Entering Gaussian System, Link 0=/Applications/g16/g16 Input=/Users/hrzepa/Downloads/BO-1212.gjf Output=/Users/hrzepa/Downloads/BO-1212.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-68181.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 68182. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64M-G16RevC.01 3-Jul-2019 5-Jun-2021 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=12GB %Chk=BO-1212.chk ---------------------------------------------------------------------- #P CASSCF(12,12,nroot=1)/gen opt pop=NOAB density=current output=wfn s cf(conver=10,maxcycles=1024) ---------------------------------------------------------------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,25=1,71=1,116=101/1,2,3; 4/17=12,18=12/1,5; 5/5=2,6=10,7=1024,28=1,38=5/10; 6/7=2,8=2,9=2,10=2,22=-1,28=1,31=2/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99/6=1100/99; 2/9=110/2; 3/5=7,6=1,25=1,71=1,82=7,116=101/1,2,3; 4/5=5,16=3,17=12,18=12,69=1/1,5; 5/5=2,6=10,7=1024,23=1,28=1,38=5/10; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1,31=2/1; 99/6=1100,9=1/99; Leave Link 1 at Sat Jun 5 14:39:03 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.1 (Enter /Applications/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 B 0. 0. 0. O 0. 0. 1.20217 ITRead= 0 0 MicOpt= -1 -1 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 11 16 AtmWgt= 11.0093053 15.9949146 NucSpn= 3 0 AtZEff= -0.0000000 -0.0000000 NQMom= 4.0590000 0.0000000 NMagM= 2.6886370 0.0000000 AtZNuc= 5.0000000 8.0000000 Leave Link 101 at Sat Jun 5 14:39:04 2021, MaxMem= 1610612736 cpu: 2.6 elap: 1.3 (Enter /Applications/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jun 5 14:39:04 2021, MaxMem= 1610612736 cpu: 0.1 elap: 0.2 (Enter /Applications/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.202170 --------------------------------------------------------------------- Stoichiometry BO(1+) Framework group C*V[C*(BO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.739797 2 8 0 0.000000 0.000000 0.462373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.6259776 53.6259776 Leave Link 202 at Sat Jun 5 14:39:04 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.0 (Enter /Applications/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 5 1.00 Exponent= 8.3931830086D+02 Coefficients= -5.5929201074D-03 Exponent= 1.2626464843D+02 Coefficients= -4.1565520771D-02 Exponent= 2.8620600763D+01 Coefficients= -1.8299816983D-01 Exponent= 7.8793722710D+00 Coefficients= -4.6540391866D-01 Exponent= 2.4088857172D+00 Coefficients= -4.4173884791D-01 S 1 1.00 Exponent= 2.5105109036D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 8.3648866069D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 4.2351565332D-02 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 6.0332223619D+00 Coefficients= -3.5603672456D-02 Exponent= 1.2499157866D+00 Coefficients= -1.9895775769D-01 Exponent= 3.3871676350D-01 Coefficients= -5.0850202618D-01 P 1 1.00 Exponent= 9.6415632351D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 5.0000000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 7.4392443101D-02 Coefficients= 1.0000000000D+00 **** Centers: 2 S 5 1.00 Exponent= 2.2661767785D+03 Coefficients= -5.3431809926D-03 Exponent= 3.4087010191D+02 Coefficients= -3.9890039230D-02 Exponent= 7.7363135167D+01 Coefficients= -1.7853911985D-01 Exponent= 2.1479644940D+01 Coefficients= -4.6427684959D-01 Exponent= 6.6589433124D+00 Coefficients= -4.4309745172D-01 S 1 1.00 Exponent= 8.0975975668D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 2.5530772234D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.6572453250D-02 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 1.7721504317D+01 Coefficients= 4.3394573193D-02 Exponent= 3.8635505440D+00 Coefficients= 2.3094120765D-01 Exponent= 1.0480920883D+00 Coefficients= 5.1375311064D-01 P 1 1.00 Exponent= 2.7641544411D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 6.9002276350D-02 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.2000000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.7992024323D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 43 basis functions, 67 primitive gaussians, 47 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 17.6074003151 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Jun 5 14:39:04 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.1 (Enter /Applications/g16/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. NBasis= 43 RedAO= T EigKep= 9.57D-04 NBF= 21 4 9 9 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 9 9 Leave Link 302 at Sat Jun 5 14:39:04 2021, MaxMem= 1610612736 cpu: 1.2 elap: 0.2 (Enter /Applications/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jun 5 14:39:05 2021, MaxMem= 1610612736 cpu: 0.4 elap: 0.1 (Enter /Applications/g16/l401.exe) ExpMin= 4.24D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -99.1565661649948 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Sat Jun 5 14:39:05 2021, MaxMem= 1610612736 cpu: 2.1 elap: 0.3 (Enter /Applications/g16/l405.exe) In MySME. ITyp,IWrit 1 0 In MySME. ITyp,IWrit 1 0 Total number of active electrons 12 Total number of active orbitals 12 Number of Alpha electrons 6 Number of Beta electrons 6 IEnd,MeIgot for IE vector 61610612730 Number of Alpha strings 924 Number of Beta strings 924 Number of configurations 427350 SME calculated on fly RWF file will be 16 Words long Len28= 16 LenMCI= 60. Leave Link 405 at Sat Jun 5 14:39:05 2021, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /Applications/g16/l510.exe) Enter MCSCF program. NBasis= 43 NCore= 0 NVal= 12 NVirt= 31 IFrame=1 Acc= 1.00D-10. Memory needed for Incore Integrals: 1403919 Integrals KEPT IN MEMORY IBUJAK length= 178224 Integral file not found: evaluate integrals FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 DiagDN has N= 500 LTot= 1530 but NE2= 249 cannot use DSYEVD. Store on disk first 2 roots ( 1) Eigenvalue -99.01967477 ( 1) 0.8006073 ( 407)-0.4216266 ( 46) 0.2707043 ( 4)-0.2628797 ( 55)-0.0638643 ( 6)-0.0626000 ( 3571)-0.0602136 ( 48) 0.0513726 ( 79) 0.0492644 ( 497) 0.0464236 ( 473) 0.0457777 ( 437)-0.0448820 ( 529)-0.0424135 ( 409)-0.0358343 ( 416) 0.0349965 ( 496)-0.0277898 ( 465)-0.0273488 ( 40) 0.0267243 ( 1285)-0.0252112 ( 172) 0.0247878 ( 36)-0.0246559 ( 598)-0.0244938 ( 3)-0.0238685 ( 181) 0.0222696 ( 174)-0.0221673 ( 435)-0.0216930 ( 2081)-0.0214586 ( 3917)-0.0201697 ( 1278) 0.0201301 ( 605) 0.0199342 ( 525) 0.0167544 ( 499) 0.0167274 ( 506)-0.0165897 ( 1432) 0.0145634 ( 425)-0.0130874 ( 821) 0.0123861 ( 1712)-0.0117801 ( 1276) 0.0105572 ( 3599)-0.0102200 ( 5996) 0.0093020 ( 596)-0.0089058 ( 74)-0.0087810 ( 17)-0.0084699 ( 3583)-0.0082149 ( 10)-0.0081198 ( 45)-0.0081141 ( 592)-0.0080655 ( 3749) 0.0080017 ( 862) 0.0077525 ( 1771)-0.0077158 ( Davidson Disk Diagonalization is being used: MVecIn= 2 MSekIn= 2 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 2 IFact= 2 FinIt=F NRoot= 2 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 2 Eigenvalues at current iteration: Root 1 : -99.019674773473870 Root 2 : -98.985837582353370 DEMax= 0.00D+00 State 1 2nd order lowering -0.448368205764E-03 norm 3.20D-03 State 2 2nd order lowering -0.379983863424E-03 norm 2.93D-03 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.005271374298110 Eigenvalues at current iteration: Root 1 : -99.022768671411900 Change is -0.003093897938030 DEMax= 3.09D-03 State 1 2nd order lowering -0.389081453621E-03 norm 2.81D-03 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.004885345985677 Eigenvalues at current iteration: Root 1 : -99.024504581532340 Change is -0.001735910120445 DEMax= 1.74D-03 State 1 2nd order lowering -0.201334436847E-03 norm 1.94D-03 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.001956841498637 Eigenvalues at current iteration: Root 1 : -99.025064188812930 Change is -0.000559607280593 DEMax= 5.60D-04 State 1 2nd order lowering -0.862291124150E-04 norm 1.32D-03 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.002239584679871 Eigenvalues at current iteration: Root 1 : -99.025510562580170 Change is -0.000446373767232 DEMax= 4.46D-04 State 1 2nd order lowering -0.198791032865E-04 