0165 0.0110 57 0.0000 0.0000 0.0017 -0.0011 58 0.0000 -0.0106 0.0000 0.0071 59 0.0000 -0.0001 0.0000 0.0001 60 -0.0118 0.0000 0.0000 0.0079 61 0.0011 0.0000 -0.0009 -0.0001 62 0.0000 0.0000 -0.1822 0.1215 63 0.0000 0.0002 0.0000 -0.0002 64 0.0000 0.0000 -0.5755 0.3837 65 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 -0.0008 0.0005 67 0.0000 0.0000 0.0000 0.0000 68 -0.0519 0.0000 0.0000 0.0346 69 0.0000 -0.0746 0.0000 0.0497 70 -0.0214 0.0000 0.0000 0.0143 71 0.0000 -0.0174 0.0000 0.0116 72 0.0000 0.0000 -0.0245 0.0163 73 0.0000 0.0000 -0.0034 0.0023 74 -0.0081 0.0000 0.0000 0.0054 75 0.0000 0.0000 0.0000 0.0000 76 0.0000 -0.0019 0.0000 0.0012 77 0.0000 0.0000 -0.0008 0.0005 78 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 -0.0415 0.0277 80 0.0000 0.0000 0.0000 0.0000 81 -0.0013 0.0000 0.0000 0.0009 82 0.0000 -0.0002 0.0000 0.0001 83 0.0000 0.0000 0.0000 0.0000 84 0.0000 0.0000 -0.0703 0.0469 85 0.0000 -0.0002 0.0000 0.0001 86 -0.0010 0.0000 0.0000 0.0007 87 0.0000 -0.0222 0.0000 0.0148 88 -0.0001 -0.0001 0.0001 0.0001 89 -0.0183 0.0000 0.0000 0.0122 90 0.0000 0.0000 -0.0304 0.0203 91 0.0000 0.0000 0.0000 0.0000 92 0.0000 -0.0177 0.0000 0.0118 93 -0.0002 0.0000 -0.0402 0.0270 94 -0.0191 0.0000 -0.0005 0.0130 95 -0.0001 -0.0025 0.0000 0.0017 96 -0.0070 0.0000 0.0000 0.0047 97 0.0000 -0.0046 0.0000 0.0031 98 -0.0015 0.0000 0.0000 0.0010 99 0.0000 0.0000 0.0017 -0.0011 100 0.0000 -0.0017 0.0000 0.0011 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8642 eV 1434.62 nm f=0.0000 116 ->117 0.68560 116 ->135 -0.10466 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -1695.63877362 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 0.8797 eV 1409.45 nm f=0.0000 116 ->118 0.68584 116 ->136 -0.10625 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.2621 eV 982.39 nm f=0.0000 116 ->120 0.68846 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 1.2785 eV 969.75 nm f=0.0000 116 ->119 0.68719 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 1.5698 eV 789.80 nm f=0.0035 116 ->121 0.68499 116 ->147 -0.12483 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.3974 eV 517.17 nm f=0.0000 114 ->118 -0.46129 115 ->117 0.49102 116 ->130 -0.12898 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.4032 eV 515.92 nm f=0.0000 114 ->117 0.50646 115 ->118 0.44541 116 ->127 -0.11746 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.4597 eV 504.06 nm f=0.0000 114 ->117 -0.45707 115 ->118 0.51731 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.6085 eV 475.31 nm f=0.0013 113 ->117 -0.16955 114 ->119 -0.13457 115 ->120 0.31658 115 ->121 0.13113 116 ->123 0.52249 116 ->128 0.19714 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.6236 eV 472.58 nm f=0.0022 113 ->118 -0.16951 114 ->120 -0.12968 114 ->121 0.13744 115 ->119 -0.32148 116 ->124 0.51233 116 ->126 0.12767 116 ->129 0.17326 Excited state symmetry could not be determined. Excited State 11: Singlet-?Sym 2.6334 eV 470.81 nm f=0.0002 114 ->120 0.51548 115 ->119 -0.41945 Excited state symmetry could not be determined. Excited State 12: Singlet-?Sym 2.6339 eV 470.72 nm f=0.0001 114 ->119 0.50188 115 ->120 0.43431 116 ->123 -0.10697 Excited state symmetry could not be determined. Excited State 13: Singlet-?Sym 2.6372 eV 470.13 nm f=0.3632 114 ->118 -0.19000 115 ->117 -0.15419 116 ->122 0.63471 Excited state symmetry could not be determined. Excited State 14: Singlet-?Sym 2.9583 eV 419.11 nm f=0.0423 114 ->119 0.26338 115 ->120 -0.23069 115 ->121 0.53108 115 ->147 -0.10424 116 ->123 0.16568 116 ->128 -0.15447 Excited state symmetry could not be determined. Excited State 15: Singlet-?Sym 2.9606 eV 418.78 nm f=0.0403 114 ->120 0.25431 114 ->121 0.51285 114 ->147 -0.10311 115 ->119 0.25654 116 ->124 0.19021 116 ->129 -0.14687 Excited state symmetry could not be determined. Excited State 16: Singlet-?Sym 3.0739 eV 403.35 nm f=0.1341 113 ->121 -0.11968 114 ->118 -0.28749 115 ->117 -0.27376 116 ->122 -0.10731 116 ->125 0.51592 116 ->131 0.14202 Excited state symmetry could not be determined. Excited State 17: Singlet-?Sym 3.2518 eV 381.28 nm f=0.0084 113 ->117 -0.14874 115 ->121 0.32715 116 ->123 -0.36938 116 ->127 0.13065 116 ->128 0.41810 Excited state symmetry could not be determined. Excited State 18: Singlet-?Sym 3.2521 eV 381.24 nm f=0.0065 113 ->118 -0.13681 114 ->121 0.34398 116 ->124 -0.37748 116 ->126 0.22624 116 ->129 0.35603 Excited state symmetry could not be determined. Excited State 19: Singlet-?Sym 3.2550 eV 380.90 nm f=0.0002 113 ->119 -0.25255 116 ->127 0.57241 116 ->128 -0.12484 116 ->134 0.14587 116 ->140 0.10792 116 ->158 0.12416 Excited state symmetry could not be determined. Excited State 20: Singlet-?Sym 3.2731 eV 378.79 nm f=0.0017 113 ->120 0.27420 115 ->117 0.10724 116 ->130 0.59719 116 ->159 -0.11871 Excited state symmetry could not be determined. Excited State 21: Singlet-?Sym 3.4388 eV 360.55 nm f=1.9929 114 ->118 0.33479 115 ->117 0.31851 116 ->122 0.20085 116 ->125 0.42346 116 ->131 -0.10200 Excited state symmetry could not be determined. Excited State 22: Singlet-?Sym 3.5893 eV 345.43 