norm 6.44D-04 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.000816924122793 Eigenvalues at current iteration: Root 1 : -99.025586644170670 Change is -0.000076081590507 DEMax= 7.61D-05 State 1 2nd order lowering -0.137009470098E-04 norm 5.11D-04 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.000758940858096 Eigenvalues at current iteration: Root 1 : -99.025636725318140 Change is -0.000050081147464 DEMax= 5.01D-05 State 1 2nd order lowering -0.101558984059E-04 norm 4.45D-04 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.000825439566815 Eigenvalues at current iteration: Root 1 : -99.025684393013880 Change is -0.000047667695739 DEMax= 4.77D-05 State 1 2nd order lowering -0.337930190641E-05 norm 2.60D-04 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000308797596079 Eigenvalues at current iteration: Root 1 : -99.025695187089920 Change is -0.000010794076047 DEMax= 1.08D-05 State 1 2nd order lowering -0.275252062498E-05 norm 2.27D-04 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000554908722499 Eigenvalues at current iteration: Root 1 : -99.025707335953710 Change is -0.000012148863789 DEMax= 1.21D-05 State 1 2nd order lowering -0.238433323832E-05 norm 2.13D-04 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000568099349319 Eigenvalues at current iteration: Root 1 : -99.025716509790710 Change is -0.000009173837000 DEMax= 9.17D-06 State 1 2nd order lowering -0.121350531946E-05 norm 1.51D-04 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000306253969227 Eigenvalues at current iteration: Root 1 : -99.025720037008140 Change is -0.000003527217430 DEMax= 3.53D-06 State 1 2nd order lowering -0.866318167178E-06 norm 1.29D-04 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000547397613827 Eigenvalues at current iteration: Root 1 : -99.025724738053460 Change is -0.000004701045313 DEMax= 4.70D-06 State 1 2nd order lowering -0.686650657773E-06 norm 1.15D-04 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000320959873133 Eigenvalues at current iteration: Root 1 : -99.025727000516540 Change is -0.000002262463084 DEMax= 2.26D-06 State 1 2nd order lowering -0.542037863882E-06 norm 1.01D-04 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000368336338377 Eigenvalues at current iteration: Root 1 : -99.025729222544430 Change is -0.000002222027888 DEMax= 2.22D-06 State 1 2nd order lowering -0.509172041473E-06 norm 9.69D-05 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000387771107522 Eigenvalues at current iteration: Root 1 : -99.025731072775430 Change is -0.000001850231001 DEMax= 1.85D-06 State 1 2nd order lowering -0.257611744265E-06 norm 6.86D-05 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000197161473728 Eigenvalues at current iteration: Root 1 : -99.025731754507450 Change is -0.000000681732018 DEMax= 6.82D-07 State 1 2nd order lowering -0.162320195451E-06 norm 5.61D-05 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000346049816238 Eigenvalues at current iteration: Root 1 : -99.025732598788610 Change is -0.000000844281161 DEMax= 8.44D-07 State 1 2nd order lowering -0.213709572012E-06 norm 6.20D-05 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000359062808008 Eigenvalues at current iteration: Root 1 : -99.025733325178000 Change is -0.000000726389388 DEMax= 7.26D-07 State 1 2nd order lowering -0.176476616630E-06 norm 5.66D-05 Iteration 20 internal iteration 20 dimension is 22 Root 1 not converged, maximum delta is 0.000355980802675 Eigenvalues at current iteration: Root 1 : -99.025733929983570 Change is -0.000000604805578 DEMax= 6.05D-07 State 1 2nd order lowering -0.134030957402E-06 norm 5.08D-05 Iteration 21 internal iteration 21 dimension is 23 Root 1 not converged, maximum delta is 0.000429111512420 Eigenvalues at current iteration: Root 1 : -99.025734539767110 Change is -0.000000609783541 DEMax= 6.10D-07 State 1 2nd order lowering -0.176673147869E-06 norm 5.60D-05 Iteration 22 internal iteration 22 dimension is 24 Root 1 not converged, maximum delta is 0.000506712275896 Eigenvalues at current iteration: Root 1 : -99.025735186294710 Change is -0.000000646527596 DEMax= 6.47D-07 State 1 2nd order lowering -0.162568562733E-06 norm 5.52D-05 Iteration 23 internal iteration 23 dimension is 25 Root 1 not converged, maximum delta is 0.000607816631528 Eigenvalues at current iteration: Root 1 : -99.025735891429690 Change is -0.000000705134980 DEMax= 7.05D-07 State 1 2nd order lowering -0.194350364853E-06 norm 5.96D-05 Iteration 24 internal iteration 24 dimension is 26 Root 1 not converged, maximum delta is 0.000745761028045 Eigenvalues at current iteration: Root 1 : -99.025736702942880 Change is -0.000000811513189 DEMax= 8.12D-07 State 1 2nd order lowering -0.215838929660E-06 norm 6.23D-05 Iteration 25 internal iteration 25 dimension is 27 Root 1 not converged, maximum delta is 0.000757785320688 Eigenvalues at current iteration: Root 1 : -99.025737491173970 Change is -0.000000788231091 DEMax= 7.88D-07 State 1 2nd order lowering -0.164246648304E-06 norm 5.54D-05 Iteration 26 internal iteration 26 dimension is 28 Root 1 not converged, maximum delta is 0.000597582376807 Eigenvalues at current iteration: Root 1 : -99.025738085284860 Change is -0.000000594110887 DEMax= 5.94D-07 State 1 2nd order lowering -0.155615792393E-06 norm 5.31D-05 Iteration 27 internal iteration 27 dimension is 29 Root 1 not converged, maximum delta is 0.000610197726069 Eigenvalues at current iteration: Root 1 : -99.025738670123030 Change is -0.000000584838176 DEMax= 5.85D-07 State 1 2nd order lowering -0.120183783667E-06 norm 4.63D-05 Iteration 28 internal iteration 28 dimension is 30 Root 1 not converged, maximum delta is 0.000366977472966 Eigenvalues at current iteration: Root 1 : -99.025739010142660 Change is -0.000000340019625 DEMax= 3.40D-07 State 1 2nd order lowering -0.650704973653E-07 norm 3.48D-05 Iteration 29 internal iteration 29 dimension is 31 Root 1 not converged, maximum delta is 0.000240178172994 Eigenvalues at current iteration: Root 1 : -99.025739222501230 Change is -0.000000212358572 DEMax= 2.12D-07 State 1 2nd order lowering -0.582823132627E-07 norm 3.21D-05 Iteration 30 internal iteration 30 dimension is 32 Root 1 not converged, maximum delta is 0.000231808114281 Eigenvalues at current iteration: Root 1 : -99.025739419494020 Change is -0.000000196992787 DEMax= 1.97D-07 State 1 2nd order lowering -0.420861724003E-07 norm 2.74D-05 Iteration 31 internal iteration 31 dimension is 33 Root 1 not converged, maximum delta is 0.000146445735717 Eigenvalues at current iteration: Root 1 : -99.025739539274500 Change is -0.000000119780481 DEMax= 1.20D-07 State 1 2nd order lowering -0.280839890245E-07 norm 2.26D-05 Iteration 32 internal iteration 32 dimension is 34 Root 1 not converged, maximum delta is 0.000120591913186 Eigenvalues at current iteration: Root 1 : -99.025739633983830 Change is -0.000000094709335 DEMax= 9.47D-08 State 1 2nd order lowering -0.225144314770E-07 norm 2.00D-05 Iteration 33 internal iteration 33 dimension is 35 Root 1 not converged, maximum delta is 0.000094186075245 Eigenvalues at current iteration: Root 1 : -99.025739705560470 Change is -0.000000071576636 DEMax= 7.16D-08 State 1 2nd order lowering -0.135437780027E-07 norm 1.57D-05 Iteration 34 internal iteration 34 dimension is 36 Root 1 not converged, maximum delta is 0.000053231468194 Eigenvalues at current iteration: Root 1 : -99.025739744750240 Change is -0.000000039189771 DEMax= 3.92D-08 State 1 2nd order lowering -0.984588287456E-08 norm 1.35D-05 Iteration 35 internal iteration 35 dimension is 37 Root 1 not converged, maximum delta is 0.000053612873651 Eigenvalues at current iteration: Root 1 : -99.025739783201350 Change is -0.000000038451105 DEMax= 3.85D-08 State 1 2nd order lowering -0.778756072466E-08 norm 1.18D-05 Iteration 36 internal iteration 36 dimension is 38 Root 1 not converged, maximum delta is 0.000031849349271 Eigenvalues at current iteration: Root 1 : -99.025739805748530 Change is -0.000000022547184 DEMax= 2.25D-08 State 1 2nd order lowering -0.422536172731E-08 norm 8.79D-06 Iteration 37 internal iteration 37 dimension is 39 Root 1 not converged, maximum delta is 0.000018223606669 Eigenvalues at current iteration: Root 1 : -99.025739818591360 Change is -0.000000012842833 DEMax= 1.28D-08 State 1 2nd order lowering -0.291895203414E-08 norm 7.40D-06 Iteration 38 internal iteration 38 dimension is 40 Root 1 not converged, maximum delta is 0.000021937632055 Eigenvalues at current iteration: Root 1 : -99.025739830380020 Change is -0.000000011788657 DEMax= 1.18D-08 State 1 2nd order lowering -0.234278331053E-08 norm 6.48D-06 Iteration 39 internal iteration 39 dimension is 41 Root 1 not converged, maximum delta is 0.000016056879676 Eigenvalues at current iteration: Root 1 : -99.025739837148860 Change is -0.000000006768843 DEMax= 6.77D-09 State 1 2nd order lowering -0.169958244940E-08 norm 5.60D-06 Iteration 40 internal iteration 40 dimension is 42 Root 1 not converged, maximum delta is 0.000020043124238 Eigenvalues at current iteration: Root 1 : -99.025739843840230 Change is -0.000000006691366 DEMax= 6.69D-09 State 1 2nd order lowering -0.150542550207E-08 norm 5.18D-06 Iteration 41 internal iteration 41 dimension is 43 Root 1 not converged, maximum delta is 0.000016386440984 Eigenvalues at current iteration: Root 1 : -99.025739848407210 Change is -0.000000004566985 DEMax= 4.57D-09 State 1 2nd order lowering -0.985721674841E-09 norm 4.24D-06 Iteration 42 internal iteration 42 dimension is 44 Root 1 not converged, maximum delta is 0.000014024008361 Eigenvalues at current iteration: Root 1 : -99.025739851626130 Change is -0.000000003218915 DEMax= 3.22D-09 State 1 2nd order lowering -0.665503911232E-09 norm 3.52D-06 Iteration 43 internal iteration 43 dimension is 45 Root 1 not converged, maximum delta is 0.000012353835690 Eigenvalues at current iteration: Root 1 : -99.025739853944320 Change is -0.000000002318188 DEMax= 2.32D-09 State 1 2nd order lowering -0.532839194045E-09 norm 3.07D-06 Iteration 44 internal iteration 44 dimension is 46 Root 1 not converged, maximum delta is 0.000010297261946 Eigenvalues at current iteration: Root 1 : -99.025739855561840 Change is -0.000000001617522 DEMax= 1.62D-09 State 1 2nd order lowering -0.330130808719E-09 norm 2.48D-06 Iteration 45 internal iteration 45 dimension is 47 Root 1 not converged, maximum delta is 0.000008862042479 Eigenvalues at current iteration: Root 1 : -99.025739856698340 Change is -0.000000001136499 DEMax= 1.14D-09 State 1 2nd order lowering -0.260667463612E-09 norm 2.19D-06 Iteration 46 internal iteration 46 dimension is 48 Root 1 not converged, maximum delta is 0.000008918094434 Eigenvalues at current iteration: Root 1 : -99.025739857652510 Change is -0.000000000954174 DEMax= 9.54D-10 State 1 2nd order lowering -0.226056810302E-09 norm 2.01D-06 Iteration 47 internal iteration 47 dimension is 49 Root 1 not converged, maximum delta is 0.000007948891335 Eigenvalues at current iteration: Root 1 : -99.025739858387480 Change is -0.000000000734971 DEMax= 7.35D-10 State 1 2nd order lowering -0.139292713428E-09 norm 1.60D-06 Iteration 48 internal iteration 48 dimension is 50 Root 1 not converged, maximum delta is 0.000005612667791 Eigenvalues at current iteration: Root 1 : -99.025739858828770 Change is -0.000000000441290 DEMax= 4.41D-10 State 1 2nd order lowering -0.988189471000E-10 norm 1.35D-06 Iteration 49 internal iteration 49 dimension is 51 Root 1 not converged, maximum delta is 0.000005158141607 Eigenvalues at current iteration: Root 1 : -99.025739859175180 Change is -0.000000000346404 DEMax= 3.46D-10 State 1 2nd order lowering -0.740641899148E-10 norm 1.16D-06 Iteration 50 internal iteration 50 dimension is 52 Root 1 not converged, maximum delta is 0.000004056085379 Eigenvalues at current iteration: Root 1 : -99.025739859411300 Change is -0.000000000236128 DEMax= 2.36D-10 State 1 2nd order lowering -0.509439848122E-10 norm 9.65D-07 Iteration 51 internal iteration 51 dimension is 53 Root 1 not converged, maximum delta is 0.000003326364961 Eigenvalues at current iteration: Root 1 : -99.025739859579770 Change is -0.000000000168470 DEMax= 1.68D-10 State 1 2nd order lowering -0.374268750946E-10 norm 8.23D-07 Iteration 52 internal iteration 52 dimension is 54 Root 1 not converged, maximum delta is 0.000002687961204 Eigenvalues at current iteration: Root 1 : -99.025739859699800 Change is -0.000000000120025 DEMax= 1.20D-10 State 1 2nd order lowering -0.221942971943E-10 norm 6.38D-07 Iteration 53 internal iteration 53 dimension is 55 Root 1 not converged, maximum delta is 0.000001724201289 Eigenvalues at current iteration: Root 1 : -99.025739859766960 Change is -0.000000000067160 DEMax= 6.72D-11 State 1 2nd order lowering -0.159872716850E-10 norm 5.41D-07 Iteration 54 internal iteration 54 dimension is 56 Root 1 not converged, maximum delta is 0.000001684113549 Eigenvalues at current iteration: Root 1 : -99.025739859824400 Change is -0.000000000057440 DEMax= 5.74D-11 State 1 2nd order lowering -0.123245348653E-10 norm 4.68D-07 Iteration 55 internal iteration 55 dimension is 57 Root 1 not converged, maximum delta is 0.000001156962863 Eigenvalues at current iteration: Root 1 : -99.025739859860000 Change is -0.000000000035598 DEMax= 3.56D-11 State 1 2nd order lowering -0.660862398061E-11 norm 3.50D-07 Iteration 56 internal iteration 56 dimension is 58 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.025739859881400 Change is -0.000000000021402 DEMax= 2.14D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.0257398599 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV -0.076585 TOTAL -99.102325 WARNING! : large rotation I J = 11 10 Step scaled by 0.4251802700367238 ITN= 1 MaxIt=*** E= -99.0257398599 DE=-9.90D+01 Acc= 1.00D-10 Lan= 58 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.02573986 ( 1) 0.7926974 ( 407)-0.4304846 ( 46) 0.2707326 ( 4)-0.2627974 ( 55)-0.0633764 ( 3571)-0.0631356 ( 6)-0.0623639 ( 48) 0.0516632 ( 497) 0.0511427 ( 79) 0.0498535 ( 473) 0.0471561 ( 437)-0.0461635 ( 529)-0.0420963 ( 409)-0.0364938 ( 416) 0.0356687 ( 1285)-0.0291102 ( 598)-0.0283053 ( 496)-0.0275513 ( 40) 0.0274550 ( 465)-0.0270605 ( 181) 0.0256780 ( 2081)-0.0256294 ( 174)-0.0255315 ( 1278) 0.0242555 ( 172) 0.0242083 ( 36)-0.0240848 ( 605) 0.0240189 ( 3)-0.0230995 ( 3917)-0.0208805 ( 425)-0.0170679 ( 435)-0.0165427 ( 499) 0.0160982 ( 525) 0.0159780 ( 506)-0.0158944 ( 1432) 0.0155104 ( 190) 0.0135861 ( 821) 0.0115591 ( 1276) 0.0114870 ( 1294)-0.0111687 ( 614) 0.0110479 ( 1304) 0.0109696 ( 1712)-0.0108169 ( 624)-0.0106936 ( 5996) 0.0098062 ( 2090) 0.0097390 ( 3599)-0.0097272 ( 596)-0.0096695 ( 2083)-0.0096655 ( 3919)-0.0088645 ( 3926) 0.0088570 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -98.991390641892080 DEMax= 0.00D+00 State 1 2nd order lowering -0.285037324311E-02 norm 8.27D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.036724710715214 Eigenvalues at current iteration: Root 1 : -99.033108730263720 Change is -0.041718088371638 DEMax= 4.17D-02 State 1 2nd order lowering -0.550736102135E-02 norm 1.02D-02 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.018987898246155 Eigenvalues at current iteration: Root 1 : -99.048997598377810 Change is -0.015888868114089 DEMax= 1.59D-02 State 1 2nd order lowering -0.197945280589E-02 norm 6.25D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.012142761710169 Eigenvalues at current iteration: Root 1 : -99.055990080774990 Change is -0.006992482397180 DEMax= 6.99D-03 State 1 2nd order lowering -0.135586753667E-02 norm 5.30D-03 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.024254392148027 Eigenvalues at current iteration: Root 1 : -99.066217315185530 Change is -0.010227234410536 DEMax= 1.02D-02 State 1 2nd order lowering -0.965967621777E-03 norm 4.37D-03 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.008917212592943 Eigenvalues at current iteration: Root 1 : -99.069306348043670 Change is -0.003089032858142 DEMax= 3.09D-03 State 1 2nd order lowering -0.770181829907E-03 norm 3.84D-03 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.012515534037947 Eigenvalues at current iteration: Root 1 : -99.072982505612490 Change is -0.003676157568819 DEMax= 3.68D-03 State 1 2nd order lowering -0.499288680552E-03 norm 3.14D-03 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.007762249431145 