nm f=0.0010 113 ->126 -0.10204 116 ->126 0.52848 116 ->129 -0.27699 116 ->133 0.31292 Excited state symmetry could not be determined. Excited State 23: Singlet-?Sym 3.6812 eV 336.80 nm f=0.0453 114 ->119 -0.10761 116 ->132 0.66000 Excited state symmetry could not be determined. Excited State 24: Singlet-?Sym 3.7103 eV 334.16 nm f=0.4680 113 ->118 -0.26727 114 ->120 -0.13021 114 ->121 0.14793 115 ->119 -0.19393 116 ->124 -0.12371 116 ->126 -0.30381 116 ->129 -0.24896 116 ->133 0.38543 Excited state symmetry could not be determined. Excited State 25: Singlet-?Sym 3.7211 eV 333.19 nm f=0.7198 113 ->117 0.34304 113 ->135 -0.10219 114 ->119 0.18029 115 ->120 -0.20868 115 ->121 -0.16527 116 ->123 0.15295 116 ->128 0.44945 116 ->132 0.14677 Excited state symmetry could not be determined. Excited State 26: Singlet-?Sym 3.7664 eV 329.19 nm f=0.3430 113 ->118 0.21566 114 ->120 0.14913 114 ->121 -0.10169 116 ->126 -0.11609 116 ->129 0.38381 116 ->133 0.46035 Excited state symmetry could not be determined. Excited State 27: Singlet-?Sym 3.8719 eV 320.21 nm f=0.5033 114 ->118 0.10581 115 ->117 0.10425 116 ->122 0.11711 116 ->131 0.62872 Excited state symmetry could not be determined. Excited State 28: Singlet-?Sym 4.0322 eV 307.48 nm f=0.0001 115 ->122 -0.14363 116 ->135 0.64794 Excited state symmetry could not be determined. Excited State 29: Singlet-?Sym 4.0346 eV 307.30 nm f=0.0000 113 ->119 0.48608 113 ->127 -0.12412 116 ->127 0.30262 116 ->134 -0.21151 116 ->140 -0.24954 Excited state symmetry could not be determined. Excited State 30: Singlet-?Sym 4.0709 eV 304.57 nm f=0.0002 114 ->122 -0.16938 116 ->136 0.64905 Excited state symmetry could not be determined. Excited State 31: Singlet-?Sym 4.1283 eV 300.32 nm f=0.0001 113 ->120 0.55741 113 ->137 -0.11102 114 ->124 0.12577 115 ->123 -0.13522 116 ->130 -0.26796 116 ->137 -0.21911 Excited state symmetry could not be determined. Excited State 32: Singlet-?Sym 4.2325 eV 292.94 nm f=0.0000 113 ->119 0.18865 113 ->134 -0.10059 114 ->123 -0.16807 115 ->124 -0.17044 116 ->134 0.59964 Excited state symmetry could not be determined. Excited State 33: Singlet-?Sym 4.2487 eV 291.82 nm f=0.0024 113 ->120 0.25539 114 ->124 -0.32121 115 ->123 0.36354 116 ->130 -0.11781 116 ->137 0.37664 Excited state symmetry could not be determined. Excited State 34: Singlet-?Sym 4.2638 eV 290.79 nm f=0.2800 113 ->117 -0.20088 115 ->122 0.60805 116 ->135 0.11652 Excited state symmetry could not be determined. Excited State 35: Singlet-?Sym 4.2673 eV 290.55 nm f=0.0021 113 ->119 0.28793 114 ->123 0.38019 115 ->124 0.36418 116 ->134 0.17086 116 ->140 0.25832 Excited state symmetry could not be determined. Excited State 36: Singlet-?Sym 4.2892 eV 289.06 nm f=0.2345 113 ->118 -0.17746 114 ->122 0.61371 116 ->136 0.14417 Excited state symmetry could not be determined. Excited State 37: Singlet-?Sym 4.4055 eV 281.43 nm f=0.0001 114 ->123 0.47250 114 ->128 0.10985 115 ->124 -0.47466 Excited state symmetry could not be determined. Excited State 38: Singlet-?Sym 4.4109 eV 281.09 nm f=0.0023 114 ->124 0.26421 114 ->129 0.11549 115 ->123 -0.31724 115 ->128 -0.17162 116 ->137 0.47555 116 ->142 -0.10809 Excited state symmetry could not be determined. Excited State 39: Singlet-?Sym 4.4455 eV 278.90 nm f=1.8874 113 ->117 0.46914 114 ->119 -0.24017 115 ->120 0.23506 115 ->121 0.14199 115 ->122 0.23617 116 ->149 -0.10143 Excited state symmetry could not be determined. Excited State 40: Singlet-?Sym 4.4526 eV 278.45 nm f=1.9703 113 ->118 0.48135 114 ->120 -0.23102 114 ->121 0.14805 114 ->122 0.20705 115 ->119 -0.23846 115 ->127 -0.10671 Excited state symmetry could not be determined. Excited State 41: Singlet-?Sym 4.4587 eV 278.08 nm f=0.2772 113 ->121 0.62526 113 ->147 -0.12314 114 ->124 0.11093 116 ->122 -0.10405 116 ->131 0.11325 Excited state symmetry could not be determined. Excited State 42: Singlet-?Sym 4.4601 eV 277.99 nm f=0.0008 113 ->119 0.17463 114 ->123 -0.20587 114 ->128 -0.16848 115 ->124 -0.22196 115 ->129 -0.15061 116 ->140 0.52435 116 ->145 -0.11172 Excited state symmetry could not be determined. Excited State 43: Singlet-?Sym 4.5834 eV 270.50 nm f=0.0037 113 ->129 -0.10858 114 ->125 -0.13742 116 ->138 0.65210 Excited state symmetry could not be determined. Excited State 44: Singlet-?Sym 4.5841 eV 270.47 nm f=0.0093 113 ->128 -0.11316 115 ->125 -0.14482 116 ->139 0.63925 Excited state symmetry could not be determined. Excited State 45: Singlet-?Sym 4.5858 eV 270.36 nm f=0.0431 113 ->121 -0.11366 114 ->124 0.30689 114 ->126 0.13135 114 ->129 0.22080 115 ->123 0.24957 115 ->128 0.24906 116 ->139 0.13104 116 ->142 -0.10400 116 ->146 0.21503 116 ->147 -0.25616 Excited state symmetry could not be determined. Excited State 46: Singlet-?Sym 4.6653 eV 265.76 nm f=0.0226 114 ->124 0.34506 114 ->129 -0.16130 115 ->123 0.28671 116 ->125 -0.10791 116 ->131 0.13667 116 ->142 0.16676 116 ->146 -0.13785 116 ->147 0.39411 Excited state symmetry could not be determined. Excited State 47: Singlet-?Sym 4.7098 eV 263.25 nm f=0.0008 114 ->126 -0.13019 114 ->129 -0.30516 115 ->123 -0.15398 115 ->128 0.39660 116 ->137 0.23160 116 ->142 0.30368 116 ->146 0.15208 Excited state symmetry could not be determined. Excited State 48: Singlet-?Sym 4.7401 eV 261.57 nm f=0.0031 114 ->127 -0.12669 115 ->125 0.62553 115 ->131 0.12927 116 ->139 0.13127 116 ->143 -0.13669 Excited state symmetry could not be determined. Excited State 49: Singlet-?Sym 4.7488 eV 261.09 nm f=0.0002 114 ->128 0.38960 115 ->124 -0.10114 115 ->126 0.19149 115 ->129 0.38148 116 ->134 -0.10323 116 ->140 0.22739 116 ->145 0.21758 Excited state symmetry could not be determined. Excited State 50: Singlet-?Sym 4.7531 eV 260.85 nm f=0.0161 114 ->125 0.52899 114 ->130 -0.12081 115 ->127 -0.22356 116 ->144 0.30674 Excited state symmetry could not be determined. Excited State 51: Singlet-?Sym 4.7577 eV 260.60 nm f=0.0589 114 ->127 0.23648 115 ->125 0.15397 115 ->130 -0.25502 116 ->143 0.54187 Excited state symmetry could not be determined. Excited State 52: Singlet-?Sym 4.7694 eV 259.96 nm f=0.0619 114 ->125 -0.36692 114 ->130 -0.21098 114 ->131 -0.11559 115 ->127 -0.18511 116 ->144 0.45492 Excited state symmetry could not be determined. Excited State 53: Singlet-?Sym 4.8797 eV 254.08 nm f=0.0000 114 ->132 -0.27248 115 ->126 0.10818 115 ->133 0.28268 116 ->141 0.54191 Excited state symmetry could not be determined. Excited State 54: Singlet-?Sym 4.9023 eV 252.91 nm f=0.0000 114 ->123 -0.11423 114 ->128 0.46931 115 ->124 0.11616 115 ->126 -0.18860 115 ->129 -0.41400 116 ->141 0.10966 Excited state symmetry could not be determined. Excited State 55: Singlet-?Sym 4.9117 eV 252.43 nm f=0.0130 113 ->122 -0.11518 114 ->126 0.11568 114 ->129 0.32574 114 ->133 -0.10319 115 ->128 0.33732 115 ->132 -0.12642 116 ->146 -0.33730 116 ->147 0.10838 116 ->148 0.21447 Excited state symmetry could not be determined. Excited State 56: Singlet-?Sym 4.9348 eV 251.25 nm f=0.0225 114 ->126 0.11963 114 ->129 0.23743 115 ->128 -0.24761 116 ->142 0.54485 116 ->146 0.11636 116 ->147 -0.10494 Excited state symmetry could not be determined. Excited State 57: Singlet-?Sym 4.9637 eV 249.78 nm f=0.0032 113 ->125 -0.10706 114 ->124 0.13316 114 ->126 -0.15070 114 ->129 -0.16311 114 ->133 -0.21605 115 ->123 0.11222 115 ->128 -0.15630 115 ->132 -0.22641 116 ->146 -0.19433 116 ->147 -0.39047 116 ->148 0.25082 Excited state symmetry could not be determined. Excited State 58: Singlet-?Sym 5.0137 eV 247.29 nm f=0.0346 114 ->130 -0.11719 115 ->127 0.55199 115 ->134 0.14996 115 ->158 0.10080 116 ->144 0.28217 116 ->150 -0.12702 Excited state symmetry could not be determined. Excited State 59: Singlet-?Sym 5.0177 eV 247.09 nm f=0.0002 114 ->128 -0.18545 115 ->129 -0.12935 116 ->145 0.63442 Excited state symmetry could not be determined. Excited State 60: Singlet-?Sym 5.0279 eV 246.59 nm f=0.0347 114 ->127 0.56047 114 ->134 0.15503 114 ->158 0.10499 116 ->143 -0.26929 116 ->149 -0.14212 Excited state symmetry could not be determined. Excited State 61: Singlet-?Sym 5.0625 eV 244.91 nm f=0.0025 115 ->130 0.59957 115 ->159 -0.10966 116 ->143 0.24226 116 ->149 0.13073 Excited state symmetry could not be determined. Excited State 62: Singlet-?Sym 5.0686 eV 244.61 nm f=0.2416 114 ->133 0.24519 115 ->132 0.23610 116 ->146 -0.41762 116 ->147 -0.21133 116 ->148 -0.28512 Excited state symmetry could not be determined. Excited State 63: Singlet-?Sym 5.0765 eV 244.23 nm f=0.0032 114 ->130 0.59805 116 ->144 0.25837 116 ->150 -0.14375 Excited state symmetry could not be determined. Excited State 64: Singlet-?Sym 5.1897 eV 238.90 nm f=0.6456 114 ->133 0.26126 115 ->132 0.28980 115 ->135 0.11937 116 ->148 0.37352 116 ->151 -0.34480 Excited state symmetry could not be determined. Excited State 65: Singlet-?Sym 5.2334 eV 236.91 nm f=0.0000 114 ->132 -0.20528 115 ->126 0.14816 115 ->129 -0.11589 115 ->133 0.47890 116 ->141 -0.40974 Excited state symmetry could not be determined. Excited State 66: Singlet-?Sym 5.2635 eV 235.56 nm f=0.0010 114 ->126 -0.18108 114 ->133 -0.44371 115 ->132 0.47133 Excited state symmetry could not be determined. Excited State 67: Singlet-?Sym 5.2827 eV 234.70 nm f=0.0000 114 ->132 0.57808 115 ->129 -0.11058 115 ->133 0.29963 116 ->141 0.13115 Excited state symmetry could not be determined. Excited State 68: Singlet-?Sym 5.3257 eV 232.81 nm f=0.2475 114 ->140 0.11478 115 ->137 0.12732 115 ->147 0.12757 116 ->143 -0.17924 116 ->149 0.56551 116 ->155 -0.15863 Excited state symmetry could not be determined. Excited State 69: Singlet-?Sym 5.3424 eV 232.08 nm f=0.2582 114 ->137 -0.12161 114 ->147 0.12494 115 ->140 0.12031 116 ->144 0.16840 116 ->150 0.57613 116 ->156 0.14997 Excited state symmetry could not be determined. Excited State 70: Singlet-?Sym 5.4835 eV 226.10 nm f=0.0177 115 ->125 -0.14244 115 ->130 -0.10021 115 ->131 0.63461 Excited state symmetry could not be determined. Excited State 71: Singlet-?Sym 5.4972 eV 225.54 nm f=0.0133 114 ->125 -0.14381 114 ->131 0.64135 114 ->146 0.10432 Excited state symmetry could not be determined. Excited State 72: Singlet-?Sym 5.5322 eV 224.11 nm f=0.0252 113 ->122 0.34267 113 ->125 0.12861 114 ->126 0.17160 114 ->136 -0.12346 115 ->132 0.12758 115 ->135 -0.14859 116 ->148 0.31085 116 ->151 0.34192 Excited state symmetry could not be determined. Excited State 73: Singlet-?Sym 5.6208 eV 220.58 nm f=0.0025 113 ->122 -0.39863 114 ->133 0.10874 115 ->135 0.15014 116 ->148 0.18656 116 ->151 0.44169 Excited state symmetry could not be determined. Excited State 74: Singlet-?Sym 5.6380 eV 219.91 nm f=0.0076 112 ->117 -0.12699 113 ->123 0.58844 113 ->128 0.16423 115 ->131 0.10358 116 ->135 0.11410 116 ->139 0.10677 116 ->154 0.17047 Excited state symmetry could not be determined. Excited State 75: Singlet-?Sym 5.6388 eV 219.88 nm f=0.0000 114 ->135 -0.22443 115 ->126 0.44854 115 ->129 -0.20525 115 ->133 -0.15697 115 ->136 -0.33400 115 ->138 0.10348 116 ->158 -0.14879 Excited state symmetry could not be determined. Excited State 76: Singlet-?Sym 5.6671 eV 218.78 nm f=0.0013 112 ->118 -0.12176 113 ->124 0.58673 113 ->126 0.12432 113 ->129 0.13502 116 ->136 0.12046 116 ->153 0.16916 Excited state symmetry could not be determined. Excited State 77: Singlet-?Sym 5.6740 eV 218.51 nm f=0.0010 114 ->126 0.31396 114 ->129 -0.18061 114 ->133 -0.12543 114 ->136 -0.35065 114 ->138 0.10671 115 ->135 0.38374 115 ->139 -0.10249 116 ->159 -0.13960 Excited state symmetry could not be determined. Excited State 78: Singlet-?Sym 5.7393 eV 216.03 nm f=0.0000 114 ->117 0.10079 114 ->135 0.48414 114 ->139 -0.11320 115 ->126 0.33679 115 ->129 -0.18137 115 ->133 -0.11342 115 ->136 0.12642 116 ->158 0.18735 Excited state symmetry could not be determined. Excited State 79: Singlet-?Sym 5.7519 eV 215.55 nm f=0.0630 113 ->122 -0.21612 114 ->126 0.44389 114 ->129 -0.21502 114 ->133 -0.15687 114 ->136 0.11531 115 ->135 -0.31912 116 ->159 0.11197 Excited state symmetry could not be determined. Excited State 80: Singlet-?Sym 5.7632 eV 215.13 nm f=0.0000 116 ->152 0.68484 Excited state symmetry could not be determined. Excited State 81: Singlet-?Sym 5.7857 eV 214.29 nm f=0.0040 114 ->140 -0.42431 114 ->141 -0.10844 114 ->145 0.10719 115 ->137 0.46740 115 ->142 -0.15681 116 ->162 0.12680 Excited state symmetry could not be determined. Excited State 82: Singlet-?Sym 5.7910 eV 214.10 nm f=0.0006 114 ->137 0.44301 114 ->142 -0.14341 115 ->140 0.44536 115 ->141 -0.10526 115 ->145 -0.11132 116 ->161 -0.12456 Excited state symmetry could not be determined. Excited State 83: Singlet-?Sym 5.8777 eV 210.94 nm f=0.0000 114 ->135 -0.33751 115 ->118 0.10520 115 ->126 0.18942 115 ->133 -0.15212 115 ->136 0.51338 115 ->138 -0.11076 Excited state symmetry could not be determined. Excited State 84: Singlet-?Sym 5.8902 eV 210.49 nm f=0.1217 113 ->122 0.21319 114 ->126 0.15934 114 ->133 -0.15199 114 ->136 0.43408 114 ->138 -0.17604 115 ->135 0.29086 115 ->139 -0.12726 116 ->159 0.14937 Excited state symmetry could not be determined. Excited State 85: Singlet-?Sym 5.9427 eV 208.63 nm f=0.0003 113 ->124 -0.15219 116 ->153 0.64002 Excited state symmetry could not be determined. Excited State 86: Singlet-?Sym 5.9509 eV 208.34 nm f=0.0006 113 ->123 -0.16179 116 ->154 0.63539 116 ->155 -0.12198 Excited state symmetry could not be determined. Excited State 87: Singlet-?Sym 6.0242 eV 205.81 nm f=0.0726 114 ->137 -0.27380 115 ->127 -0.16465 115 ->134 0.33564 115 ->140 0.29772 116 ->150 -0.18096 116 ->156 0.33199 Excited state symmetry could not be determined. Excited State 88: Singlet-?Sym 6.0251 eV 205.78 nm f=0.0018 113 ->137 0.15691 114 ->136 -0.11795 115 ->135 0.11443 116 ->130 0.10313 116 ->157 -0.46173 116 ->159 0.39640 Excited state symmetry could not be determined. Excited State 89: Singlet-?Sym 6.0334 eV 205.50 nm f=0.0700 114 ->127 0.16239 114 ->134 -0.31718 114 ->140 -0.33629 115 ->137 -0.26040 116 ->149 0.18139 116 ->155 0.31998 Excited state symmetry could not be determined. Excited State 90: Singlet-?Sym 6.0656 eV 204.40 nm f=0.0450 113 ->121 -0.11247 113 ->147 -0.10768 114 ->136 -0.13982 114 ->138 0.13303 116 ->157 0.37971 116 ->159 0.43614 116 ->160 -0.21585 Excited state symmetry could not be determined. Excited State 91: Singlet-?Sym 6.0719 eV 204.19 nm f=0.0000 113 ->140 -0.16496 114 ->135 -0.13811 115 ->136 -0.16626 116 ->158 0.60369 Excited state symmetry could not be determined. Excited State 92: Singlet-?Sym 6.1072 eV 203.01 nm f=0.0360 115 ->127 -0.12021 115 ->134 0.49371 115 ->145 0.16999 116 ->150 0.18659 116 ->153 0.13189 116 ->156 -0.31868 Excited state symmetry could not be determined. Excited State 93: Singlet-?Sym 6.1270 eV 202.36 nm f=0.0441 113 ->122 -0.19948 113 ->125 0.55278 113 ->131 0.13707 116 ->146 -0.10771 116 ->151 -0.12424 116 ->159 0.10595 116 ->160 0.11219 Excited state symmetry could not be determined. Excited State 94: Singlet-?Sym 6.1304 eV 202.24 nm f=0.0424 113 ->128 0.10114 114 ->127 -0.12199 114 ->134 0.48104 114 ->145 0.16293 116 ->149 0.18824 116 ->154 0.12385 116 ->155 0.31448 Excited state symmetry could not be determined. Excited State 95: Singlet-?Sym 6.1571 eV 201.37 nm f=0.0002 114 ->121 0.11047 114 ->137 0.24709 114 ->146 -0.19348 114 ->147 0.38257 115 ->134 0.18348 115 ->140 -0.26300 115 ->145 0.12014 116 ->156 