Eigenvalues at current iteration: Root 1 : -99.074781911567020 Change is -0.001799405954529 DEMax= 1.80D-03 State 1 2nd order lowering -0.248158569039E-03 norm 2.20D-03 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.004881156165494 Eigenvalues at current iteration: Root 1 : -99.075611953786900 Change is -0.000830042219889 DEMax= 8.30D-04 State 1 2nd order lowering -0.216784246094E-03 norm 2.03D-03 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.007858586319822 Eigenvalues at current iteration: Root 1 : -99.076646616573610 Change is -0.001034662786708 DEMax= 1.03D-03 State 1 2nd order lowering -0.138373182718E-03 norm 1.62D-03 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.004089445655234 Eigenvalues at current iteration: Root 1 : -99.077052651131470 Change is -0.000406034557855 DEMax= 4.06D-04 State 1 2nd order lowering -0.889432568432E-04 norm 1.28D-03 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.004011353682598 Eigenvalues at current iteration: Root 1 : -99.077344448774210 Change is -0.000291797642745 DEMax= 2.92D-04 State 1 2nd order lowering -0.786518677129E-04 norm 1.21D-03 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.005660127208802 Eigenvalues at current iteration: Root 1 : -99.077662303450350 Change is -0.000317854676140 DEMax= 3.18D-04 State 1 2nd order lowering -0.885684744643E-04 norm 1.22D-03 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.004985701403509 Eigenvalues at current iteration: Root 1 : -99.077896229787580 Change is -0.000233926337231 DEMax= 2.34D-04 State 1 2nd order lowering -0.422463756666E-04 norm 9.16D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.005325591501506 Eigenvalues at current iteration: Root 1 : -99.078084245321210 Change is -0.000188015533624 DEMax= 1.88D-04 State 1 2nd order lowering -0.541987510978E-04 norm 9.82D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.006393460310298 Eigenvalues at current iteration: Root 1 : -99.078274726586600 Change is -0.000190481265392 DEMax= 1.90D-04 State 1 2nd order lowering -0.482522398152E-04 norm 9.35D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.006232376284005 Eigenvalues at current iteration: Root 1 : -99.078434360850250 Change is -0.000159634263653 DEMax= 1.60D-04 State 1 2nd order lowering -0.413803192628E-04 norm 8.73D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.006992500908032 Eigenvalues at current iteration: Root 1 : -99.078590069325190 Change is -0.000155708474935 DEMax= 1.56D-04 State 1 2nd order lowering -0.526243680939E-04 norm 9.69D-04 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.011167473785008 Eigenvalues at current iteration: Root 1 : -99.078817473724750 Change is -0.000227404399567 DEMax= 2.27D-04 State 1 2nd order lowering -0.400935093475E-04 norm 8.67D-04 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.006693712886173 Eigenvalues at current iteration: Root 1 : -99.078942439273890 Change is -0.000124965549134 DEMax= 1.25D-04 State 1 2nd order lowering -0.350223518717E-04 norm 8.04D-04 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.008632124320005 Eigenvalues at current iteration: Root 1 : -99.079091358062560 Change is -0.000148918788668 DEMax= 1.49D-04 State 1 2nd order lowering -0.375995175442E-04 norm 8.28D-04 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.008243437729843 Eigenvalues at current iteration: Root 1 : -99.079225806887050 Change is -0.000134448824497 DEMax= 1.34D-04 State 1 2nd order lowering -0.278348535790E-04 norm 7.09D-04 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.005390618143122 Eigenvalues at current iteration: Root 1 : -99.079309028122580 Change is -0.000083221235528 DEMax= 8.32D-05 State 1 2nd order lowering -0.202232164260E-04 norm 6.19D-04 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.005965332014841 Eigenvalues at current iteration: Root 1 : -99.079395993128360 Change is -0.000086965005778 DEMax= 8.70D-05 State 1 2nd order lowering -0.198142316398E-04 norm 5.96D-04 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.004388912717180 Eigenvalues at current iteration: Root 1 : -99.079457403984120 Change is -0.000061410855764 DEMax= 6.14D-05 State 1 2nd order lowering -0.127118351792E-04 norm 4.91D-04 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.003721594707449 Eigenvalues at current iteration: Root 1 : -99.079507203289780 Change is -0.000049799305657 DEMax= 4.98D-05 State 1 2nd order lowering -0.107088967345E-04 norm 4.45D-04 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.002855040847494 Eigenvalues at current iteration: Root 1 : -99.079544047622680 Change is -0.000036844332897 DEMax= 3.68D-05 State 1 2nd order lowering -0.898135624686E-05 norm 3.97D-04 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.002085869042952 Eigenvalues at current iteration: Root 1 : -99.079570186580570 Change is -0.000026138957892 DEMax= 2.61D-05 State 1 2nd order lowering -0.493887733982E-05 norm 3.08D-04 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.001514775621330 Eigenvalues at current iteration: Root 1 : -99.079588507391340 Change is -0.000018320810767 DEMax= 1.83D-05 State 1 2nd order lowering -0.423068428147E-05 norm 2.74D-04 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.001050742954209 Eigenvalues at current iteration: Root 1 : -99.079600876169640 Change is -0.000012368778300 DEMax= 1.24D-05 State 1 2nd order lowering -0.250453937334E-05 norm 2.15D-04 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000712598851839 Eigenvalues at current iteration: Root 1 : -99.079609020898620 Change is -0.000008144728980 DEMax= 8.14D-06 State 1 2nd order lowering -0.157170718456E-05 norm 1.70D-04 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000427920102057 Eigenvalues at current iteration: Root 1 : -99.079613766627490 Change is -0.000004745728873 DEMax= 4.75D-06 State 1 2nd order lowering -0.103788583555E-05 norm 1.37D-04 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000304117253780 Eigenvalues at current iteration: Root 1 : -99.079617036515590 Change is -0.000003269888097 DEMax= 3.27D-06 State 1 2nd order lowering -0.646429862937E-06 norm 1.09D-04 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000207648535741 Eigenvalues at current iteration: Root 1 : -99.079619111730850 Change is -0.000002075215264 DEMax= 2.08D-06 State 1 2nd order lowering -0.438630546644E-06 norm 9.06D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000220482015387 Eigenvalues at current iteration: Root 1 : -99.079620703690070 Change is -0.000001591959219 DEMax= 1.59D-06 State 1 2nd order lowering -0.355955377265E-06 norm 8.04D-05 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000202059126343 Eigenvalues at current iteration: Root 1 : -99.079621828928420 Change is -0.000001125238356 DEMax= 1.13D-06 State 1 2nd order lowering -0.208524618496E-06 norm 6.26D-05 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000169456966822 Eigenvalues at current iteration: Root 1 : -99.079622535020460 Change is -0.000000706092038 DEMax= 7.06D-07 State 1 2nd order lowering -0.183438565256E-06 norm 5.78D-05 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000200525715607 Eigenvalues at current iteration: Root 1 : -99.079623204133940 Change is -0.000000669113476 DEMax= 6.69D-07 State 1 2nd order lowering -0.132709968980E-06 norm 4.95D-05 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000155261645269 Eigenvalues at current iteration: Root 1 : -99.079623626593090 Change is -0.000000422459152 DEMax= 4.22D-07 State 1 2nd order lowering -0.927506606692E-07 norm 4.16D-05 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000148672803564 Eigenvalues at current iteration: Root 1 : -99.079623958119440 Change is -0.000000331526351 DEMax= 3.32D-07 State 1 2nd order lowering -0.694232818950E-07 norm 3.59D-05 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000127508898616 Eigenvalues at current iteration: Root 1 : -99.079624195806840 Change is -0.000000237687402 DEMax= 2.38D-07 State 1 2nd order lowering -0.479897281088E-07 norm 2.94D-05 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000087657121462 Eigenvalues at current iteration: Root 1 : -99.079624333022250 Change is -0.000000137215409 DEMax= 1.37D-07 State 1 2nd order lowering -0.296512855589E-07 norm 2.37D-05 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000086418495386 Eigenvalues at current iteration: Root 1 : -99.079624444315640 Change is -0.000000111293389 DEMax= 1.11D-07 State 1 2nd order lowering -0.246498221130E-07 norm 2.10D-05 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000066144819247 Eigenvalues at current iteration: Root 1 : -99.079624517081570 Change is -0.000000072765928 DEMax= 7.28D-08 State 1 2nd order lowering -0.151940417091E-07 norm 1.69D-05 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000057566863731 Eigenvalues at current iteration: Root 1 : -99.079624570185800 Change is -0.000000053104230 DEMax= 5.31D-08 State 1 2nd order lowering -0.117559495737E-07 norm 1.48D-05 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000051933649762 Eigenvalues at current iteration: Root 1 : -99.079624611270220 Change is -0.000000041084419 DEMax= 4.11D-08 State 1 2nd order lowering -0.889271308522E-08 norm 1.26D-05 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000037929005354 Eigenvalues at current iteration: Root 1 : -99.079624637483900 Change is -0.000000026213684 DEMax= 2.62D-08 State 1 2nd order lowering -0.502266953854E-08 norm 9.82D-06 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000031355732865 Eigenvalues at current iteration: Root 1 : -99.079624655936610 Change is -0.000000018452710 DEMax= 1.85D-08 State 1 2nd order lowering -0.431116317385E-08 norm 8.81D-06 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000025567121129 Eigenvalues at current iteration: Root 1 : -99.079624669230470 Change is -0.000000013293857 DEMax= 1.33D-08 State 1 2nd order lowering -0.277762382125E-08 norm 7.20D-06 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000020485285823 Eigenvalues at current iteration: Root 1 : -99.079624678620790 Change is -0.000000009390320 DEMax= 9.39D-09 State 1 2nd order lowering -0.184785957385E-08 norm 5.87D-06 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000014616707912 Eigenvalues at current iteration: Root 1 : -99.079624684555580 Change is -0.000000005934794 DEMax= 5.93D-09 State 1 2nd order lowering -0.129821488483E-08 norm 4.85D-06 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000010885491487 Eigenvalues at current iteration: Root 1 : -99.079624688507540 Change is -0.000000003951953 DEMax= 3.95D-09 State 1 2nd order lowering -0.786580212134E-09 norm 3.84D-06 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000008106712722 Eigenvalues at current iteration: Root 1 : -99.079624691123240 Change is -0.000000002615707 DEMax= 2.62D-09 State 1 2nd order lowering -0.585828144864E-09 norm 3.26D-06 Iteration 54 internal iteration 54 dimension is 54 Root 1 not converged, maximum delta is 0.000006243551546 Eigenvalues at current iteration: Root 1 : -99.079624692945980 Change is -0.000000001822741 DEMax= 1.82D-09 State 1 2nd order lowering -0.368173102397E-09 norm 2.61D-06 Iteration 55 internal iteration 55 dimension is 55 Root 1 not converged, maximum delta is 0.000004309409109 Eigenvalues at current iteration: Root 1 : -99.079624694086530 Change is -0.000000001140549 DEMax= 1.14D-09 State 1 2nd order lowering -0.211712069797E-09 norm 1.98D-06 Iteration 56 internal iteration 56 dimension is 56 Root 1 not converged, maximum delta is 0.000002741895063 Eigenvalues at current iteration: Root 1 : -99.079624694708880 Change is -0.000000000622350 DEMax= 6.22D-10 State 1 2nd order lowering -0.133775315585E-09 norm 1.58D-06 Iteration 57 internal iteration 57 dimension is 57 Root 1 not converged, maximum delta is 0.000002633595482 Eigenvalues at current iteration: Root 1 : -99.079624695163800 Change is -0.000000000454918 DEMax= 4.55D-10 State 1 2nd order lowering -0.938248861914E-10 norm 1.32D-06 Iteration 58 internal iteration 58 dimension is 58 Root 1 not converged, maximum delta is 0.000002207034119 Eigenvalues at current iteration: Root 1 : -99.079624695459970 Change is -0.000000000296168 DEMax= 2.96D-10 State 1 2nd order lowering -0.591749107408E-10 norm 1.04D-06 Iteration 59 internal iteration 59 dimension is 59 Root 1 not converged, maximum delta is 0.000001683465439 Eigenvalues at current iteration: Root 1 : -99.079624695634100 Change is -0.000000000174126 DEMax= 1.74D-10 State 1 2nd order lowering -0.336222836976E-10 norm 7.96D-07 Iteration 60 internal iteration 60 dimension is 60 Root 1 not converged, maximum delta is 0.000001459805506 Eigenvalues at current iteration: Root 1 : -99.079624695747030 Change is -0.000000000112934 DEMax= 1.13D-10 State 1 2nd order lowering -0.220715995705E-10 norm 6.42D-07 Iteration 61 internal iteration 61 dimension is 61 Root 1 not converged, maximum delta is 0.000001233875914 Eigenvalues at current iteration: Root 1 : -99.079624695819830 Change is -0.000000000072802 DEMax= 7.28D-11 State 1 2nd order lowering -0.164653180392E-10 norm 5.52D-07 Iteration 62 internal iteration 62 dimension is 62 Root 1 not converged, maximum delta is 0.000001189671907 Eigenvalues at current iteration: Root 1 : -99.079624695875960 Change is -0.000000000056133 DEMax= 5.61D-11 State 1 2nd order lowering -0.118935232898E-10 norm 4.67D-07 Iteration 63 internal iteration 63 dimension is 63 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.079624695913490 Change is -0.000000000037531 DEMax= 3.75D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.0796246959 Full Convergence on CI vector WARNING! : large rotation I J = 11 10 Step scaled by 0.5411064123541691 ITN= 2 MaxIt=*** E= -99.0796246959 DE=-5.39D-02 Acc= 1.00D-10 Lan= 63 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.07962470 ( 1)-0.9104846 ( 407) 0.2036979 ( 4) 0.1572176 ( 46)-0.1571677 ( 55) 0.0943357 ( 6) 0.0928762 ( 48)-0.0878687 ( 416)-0.0841259 ( 409) 0.0841192 ( 435) 0.0711264 ( 172)-0.0540415 ( 473)-0.0481999 ( 437) 0.0475756 ( 79)-0.0396983 ( 497)-0.0390575 ( 596)-0.0365437 ( 1276) 0.0359260 ( 40)-0.0338271 ( 506) 0.0319679 ( 499)-0.0317303 ( 525)-0.0316427 ( 3926)-0.0301591 ( 3919) 0.0299683 ( 496) 0.0290919 ( 465) 0.0287241 ( 36) 0.0243512 ( 3) 0.0240493 ( 3917) 0.0237202 ( 3571) 0.0225482 ( 821)-0.0214534 ( 1712) 0.0209434 ( 88) 0.0206140 ( 3945) 0.0202930 ( 3599) 0.0184112 ( 190)-0.0183963 ( 1294) 0.0173314 ( 614)-0.0171059 ( 3753)-0.0168568 ( 3661) 0.0165135 ( 2081) 0.0164260 ( 528) 0.0161143 ( 3829)-0.0160066 ( 2090)-0.0154010 ( 2083) 0.0151803 ( 3948)-0.0138697 ( 592) 0.0137314 ( 4754) 0.0134548 ( 6671)-0.0133024 ( 10297) 0.0130598 ( 4005) 0.0127686 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.069341398916040 DEMax= 0.00D+00 State 1 2nd order lowering -0.182422312015E-02 norm 6.59D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.028035650345605 Eigenvalues at current iteration: Root 1 : -99.091814705674810 Change is -0.022473306758769 DEMax= 2.25D-02 State 1 2nd order lowering -0.309662806632E-02 norm 7.61D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.014944504930275 Eigenvalues at current iteration: Root 1 : -99.100796875030470 Change is -0.008982169355662 DEMax= 8.98D-03 State 1 2nd order lowering -0.108833428281E-02 norm 4.60D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.008374057329055 Eigenvalues at current iteration: Root 1 : -99.104404921823710 Change is -0.003608046793246 DEMax= 3.61D-03 State 1 2nd order lowering -0.548653339739E-03 norm 3.39D-03 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.011676136403035 Eigenvalues at current iteration: Root 1 : -99.108010079667760 Change is -0.003605157844049 DEMax= 3.61D-03 State 1 2nd order lowering -0.351091702857E-03 norm 2.62D-03 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.004414151578784 Eigenvalues at current iteration: Root 1 : -99.109077967569530 Change is -0.001067887901769 DEMax= 1.07D-03 State 1 2nd order lowering -0.252942984505E-03 norm 2.21D-03 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.006144111824684 Eigenvalues at current iteration: Root 1 : -99.110268084474400 Change is -0.001190116904866 DEMax= 1.19D-03 State 1 2nd order lowering -0.137235045838E-03 norm 1.65D-03 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.002997670689613 