0.24991 116 ->163 -0.14051 Excited state symmetry could not be determined. Excited State 96: Singlet-?Sym 6.1595 eV 201.29 nm f=0.0012 114 ->134 0.21844 114 ->140 -0.25412 114 ->145 0.13670 115 ->121 0.10780 115 ->137 -0.22366 115 ->142 0.11895 115 ->146 -0.17245 115 ->147 0.37817 116 ->155 -0.26075 116 ->164 0.11957 Excited state symmetry could not be determined. Excited State 97: Singlet-?Sym 6.1993 eV 200.00 nm f=0.0014 86 ->126 0.10149 109 ->126 -0.22712 112 ->118 -0.14334 113 ->124 -0.22549 113 ->126 0.33474 113 ->129 0.38428 116 ->126 0.10197 Excited state symmetry could not be determined. Excited State 98: Singlet-?Sym 6.2196 eV 199.34 nm f=0.0002 112 ->117 -0.17048 113 ->123 -0.22953 113 ->128 0.56171 114 ->134 -0.10088 116 ->155 -0.10136 Excited state symmetry could not be determined. Excited State 99: Singlet-?Sym 6.2783 eV 197.48 nm f=0.0094 114 ->136 0.17529 114 ->138 0.36687 115 ->135 0.19060 115 ->139 0.50798 Excited state symmetry could not be determined. Excited State 100: Singlet-?Sym 6.2972 eV 196.89 nm f=0.0004 86 ->126 -0.17468 109 ->126 0.37325 109 ->129 -0.13823 109 ->170 0.10627 113 ->127 0.26930 113 ->129 0.31883 The selected state is a singlet CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1. Leave Link 914 at Sat Aug 9 01:56:00 2008, MaxMem= 1009254400 cpu: 866759.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing CIS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. 1 vectors were produced by pass 18. Inv2: IOpt= 1 Iter= 1 AM= 1.13D-15 Conv= 1.00D-12. Inverted reduced A of dimension 19 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sat Aug 9 02:06:05 2008, MaxMem= 1009254400 cpu: 2326.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the CI density. ********************************************************************** Alpha occ. eigenvalues -- -15.61387 -11.31932 -11.31886 -11.30059 -11.28396 Alpha occ. eigenvalues -- -11.28390 -4.19105 -4.19088 -4.19064 -4.19049 Alpha occ. eigenvalues -- -4.19041 -4.19019 -4.19018 -4.18995 -4.17089 Alpha occ. eigenvalues -- -4.16577 -2.69294 -2.69258 -2.69256 -2.69254 Alpha occ. eigenvalues -- -2.69248 -2.69187 -2.69184 -2.69171 -2.69072 Alpha occ. eigenvalues -- -2.68994 -2.68980 -2.68918 -2.68911 -2.68906 Alpha occ. eigenvalues -- -2.68885 -2.68873 -2.68828 -2.68821 -2.68820 Alpha occ. eigenvalues -- -2.68763 -2.68760 -2.68736 -2.68729 -2.68727 Alpha occ. eigenvalues -- -2.67000 -2.66962 -2.66813 -2.66428 -2.66314 Alpha occ. eigenvalues -- -2.66308 -1.30646 -1.12584 -1.07379 -0.89133 Alpha occ. eigenvalues -- -0.89033 -0.75821 -0.69399 -0.68109 -0.63560 Alpha occ. eigenvalues -- -0.61332 -0.57686 -0.54828 -0.54511 -0.54404 Alpha occ. eigenvalues -- -0.54380 -0.54317 -0.53911 -0.53800 -0.53774 Alpha occ. eigenvalues -- -0.53170 -0.53084 -0.53074 -0.53045 -0.52531 Alpha occ. eigenvalues -- -0.52482 -0.52459 -0.51799 -0.51735 -0.50977 Alpha occ. eigenvalues -- -0.50923 -0.50906 -0.50718 -0.50704 -0.50643 Alpha occ. eigenvalues -- -0.50596 -0.50159 -0.50128 -0.49726 -0.49609 Alpha occ. eigenvalues -- -0.49520 -0.49014 -0.49013 -0.48343 -0.48271 Alpha occ. eigenvalues -- -0.48145 -0.47891 -0.47882 -0.47860 -0.47621 Alpha occ. eigenvalues -- -0.47282 -0.47108 -0.47104 -0.47040 -0.46890 Alpha occ. eigenvalues -- -0.46733 -0.46463 -0.46388 -0.46230 -0.46069 Alpha occ. eigenvalues -- -0.46002 -0.45847 -0.45785 -0.42956 -0.41453 Alpha occ. eigenvalues -- -0.38207 -0.37373 -0.25605 -0.20812 -0.20746 Alpha occ. eigenvalues -- -0.14716 Alpha virt. eigenvalues -- 0.00640 0.00742 0.01623 0.01624 0.02243 Alpha virt. eigenvalues -- 0.05042 0.05728 0.05765 0.06821 0.07111 Alpha virt. eigenvalues -- 0.07529 0.07547 0.07656 0.07993 0.08389 Alpha virt. eigenvalues -- 0.08589 0.08635 0.09176 0.10440 0.10663 Alpha virt. eigenvalues -- 0.11369 0.11598 0.11624 0.11668 0.12540 Alpha virt. eigenvalues -- 0.12697 0.12719 0.12778 0.12828 0.12964 Alpha virt. eigenvalues -- 0.13887 0.14064 0.14305 0.14470 0.14977 Alpha virt. eigenvalues -- 0.15003 0.16025 0.16086 0.18619 0.18740 Alpha virt. eigenvalues -- 0.19465 0.19504 0.19539 0.20523 0.21272 Alpha virt. eigenvalues -- 0.21312 0.22083 0.22161 0.25627 0.25852 Alpha virt. eigenvalues -- 0.27748 0.28218 0.29089 0.29117 0.31579 Alpha virt. eigenvalues -- 0.33722 0.34651 0.34803 0.34938 0.35640 Alpha virt. eigenvalues -- 0.36428 0.37613 0.38592 0.39413 0.40493 Alpha virt. eigenvalues -- 0.40566 0.41797 0.42297 0.42369 0.42427 Alpha virt. eigenvalues -- 0.45452 0.46498 0.46557 0.47162 0.47487 Alpha virt. eigenvalues -- 0.48503 0.48664 0.49985 0.51076 0.51565 Alpha virt. eigenvalues -- 0.52001 0.52434 0.54893 0.55704 0.60185 Alpha virt. eigenvalues -- 0.63131 0.63794 0.64129 0.64273 0.72214 Alpha virt. eigenvalues -- 0.72694 0.74950 0.75481 0.76075 0.77175 Alpha virt. eigenvalues -- 0.77359 0.77428 0.78688 0.78713 0.78750 Alpha virt. eigenvalues -- 0.79901 0.81558 0.82787 0.87529 0.87786 Alpha virt. eigenvalues -- 0.88075 0.88835 0.88846 0.89002 0.89393 Alpha virt. eigenvalues -- 0.90048 0.93493 0.94105 0.94158 0.94844 Alpha virt. eigenvalues -- 0.96129 0.96444 0.96612 0.97357 0.97576 Alpha virt. eigenvalues -- 0.98469 0.99861 1.02308 1.06896 1.08703 Alpha virt. eigenvalues -- 1.11479 1.11855 1.11992 1.14407 1.15556 Alpha virt. eigenvalues -- 1.16262 1.16955 1.17634 1.17835 1.18135 Alpha virt. eigenvalues -- 1.24696 1.24702 1.26550 1.27765 1.28501 Alpha virt. eigenvalues -- 1.29055 1.30523 1.32421 1.32825 1.33029 Alpha virt. eigenvalues -- 1.33728 1.36041 1.36746 1.37238 1.37276 Alpha virt. eigenvalues -- 1.39272 1.39578 1.44533 1.46150 1.47158 Alpha virt. eigenvalues -- 1.64116 1.64515 1.72152 1.78858 1.86187 Alpha virt. eigenvalues -- 1.93058 1.97177 1.98170 2.75437 2.95124 Alpha virt. eigenvalues -- 2.98242 3.58396 4.11007 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.37373 -0.25605 -0.20812 -0.20746 -0.14716 1 1 Ag 1S -0.00757 0.00989 0.00002 0.00002 -0.00697 2 2S 0.13009 -0.24975 -0.00010 0.00006 0.28557 3 3S 0.11392 -0.07679 0.00053 0.00067 -0.08970 4 4PX -0.00004 -0.00001 -0.00045 0.02466 0.00010 5 4PY 0.00000 -0.00005 0.02321 0.00043 0.00016 6 4PZ -0.03556 0.05239 0.00003 -0.00004 -0.03790 7 5PX 0.00007 -0.00001 0.00123 -0.06787 -0.00014 8 5PY -0.00001 0.00008 -0.06300 -0.00118 -0.00027 9 5PZ 0.06700 -0.08243 0.00003 0.00021 0.04104 10 6PX 0.00012 0.00003 0.00017 -0.01298 -0.00063 11 6PY 0.00004 0.00000 0.00777 0.00007 -0.00010 12 6PZ 0.02460 -0.01762 0.00011 0.00007 -0.06392 13 7D 0 -0.07526 -0.01145 -0.00013 -0.00028 0.04858 14 7D+1 -0.00018 -0.00006 -0.00118 0.06343 0.00016 15 7D-1 -0.00009 -0.00002 0.06328 0.00116 0.00013 16 7D+2 -0.00164 0.00229 -0.00004 0.00012 -0.00239 17 7D-2 -0.00002 0.00003 0.00014 0.00006 -0.00003 18 8D 0 -0.01854 -0.00805 -0.00004 -0.00008 0.01551 19 8D+1 -0.00006 0.00001 -0.00024 0.01276 0.00000 20 8D-1 -0.00003 0.00001 0.01261 0.00023 0.00001 21 8D+2 -0.00007 -0.00002 0.00001 -0.00001 0.00016 22 8D-2 0.00000 0.00000 0.00002 0.00001 0.00000 23 2 Ag 1S -0.00817 -0.01180 -0.00002 -0.00002 -0.00742 24 2S 0.13003 0.28877 0.00002 0.00029 0.33699 25 3S 0.10118 0.12571 -0.00047 -0.00043 0.03220 26 4PX 0.00003 -0.00001 -0.00041 0.02273 -0.00014 27 4PY 0.00001 -0.00003 0.02326 0.00043 -0.00012 28 4PZ 0.03043 0.03572 -0.00001 0.00000 0.00254 29 5PX -0.00003 0.00001 0.00107 -0.05854 0.00026 30 5PY 0.00000 0.00003 -0.05892 -0.00109 0.00017 31 5PZ -0.05377 -0.04985 0.00008 0.00009 0.02386 32 6PX -0.00006 0.00004 -0.00019 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-0.00046 0.20666 284 2S -0.00047 -0.00175 0.08445 0.09223 Gross orbital populations: 1 1 1 Ag 1S 1.99888 2 2S 0.51828 3 3S 0.05823 4 4PX 1.99552 5 4PY 1.99530 6 4PZ 1.99692 7 5PX 0.12203 8 5PY 0.04582 9 5PZ 0.14432 10 6PX 0.07713 11 6PY -0.01581 12 6PZ 0.02786 13 7D 0 1.71209 14 7D+1 1.70845 15 7D-1 1.70614 16 7D+2 1.71357 17 7D-2 1.70951 18 8D 0 0.26612 19 8D+1 0.27958 20 8D-1 0.27783 21 8D+2 0.28206 22 8D-2 0.28012 23 2 Ag 1S 2.00048 24 2S 0.61659 25 3S 0.20188 26 4PX 1.99576 27 4PY 1.99535 28 4PZ 1.99558 29 5PX 0.11171 30 5PY 0.04597 31 5PZ 0.07611 32 6PX 0.02084 33 6PY -0.00940 34 6PZ 0.05035 35 7D 0 1.71054 36 7D+1 1.71014 37 7D-1 1.70519 38 7D+2 1.71082 39 7D-2 1.71501 40 8D 0 0.28309 41 8D+1 0.27867 42 8D-1 0.28178 43 8D+2 0.27896 44 8D-2 0.28090 45 3 Ag 1S 1.99904 46 2S 0.64106 47 3S -0.05587 48 4PX 1.99527 49 4PY 1.99563 50 4PZ 1.99592 51 5PX 0.06153 52 5PY 0.12730 53 5PZ 0.18808 54 6PX 0.02804 55 6PY 0.03928 56 6PZ 0.04237 57 7D 0 1.70281 58 7D+1 1.70986 59 7D-1 1.70298 60 7D+2 1.71207 61 7D-2 1.70596 62 8D 0 0.28031 63 8D+1 0.28045 64 8D-1 0.28074 65 8D+2 0.28064 66 8D-2 0.28036 67 4 Ag 1S 1.99904 68 2S 0.64103 69 3S -0.05483 70 4PX 1.99527 71 4PY 1.99563 72 4PZ 1.99592 73 5PX 0.06160 74 5PY 0.12733 75 5PZ 0.18787 76 6PX 0.02772 77 6PY 0.03931 78 6PZ 0.04337 79 7D 0 1.70286 80 7D+1 1.70987 81 7D-1 1.70300 82 7D+2 1.71206 83 7D-2 1.70594 84 8D 0 0.28031 85 8D+1 0.28044 86 8D-1 0.28074 87 8D+2 0.28064 88 8D-2 0.28037 89 5 Ag 1S 1.99947 90 2S 0.58183 91 3S -0.01029 92 4PX 1.99587 93 4PY 1.99536 94 4PZ 1.99585 95 5PX 0.16030 96 5PY 0.06460 97 5PZ 0.16089 98 6PX 0.05206 99 6PY 0.01981 100 6PZ 0.06421 101 7D 0 1.70483 102 7D+1 1.70656 103 7D-1 1.71157 104 7D+2 1.71418 105 7D-2 1.71001 106 8D 0 0.28060 107 8D+1 0.27984 108 8D-1 0.28004 109 8D+2 0.27943 110 8D-2 0.27895 111 6 Ag 1S 1.99906 112 2S 0.61580 113 3S -0.07179 114 4PX 1.99553 115 4PY 1.99555 116 4PZ 1.99589 117 5PX 0.11030 118 5PY 0.10579 119 5PZ 0.17793 120 6PX 0.05688 121 6PY 0.02828 122 6PZ 0.06760 123 7D 0 1.70337 124 7D+1 1.70764 125 7D-1 1.70598 126 7D+2 1.70720 127 7D-2 1.71312 128 8D 0 0.28078 129 8D+1 0.28037 130 8D-1 0.28059 131 8D+2 0.27987 132 8D-2 0.27985 133 7 Ag 1S 1.99905 134 2S 0.61571 135 3S -0.07357 136 4PX 1.99553 137 4PY 1.99556 138 4PZ 1.99589 139 5PX 0.11028 140 5PY 0.10596 141 5PZ 0.17820 142 6PX 0.05695 143 6PY 0.02832 144 6PZ 0.06795 145 7D 0 1.70333 146 7D+1 1.70764 147 7D-1 1.70594 148 7D+2 1.70722 149 7D-2 1.71312 150 8D 0 0.28078 151 8D+1 0.28038 152 8D-1 0.28059 153 8D+2 0.27986 154 8D-2 0.27985 155 8 Ag 1S 1.99906 156 2S 0.61586 157 3S -0.07182 158 4PX 1.99553 159 4PY 1.99556 160 4PZ 1.99588 161 5PX 0.11018 162 5PY 0.10603 163 5PZ 0.17768 164 6PX 0.05675 165 6PY 