Eigenvalues at current iteration: Root 1 : -99.110720301859740 Change is -0.000452217385345 DEMax= 4.52D-04 State 1 2nd order lowering -0.665306308655E-04 norm 1.13D-03 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.001999794792868 Eigenvalues at current iteration: Root 1 : -99.110938024243510 Change is -0.000217722383766 DEMax= 2.18D-04 State 1 2nd order lowering -0.552821113609E-04 norm 1.03D-03 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.003387506724593 Eigenvalues at current iteration: Root 1 : -99.111221747875160 Change is -0.000283723631654 DEMax= 2.84D-04 State 1 2nd order lowering -0.400039345291E-04 norm 8.61D-04 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.001573585190840 Eigenvalues at current iteration: Root 1 : -99.111326084490510 Change is -0.000104336615351 DEMax= 1.04D-04 State 1 2nd order lowering -0.212104320949E-04 norm 6.30D-04 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.001442388005731 Eigenvalues at current iteration: Root 1 : -99.111396297420260 Change is -0.000070212929742 DEMax= 7.02D-05 State 1 2nd order lowering -0.165919608841E-04 norm 5.61D-04 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.002045623999332 Eigenvalues at current iteration: Root 1 : -99.111462171069150 Change is -0.000065873648893 DEMax= 6.59D-05 State 1 2nd order lowering -0.187659947881E-04 norm 5.68D-04 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.002090526702622 Eigenvalues at current iteration: Root 1 : -99.111516116970930 Change is -0.000053945901783 DEMax= 5.39D-05 State 1 2nd order lowering -0.899667533267E-05 norm 4.21D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.001793358606518 Eigenvalues at current iteration: Root 1 : -99.111551612421100 Change is -0.000035495450163 DEMax= 3.55D-05 State 1 2nd order lowering -0.947711216254E-05 norm 4.13D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.001848767073514 Eigenvalues at current iteration: Root 1 : -99.111583391358340 Change is -0.000031778937242 DEMax= 3.18D-05 State 1 2nd order lowering -0.699304655507E-05 norm 3.62D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.001696049528634 Eigenvalues at current iteration: Root 1 : -99.111607266550370 Change is -0.000023875192028 DEMax= 2.39D-05 State 1 2nd order lowering -0.586716951403E-05 norm 3.29D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.001735706803445 Eigenvalues at current iteration: Root 1 : -99.111627139386300 Change is -0.000019872835935 DEMax= 1.99D-05 State 1 2nd order lowering -0.619751711479E-05 norm 3.34D-04 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.002408130787290 Eigenvalues at current iteration: Root 1 : -99.111650829753880 Change is -0.000023690367584 DEMax= 2.37D-05 State 1 2nd order lowering -0.461475487041E-05 norm 2.92D-04 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.001603161169441 Eigenvalues at current iteration: Root 1 : -99.111664331284460 Change is -0.000013501530574 DEMax= 1.35D-05 State 1 2nd order lowering -0.410180006497E-05 norm 2.77D-04 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.002616876526915 Eigenvalues at current iteration: Root 1 : -99.111683497756730 Change is -0.000019166472271 DEMax= 1.92D-05 State 1 2nd order lowering -0.523557014297E-05 norm 3.09D-04 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.002813894412209 Eigenvalues at current iteration: Root 1 : -99.111702407226290 Change is -0.000018909469560 DEMax= 1.89D-05 State 1 2nd order lowering -0.437259661388E-05 norm 2.83D-04 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.002324210197238 Eigenvalues at current iteration: Root 1 : -99.111716816940510 Change is -0.000014409714225 DEMax= 1.44D-05 State 1 2nd order lowering -0.355274122089E-05 norm 2.62D-04 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.002931075854427 Eigenvalues at current iteration: Root 1 : -99.111733634654510 Change is -0.000016817713998 DEMax= 1.68D-05 State 1 2nd order lowering -0.429148678611E-05 norm 2.77D-04 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.002540902947430 Eigenvalues at current iteration: Root 1 : -99.111747567512710 Change is -0.000013932858195 DEMax= 1.39D-05 State 1 2nd order lowering -0.292870797932E-05 norm 2.35D-04 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.002022843844246 Eigenvalues at current iteration: Root 1 : -99.111758179957620 Change is -0.000010612444910 DEMax= 1.06D-05 State 1 2nd order lowering -0.254217464042E-05 norm 2.14D-04 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.001507492459288 Eigenvalues at current iteration: Root 1 : -99.111765838538400 Change is -0.000007658580785 DEMax= 7.66D-06 State 1 2nd order lowering -0.166444816274E-05 norm 1.76D-04 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.001153369549949 Eigenvalues at current iteration: Root 1 : -99.111771523440510 Change is -0.000005684902106 DEMax= 5.68D-06 State 1 2nd order lowering -0.957008325759E-06 norm 1.36D-04 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000720999467382 Eigenvalues at current iteration: Root 1 : -99.111774966601790 Change is -0.000003443161276 DEMax= 3.44D-06 State 1 2nd order lowering -0.841626341230E-06 norm 1.22D-04 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000532979207318 Eigenvalues at current iteration: Root 1 : -99.111777451454840 Change is -0.000002484853056 DEMax= 2.48D-06 State 1 2nd order lowering -0.477149431035E-06 norm 9.49D-05 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000355921123254 Eigenvalues at current iteration: Root 1 : -99.111779063574430 Change is -0.000001612119590 DEMax= 1.61D-06 State 1 2nd order lowering -0.376138924075E-06 norm 8.32D-05 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000289404259453 Eigenvalues at current iteration: Root 1 : -99.111780341495970 Change is -0.000001277921541 DEMax= 1.28D-06 State 1 2nd order lowering -0.319994116975E-06 norm 7.67D-05 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000266638440772 Eigenvalues at current iteration: Root 1 : -99.111781496317860 Change is -0.000001154821888 DEMax= 1.15D-06 State 1 2nd order lowering -0.217724924054E-06 norm 6.39D-05 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000186028484934 Eigenvalues at current iteration: Root 1 : -99.111782205187740 Change is -0.000000708869877 DEMax= 7.09D-07 State 1 2nd order lowering -0.147387861985E-06 norm 5.26D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000155129856004 Eigenvalues at current iteration: Root 1 : -99.111782728807730 Change is -0.000000523619988 DEMax= 5.24D-07 State 1 2nd order lowering -0.129013900673E-06 norm 4.83D-05 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000131050556648 Eigenvalues at current iteration: Root 1 : -99.111783143311470 Change is -0.000000414503745 DEMax= 4.15D-07 State 1 2nd order lowering -0.736392362905E-07 norm 3.69D-05 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000070427532753 Eigenvalues at current iteration: Root 1 : -99.111783360673510 Change is -0.000000217362043 DEMax= 2.17D-07 State 1 2nd order lowering -0.495405743748E-07 norm 3.03D-05 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000064238894515 Eigenvalues at current iteration: Root 1 : -99.111783529883600 Change is -0.000000169210082 DEMax= 1.69D-07 State 1 2nd order lowering -0.298610945288E-07 norm 2.35D-05 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000044510260601 Eigenvalues at current iteration: Root 1 : -99.111783617999310 Change is -0.000000088115712 DEMax= 8.81D-08 State 1 2nd order lowering -0.193088364509E-07 norm 1.90D-05 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000046770083066 Eigenvalues at current iteration: Root 1 : -99.111783687015060 Change is -0.000000069015755 DEMax= 6.90D-08 State 1 2nd order lowering -0.146612715055E-07 norm 1.64D-05 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000039790201268 Eigenvalues at current iteration: Root 1 : -99.111783732461860 Change is -0.000000045446797 DEMax= 4.54D-08 State 1 2nd order lowering -0.946068218262E-08 norm 1.32D-05 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000033355444356 Eigenvalues at current iteration: Root 1 : -99.111783761650430 Change is -0.000000029188570 DEMax= 2.92D-08 State 1 2nd order lowering -0.618448711134E-08 norm 1.09D-05 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000036719666368 Eigenvalues at current iteration: Root 1 : -99.111783786155900 Change is -0.000000024505468 DEMax= 2.45D-08 State 1 2nd order lowering -0.655221313026E-08 norm 1.08D-05 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000038336749681 Eigenvalues at current iteration: Root 1 : -99.111783807743790 Change is -0.000000021587894 DEMax= 2.16D-08 State 1 2nd order lowering -0.433007011205E-08 norm 9.07D-06 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000032431818831 Eigenvalues at current iteration: Root 1 : -99.111783823107870 Change is -0.000000015364080 DEMax= 1.54D-08 State 1 2nd order lowering -0.349840353343E-08 norm 8.04D-06 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000028779938058 Eigenvalues at current iteration: Root 1 : -99.111783834959970 Change is -0.000000011852094 DEMax= 1.19D-08 State 1 2nd order lowering -0.255301036029E-08 norm 6.86D-06 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000022884667536 Eigenvalues at current iteration: Root 1 : -99.111783843291060 Change is -0.000000008331099 DEMax= 8.33D-09 State 1 2nd order lowering -0.168198261813E-08 norm 5.62D-06 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000017212959070 Eigenvalues at current iteration: Root 1 : -99.111783848856480 Change is -0.000000005565411 DEMax= 5.57D-09 State 1 2nd order lowering -0.124086183234E-08 norm 4.75D-06 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000013054859312 Eigenvalues at current iteration: Root 1 : -99.111783852669380 Change is -0.000000003812900 DEMax= 3.81D-09 State 1 2nd order lowering -0.706789659205E-09 norm 3.66D-06 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000009037758891 Eigenvalues at current iteration: Root 1 : -99.111783855034050 Change is -0.000000002364672 DEMax= 2.36D-09 State 1 2nd order lowering -0.513649354929E-09 norm 3.07D-06 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000007062891498 Eigenvalues at current iteration: Root 1 : -99.111783856623570 Change is -0.000000001589527 DEMax= 1.59D-09 State 1 2nd order lowering -0.341919342471E-09 norm 2.51D-06 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000005771138731 Eigenvalues at current iteration: Root 1 : -99.111783857702520 Change is -0.000000001078945 DEMax= 1.08D-09 State 1 2nd order lowering -0.194796947869E-09 norm 1.90D-06 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000003765649338 Eigenvalues at current iteration: Root 1 : -99.111783858271440 Change is -0.000000000568917 DEMax= 5.69D-10 State 1 2nd order lowering -0.115268970630E-09 norm 1.47D-06 Iteration 54 internal iteration 54 dimension is 54 Root 1 not converged, maximum delta is 0.000003216941374 Eigenvalues at current iteration: Root 1 : -99.111783858653170 Change is -0.000000000381732 DEMax= 3.82D-10 State 1 2nd order lowering -0.816892434457E-10 norm 1.23D-06 Iteration 55 internal iteration 55 dimension is 55 Root 1 not converged, maximum delta is 0.000002856273374 Eigenvalues at current iteration: Root 1 : -99.111783858923630 Change is -0.000000000270461 DEMax= 2.70D-10 State 1 2nd order lowering -0.528639401177E-10 norm 9.87D-07 Iteration 56 internal iteration 56 dimension is 56 Root 1 not converged, maximum delta is 0.000002151491694 Eigenvalues at current iteration: Root 1 : -99.111783859085410 Change is -0.000000000161776 DEMax= 1.62D-10 State 1 2nd order lowering -0.334463748956E-10 norm 7.94D-07 Iteration 57 internal iteration 57 dimension is 57 Root 1 not converged, maximum delta is 0.000001965102501 Eigenvalues at current iteration: Root 1 : -99.111783859201470 Change is -0.000000000116060 DEMax= 1.16D-10 State 1 2nd order lowering -0.251987763578E-10 norm 6.81D-07 Iteration 58 internal iteration 58 dimension is 58 Root 1 not converged, maximum delta is 0.000001668064136 Eigenvalues at current iteration: Root 1 : -99.111783859281350 Change is -0.000000000079879 DEMax= 7.99D-11 State 1 2nd order lowering -0.161995318639E-10 norm 5.53D-07 Iteration 59 internal iteration 59 dimension is 59 Root 1 not converged, maximum delta is 0.000001448946961 Eigenvalues at current iteration: Root 1 : -99.111783859337120 Change is -0.000000000055778 DEMax= 5.58D-11 State 1 2nd order lowering -0.117513939026E-10 norm 4.70D-07 Iteration 60 internal iteration 60 dimension is 60 Root 1 not converged, maximum delta is 0.000001295501133 Eigenvalues at current iteration: Root 1 : -99.111783859378240 Change is -0.000000000041112 DEMax= 4.11D-11 State 1 2nd order lowering -0.807847440781E-11 norm 3.86D-07 Iteration 61 internal iteration 61 dimension is 61 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.111783859402620 Change is -0.000000000024386 DEMax= 2.44D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1117838594 Full Convergence on CI vector WARNING! : large rotation I J = 11 10 Step scaled by 0.4910963349811324 ITN= 3 MaxIt=*** E= -99.1117838594 DE=-3.22D-02 Acc= 1.00D-10 Lan= 61 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.11178386 ( 1)-0.9403159 ( 6) 0.1050847 ( 55) 0.1038623 ( 48)-0.0980702 ( 409) 0.0974898 ( 416)-0.0968520 ( 4) 0.0891420 ( 435) 0.0854019 ( 407) 0.0835703 ( 46)-0.0806158 ( 172)-0.0601152 ( 437) 0.0507401 ( 473)-0.0501270 ( 596)-0.0467497 ( 1276) 0.0467251 ( 40)-0.0379550 ( 3919) 0.0326562 ( 3926)-0.0326308 ( 465) 0.0287493 ( 496) 0.0281238 ( 3) 0.0262098 ( 36) 0.0258859 ( 3945) 0.0255898 ( 506) 0.0220654 ( 499)-0.0218002 ( 190)-0.0205436 ( 3838) 0.0202136 ( 3831)-0.0198000 ( 614)-0.0196046 ( 1294) 0.0195120 ( 525)-0.0187631 ( 557)-0.0186088 ( 3753)-0.0174662 ( 3661) 0.0173496 ( 528) 0.0172424 ( 88) 0.0170402 ( 2090)-0.0162191 ( 2083) 0.0161678 ( 821)-0.0160057 ( 1712) 0.0156926 ( 3948)-0.0155768 ( 4754) 0.0153066 ( 3599) 0.0151794 ( 6671)-0.0151645 ( 10297) 0.0146767 ( 4005) 0.0140465 ( 1310) 0.0137581 ( 531)-0.0132213 ( 538) 0.0131427 ( 509) 0.0129979 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.105716603188200 DEMax= 0.00D+00 State 1 2nd order lowering -0.124801713314E-02 norm 5.40D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.012962846237793 Eigenvalues at current iteration: Root 1 : -99.117644232780190 Change is -0.011927629591995 DEMax= 1.19D-02 State 1 2nd order lowering -0.172024007296E-02 norm 5.63D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.006581928918693 Eigenvalues at current iteration: Root 1 : -99.122428453632840 Change is -0.004784220852642 DEMax= 4.78D-03 State 1 2nd order lowering -0.426354432489E-03 norm 2.83D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.002314899536570 Eigenvalues at current iteration: Root 1 : -99.123535184676330 Change is -0.001106731043492 DEMax= 1.11D-03 State 1 2nd order lowering -0.103402412732E-03 norm 1.50D-03 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.003992519425772 Eigenvalues at current iteration: Root 1 : -99.124282436676590 Change is -0.000747252000266 DEMax= 7.47D-04 State 1 2nd order lowering -0.101601491056E-03 norm 1.38D-03 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002400068396616 Eigenvalues at current iteration: Root 1 : -99.124578840260110 Change is -0.000296403583519 DEMax= 2.96D-04 State 1 2nd order lowering -0.565586774282E-04 norm 1.05D-03 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.003148371500539 Eigenvalues at current iteration: Root 1 : -99.124833985748950 Change is -0.000255145488836 DEMax= 2.55D-04 State 1 2nd order lowering -0.345419699044E-04 norm 8.30D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.002336757772106 Eigenvalues at current iteration: Root 1 : -99.124965729579710 Change is -0.000131743830764 DEMax= 1.32D-04 State 1 2nd order lowering -0.185749539760E-04 norm 5.93D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.001386285707843 Eigenvalues at current iteration: Root 1 : -99.125020410036900 Change is -0.000054680457183 DEMax= 5.47D-05 State 1 2nd order lowering -0.129480463368E-04 norm 5.07D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.002655795340364 Eigenvalues at current iteration: Root 1 : -99.125098204972420 