0.02825 166 6PZ 0.06762 167 7D 0 1.70336 168 7D+1 1.70765 169 7D-1 1.70596 170 7D+2 1.70721 171 7D-2 1.71313 172 8D 0 0.28078 173 8D+1 0.28039 174 8D-1 0.28058 175 8D+2 0.27987 176 8D-2 0.27985 177 9 Ag 1S 1.99906 178 2S 0.61583 179 3S -0.07104 180 4PX 1.99553 181 4PY 1.99556 182 4PZ 1.99588 183 5PX 0.11021 184 5PY 0.10604 185 5PZ 0.17744 186 6PX 0.05681 187 6PY 0.02842 188 6PZ 0.06769 189 7D 0 1.70339 190 7D+1 1.70765 191 7D-1 1.70599 192 7D+2 1.70721 193 7D-2 1.71312 194 8D 0 0.28078 195 8D+1 0.28038 196 8D-1 0.28058 197 8D+2 0.27987 198 8D-2 0.27985 199 10 Ag 1S 1.99947 200 2S 0.58140 201 3S -0.01213 202 4PX 1.99587 203 4PY 1.99536 204 4PZ 1.99586 205 5PX 0.16034 206 5PY 0.06457 207 5PZ 0.16194 208 6PX 0.05197 209 6PY 0.01972 210 6PZ 0.06490 211 7D 0 1.70480 212 7D+1 1.70655 213 7D-1 1.71154 214 7D+2 1.71419 215 7D-2 1.71002 216 8D 0 0.28059 217 8D+1 0.27983 218 8D-1 0.28004 219 8D+2 0.27942 220 8D-2 0.27894 221 11 N 1S 1.99974 222 2S 0.84184 223 3S 0.78984 224 4PX 0.94306 225 4PY 0.81611 226 4PZ 1.17319 227 5PX -0.03985 228 5PY 0.42012 229 5PZ 0.40809 230 12 C 1S 1.99953 231 2S 0.74741 232 3S 0.51764 233 4PX 0.90420 234 4PY 0.67188 235 4PZ 0.93454 236 5PX 0.08748 237 5PY 0.22398 238 5PZ 0.02295 239 13 C 1S 1.99953 240 2S 0.74770 241 3S 0.51610 242 4PX 0.90481 243 4PY 0.67285 244 4PZ 0.93587 245 5PX 0.08644 246 5PY 0.22313 247 5PZ 0.02335 248 14 C 1S 1.99950 249 2S 0.72667 250 3S 0.56403 251 4PX 0.94131 252 4PY 0.72693 253 4PZ 0.91771 254 5PX 0.07204 255 5PY 0.30436 256 5PZ -0.04812 257 15 H 1S 0.51987 258 2S 0.24101 259 16 C 1S 1.99950 260 2S 0.72646 261 3S 0.56534 262 4PX 0.94055 263 4PY 0.72644 264 4PZ 0.91736 265 5PX 0.07475 266 5PY 0.30494 267 5PZ -0.04885 268 17 H 1S 0.52004 269 2S 0.24069 270 18 C 1S 1.99954 271 2S 0.73975 272 3S 0.54787 273 4PX 0.92932 274 4PY 0.65174 275 4PZ 0.95749 276 5PX -0.09462 277 5PY 0.25758 278 5PZ 0.13183 279 19 H 1S 0.51467 280 2S 0.25814 281 20 H 1S 0.51475 282 2S 0.25846 283 21 H 1S 0.51741 284 2S 0.25353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.413283 -0.001022 0.018195 0.018353 0.016421 0.106910 2 Ag -0.001022 18.546068 0.106109 0.105932 0.121075 0.014130 3 Ag 0.018195 0.106109 18.446680 0.031818 0.098825 0.073460 4 Ag 0.018353 0.105932 0.031818 18.447387 0.098871 0.023473 5 Ag 0.016421 0.121075 0.098825 0.098871 18.457391 0.073641 6 Ag 0.106910 0.014130 0.073460 0.023473 0.073641 18.455325 7 Ag 0.107047 0.014006 0.023354 0.073732 0.073245 0.088956 8 Ag 0.106901 0.014150 0.023351 0.074002 0.017146 0.047296 9 Ag 0.106820 0.014195 0.073645 0.023433 0.017177 0.115671 10 Ag 0.016289 0.121596 0.098659 0.098725 0.052288 0.017033 11 N 0.003152 0.000055 -0.000230 -0.000222 -0.000305 -0.000546 12 C -0.005810 -0.000004 0.000025 -0.000002 0.000093 -0.001408 13 C -0.006263 -0.000004 0.000001 0.000028 0.000095 0.001131 14 C -0.002294 0.000000 0.000002 0.000048 -0.000008 0.000218 15 H 0.003472 -0.000001 -0.000019 -0.000077 0.000016 0.000452 16 C -0.002256 0.000000 0.000047 0.000003 -0.000008 0.000804 17 H 0.003463 -0.000001 -0.000076 -0.000020 0.000017 -0.000975 18 C -0.005224 0.000000 -0.000002 -0.000002 0.000006 0.000106 19 H 0.001215 0.000000 0.000001 -0.000003 0.000000 0.000060 20 H 0.001216 0.000000 -0.000003 0.000001 0.000000 -0.000159 21 H 0.000075 0.000000 0.000000 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 Ag 0.107047 0.106901 0.106820 0.016289 0.003152 -0.005810 2 Ag 0.014006 0.014150 0.014195 0.121596 0.000055 -0.000004 3 Ag 0.023354 0.023351 0.073645 0.098659 -0.000230 0.000025 4 Ag 0.073732 0.074002 0.023433 0.098725 -0.000222 -0.000002 5 Ag 0.073245 0.017146 0.017177 0.052288 -0.000305 0.000093 6 Ag 0.088956 0.047296 0.115671 0.017033 -0.000546 -0.001408 7 Ag 18.454934 0.115313 0.047363 0.016929 -0.000444 0.001103 8 Ag 0.115313 18.455156 0.088952 0.073343 -0.000402 0.001077 9 Ag 0.047363 0.088952 18.455806 0.073567 -0.000641 -0.001409 10 Ag 0.016929 0.073343 0.073567 18.456855 -0.000304 0.000092 11 N -0.000444 -0.000402 -0.000641 -0.000304 6.684843 0.443720 12 C 0.001103 0.001077 -0.001409 0.000092 0.443720 5.123326 13 C -0.001451 -0.001420 0.001160 0.000096 0.442191 -0.154951 14 C 0.000815 0.000824 0.000211 -0.000008 -0.057796 0.450934 15 H -0.001016 -0.001023 0.000456 0.000015 -0.037186 0.381498 16 C 0.000236 0.000243 0.000790 -0.000009 -0.057848 -0.032793 17 H 0.000438 0.000428 -0.000948 0.000019 -0.037413 0.004434 18 C 0.000097 0.000098 0.000108 0.000007 -0.035201 -0.074149 19 H -0.000160 -0.000159 0.000060 0.000000 0.003468 -0.030617 20 H 0.000061 0.000060 -0.000161 0.000000 0.003483 -0.000176 21 H 0.000002 0.000002 0.000001 0.000000 -0.000229 0.004640 13 14 15 16 17 18 1 Ag -0.006263 -0.002294 0.003472 -0.002256 0.003463 -0.005224 2 Ag -0.000004 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag 0.000001 0.000002 -0.000019 0.000047 -0.000076 -0.000002 4 Ag 0.000028 0.000048 -0.000077 0.000003 -0.000020 -0.000002 5 Ag 0.000095 -0.000008 0.000016 -0.000008 0.000017 0.000006 6 Ag 0.001131 0.000218 0.000452 0.000804 -0.000975 0.000106 7 Ag -0.001451 0.000815 -0.001016 0.000236 0.000438 0.000097 8 Ag -0.001420 0.000824 -0.001023 0.000243 0.000428 0.000098 9 Ag 0.001160 0.000211 0.000456 0.000790 -0.000948 0.000108 10 Ag 0.000096 -0.000008 0.000015 -0.000009 0.000019 0.000007 11 N 0.442191 -0.057796 -0.037186 -0.057848 -0.037413 -0.035201 12 C -0.154951 0.450934 0.381498 -0.032793 0.004434 -0.074149 13 C 5.125059 -0.032044 0.004472 0.450257 0.381892 -0.074058 14 C -0.032044 5.138428 -0.053262 -0.062320 -0.001446 0.482827 15 H 0.004472 -0.053262 0.459931 -0.001439 -0.000052 0.005317 16 C 0.450257 -0.062320 -0.001439 5.140256 -0.053330 0.484041 17 H 0.381892 -0.001446 -0.000052 -0.053330 0.459665 0.005310 18 C -0.074058 0.482827 0.005317 0.484041 0.005310 5.028198 19 H -0.000187 0.370469 -0.000646 0.005031 0.000003 -0.034443 20 H -0.030825 0.005033 0.000003 0.370690 -0.000640 -0.034186 21 H 0.004604 -0.036199 -0.000034 -0.035907 -0.000033 0.371634 19 20 21 1 Ag 0.001215 0.001216 0.000075 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000001 -0.000003 0.000000 4 Ag -0.000003 0.000001 0.000000 5 Ag 0.000000 0.000000 0.000000 6 Ag 0.000060 -0.000159 0.000001 7 Ag -0.000160 0.000061 0.000002 8 Ag -0.000159 0.000060 0.000002 9 Ag 0.000060 -0.000161 0.000001 10 Ag 0.000000 0.000000 0.000000 11 N 0.003468 0.003483 -0.000229 12 C -0.030617 -0.000176 0.004640 13 C -0.000187 -0.030825 0.004604 14 C 0.370469 0.005033 -0.036199 15 H -0.000646 0.000003 -0.000034 16 C 0.005031 0.370690 -0.035907 17 H 0.000003 -0.000640 -0.000033 18 C -0.034443 -0.034186 0.371634 19 H 0.461473 -0.000038 -0.002709 20 H -0.000038 0.461543 -0.002689 21 H -0.002709 -0.002689 0.467780 Mulliken atomic charges: 1 1 Ag 0.100057 2 Ag -0.056285 3 Ag 0.006159 4 Ag 0.004521 5 Ag -0.025987 6 Ag -0.015580 7 Ag -0.014560 8 Ag -0.015338 9 Ag -0.016257 10 Ag -0.025191 11 N -0.352148 12 C -0.109623 13 C -0.109782 14 C -0.204433 15 H 0.239122 16 C -0.206488 17 H 0.239265 18 C -0.120484 19 H 0.227181 20 H 0.226790 21 H 0.229061 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.100057 2 Ag -0.056285 3 Ag 0.006159 4 Ag 0.004521 5 Ag -0.025987 6 Ag -0.015580 7 Ag -0.014560 8 Ag -0.015338 9 Ag -0.016257 10 Ag -0.025191 11 N -0.352148 12 C 0.129499 13 C 0.129483 14 C 0.022748 15 H 0.000000 16 C 0.020303 17 H 0.000000 18 C 0.108577 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16645.5514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0054 Y= -0.0015 Z= -8.5533 Tot= 8.5533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -242.3920 YY= -238.0657 ZZ= -225.9360 XY= 0.0606 XZ= 0.0558 YZ= -0.0396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9275 YY= -2.6011 ZZ= 9.5286 XY= 0.0606 XZ= 0.0558 YZ= -0.0396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2844 YYY= 0.0963 ZZZ= -2057.2973 XYY= -0.0709 XXY= 0.0412 XXZ= -681.0030 XZZ= -0.2389 YZZ= -0.2734 YYZ= -582.5729 XYZ= -0.1453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2686.6039 YYYY= -2294.2975 ZZZZ=-23852.0716 XXXY= -0.0782 XXXZ= -4.2710 YYYX= -0.4260 YYYZ= -1.4587 ZZZX= -1.9199 ZZZY= -3.8935 XXYY= -844.8423 XXZZ= -4647.4885 YYZZ= -4420.6188 XXYZ= -0.4795 YYXZ= -1.3318 ZZXY= 0.9625 N-N= 3.261272952252D+03 E-N=-1.024123662217D+04 KE= 7.920095317446D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.37373 0.48308 113 O -0.25605 0.61656 114 O -0.20812 0.62105 115 O -0.20746 0.61827 116 O -0.14716 0.56481 117 V 0.00640 0.32974 118 V 0.00742 0.33013 119 V 0.01623 0.28210 120 V 0.01624 0.28581 121 V 0.02243 0.17988 Total kinetic energy from orbitals= 7.919685818031D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Aug 9 02:06:18 2008, MaxMem= 1009254400 cpu: 7.0 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A045\SP\RCIS-FC\LANL2DZ\C5H5Ag10N1\VASILIY.ZNAMENSKIY\09-Aug- 2008\0\\#p CIS(NStates=100)/lanl2dz Geom=AllCheck Guess=TCheck Pop=Reg ular nosymm Density\\Ag10pyr\\0,1\Ag,0,-0.0066555101,-0.0029777755,0.1 981713157\Ag,0,0.0061366457,0.0036852731,7.1239620566\Ag,0,1.987469351 6,-0.0009370168,4.8930573494\Ag,0,-1.9836436967,0.0005527692,4.8957881 252\Ag,0,0.0010483392,-2.0123413024,4.8903795832\Ag,0,1.4005625737,-1. 4021199638,2.4339368016\Ag,0,-1.4022719119,-1.4006223341,2.4355706143\ Ag,0,-1.4018562203,1.4012673662,2.4358840485\Ag,0,1.4010858355,1.40002 97299,2.433963416\Ag,0,0.0024238049,2.0121897393,4.8904595302\N,0,-0.0 035334816,-0.0006885609,-2.2941436324\C,0,-1.1602403033,-0.0059042224, -2.9869646731\C,0,1.1543784984,0.0049585021,-2.9772245325\C,0,-1.20190 43535,-0.0057631363,-4.3816869923\H,0,-2.0716123797,-0.0103550106,-2.3 968780645\C,0,1.2039603773,0.0055830327,-4.3711626109\H,0,2.0614757212 ,0.0089601456,-2.3810694919\C,0,0.002028373,0.0001305132,-5.0877735697 \H,0,-2.1582138152,-0.0100934498,-4.8961307624\H,0,2.1637440127,0.0102 352829,-4.8789681361\H,0,0.0055034884,0.0003368759,-6.1744683998\\Vers ion=AM64L-G03RevD.02\HF=-1695.6705336\MP2=-1697.2880161\RMSD=2.848e-09 \Thermal=0.\Dipole=-0.0021368,-0.0005818,-3.365135\PG=C01 [X(C5H5Ag10N 1)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 15 hours 35 minutes 38.2 seconds. File lengths (MBytes): RWF= 50846 Int= 0 D2E= 0 Chk= 335 Scr= 1 Normal termination of Gaussian 03 at Sat Aug 9 02:09:56 2008.