Change is -0.000077794935521 DEMax= 7.78D-05 State 1 2nd order lowering -0.131461084880E-04 norm 4.90D-04 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.001338256754185 Eigenvalues at current iteration: Root 1 : -99.125132662768100 Change is -0.000034457795678 DEMax= 3.45D-05 State 1 2nd order lowering -0.663661352040E-05 norm 3.53D-04 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000916480663641 Eigenvalues at current iteration: Root 1 : -99.125153310149000 Change is -0.000020647380907 DEMax= 2.06D-05 State 1 2nd order lowering -0.451693281326E-05 norm 2.94D-04 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000842477860545 Eigenvalues at current iteration: Root 1 : -99.125170422804540 Change is -0.000017112655541 DEMax= 1.71D-05 State 1 2nd order lowering -0.462395461229E-05 norm 2.83D-04 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000801143863112 Eigenvalues at current iteration: Root 1 : -99.125183500807990 Change is -0.000013078003448 DEMax= 1.31D-05 State 1 2nd order lowering -0.204658845716E-05 norm 2.01D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000642280927677 Eigenvalues at current iteration: Root 1 : -99.125191279149560 Change is -0.000007778341569 DEMax= 7.78D-06 State 1 2nd order lowering -0.208204250551E-05 norm 1.92D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000609248270601 Eigenvalues at current iteration: Root 1 : -99.125197506281750 Change is -0.000006227132189 DEMax= 6.23D-06 State 1 2nd order lowering -0.119120499846E-05 norm 1.50D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000450733766736 Eigenvalues at current iteration: Root 1 : -99.125201398668550 Change is -0.000003892386800 DEMax= 3.89D-06 State 1 2nd order lowering -0.982965019601E-06 norm 1.34D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000465625277506 Eigenvalues at current iteration: Root 1 : -99.125204638002610 Change is -0.000003239334063 DEMax= 3.24D-06 State 1 2nd order lowering -0.917108899414E-06 norm 1.29D-04 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000613620031823 Eigenvalues at current iteration: Root 1 : -99.125208007477230 Change is -0.000003369474612 DEMax= 3.37D-06 State 1 2nd order lowering -0.661741390643E-06 norm 1.10D-04 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000441665015219 Eigenvalues at current iteration: Root 1 : -99.125209904922120 Change is -0.000001897444889 DEMax= 1.90D-06 State 1 2nd order lowering -0.544295531729E-06 norm 1.02D-04 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000832201439739 Eigenvalues at current iteration: Root 1 : -99.125212756472050 Change is -0.000002851549937 DEMax= 2.85D-06 State 1 2nd order lowering -0.718624873175E-06 norm 1.15D-04 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000811961057746 Eigenvalues at current iteration: Root 1 : -99.125215197157930 Change is -0.000002440685876 DEMax= 2.44D-06 State 1 2nd order lowering -0.600598709182E-06 norm 1.06D-04 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000821783208428 Eigenvalues at current iteration: Root 1 : -99.125217379114730 Change is -0.000002181956802 DEMax= 2.18D-06 State 1 2nd order lowering -0.541852572587E-06 norm 1.02D-04 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.001164528300142 Eigenvalues at current iteration: Root 1 : -99.125220154947390 Change is -0.000002775832655 DEMax= 2.78D-06 State 1 2nd order lowering -0.674779502265E-06 norm 1.10D-04 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.001012039653864 Eigenvalues at current iteration: Root 1 : -99.125222418713210 Change is -0.000002263765822 DEMax= 2.26D-06 State 1 2nd order lowering -0.523691306283E-06 norm 9.97D-05 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000994829547423 Eigenvalues at current iteration: Root 1 : -99.125224515584950 Change is -0.000002096871739 DEMax= 2.10D-06 State 1 2nd order lowering -0.561750514453E-06 norm 9.95D-05 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000839665673605 Eigenvalues at current iteration: Root 1 : -99.125226221420010 Change is -0.000001705835061 DEMax= 1.71D-06 State 1 2nd order lowering -0.328830455081E-06 norm 7.90D-05 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000604449434058 Eigenvalues at current iteration: Root 1 : -99.125227403429920 Change is -0.000001182009910 DEMax= 1.18D-06 State 1 2nd order lowering -0.230172653053E-06 norm 6.61D-05 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000425999607201 Eigenvalues at current iteration: Root 1 : -99.125228211182670 Change is -0.000000807752755 DEMax= 8.08D-07 State 1 2nd order lowering -0.204403141548E-06 norm 6.01D-05 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000323265509032 Eigenvalues at current iteration: Root 1 : -99.125228813142950 Change is -0.000000601960281 DEMax= 6.02D-07 State 1 2nd order lowering -0.955349956302E-07 norm 4.28D-05 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000169265813954 Eigenvalues at current iteration: Root 1 : -99.125229123508400 Change is -0.000000310365451 DEMax= 3.10D-07 State 1 2nd order lowering -0.687850427047E-07 norm 3.55D-05 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000122658949848 Eigenvalues at current iteration: Root 1 : -99.125229346516280 Change is -0.000000223007874 DEMax= 2.23D-07 State 1 2nd order lowering -0.477207474862E-07 norm 2.96D-05 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000082738115286 Eigenvalues at current iteration: Root 1 : -99.125229496474520 Change is -0.000000149958240 DEMax= 1.50D-07 State 1 2nd order lowering -0.242312728038E-07 norm 2.14D-05 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000042019998226 Eigenvalues at current iteration: Root 1 : -99.125229572483970 Change is -0.000000076009457 DEMax= 7.60D-08 State 1 2nd order lowering -0.169459660980E-07 norm 1.77D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000031513877265 Eigenvalues at current iteration: Root 1 : -99.125229628953210 Change is -0.000000056469233 DEMax= 5.65D-08 State 1 2nd order lowering -0.110238797548E-07 norm 1.45D-05 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000027271314943 Eigenvalues at current iteration: Root 1 : -99.125229668020370 Change is -0.000000039067160 DEMax= 3.91D-08 State 1 2nd order lowering -0.842565292379E-08 norm 1.25D-05 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000024885975186 Eigenvalues at current iteration: Root 1 : -99.125229696425810 Change is -0.000000028405438 DEMax= 2.84D-08 State 1 2nd order lowering -0.641430000128E-08 norm 1.09D-05 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000024635537624 Eigenvalues at current iteration: Root 1 : -99.125229718766330 Change is -0.000000022340529 DEMax= 2.23D-08 State 1 2nd order lowering -0.371401779380E-08 norm 8.28D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000014978175128 Eigenvalues at current iteration: Root 1 : -99.125229729305870 Change is -0.000000010539537 DEMax= 1.05D-08 State 1 2nd order lowering -0.239056711568E-08 norm 6.71D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000016951344788 Eigenvalues at current iteration: Root 1 : -99.125229738454880 Change is -0.000000009149005 DEMax= 9.15D-09 State 1 2nd order lowering -0.169875738118E-08 norm 5.56D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000011367972883 Eigenvalues at current iteration: Root 1 : -99.125229743250930 Change is -0.000000004796050 DEMax= 4.80D-09 State 1 2nd order lowering -0.105001976489E-08 norm 4.42D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000011195610152 Eigenvalues at current iteration: Root 1 : -99.125229746845550 Change is -0.000000003594621 DEMax= 3.59D-09 State 1 2nd order lowering -0.792053665367E-09 norm 3.84D-06 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000010853310761 Eigenvalues at current iteration: Root 1 : -99.125229749573510 Change is -0.000000002727958 DEMax= 2.73D-09 State 1 2nd order lowering -0.654685833190E-09 norm 3.45D-06 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000010501442341 Eigenvalues at current iteration: Root 1 : -99.125229751754870 Change is -0.000000002181366 DEMax= 2.18D-09 State 1 2nd order lowering -0.398068912727E-09 norm 2.76D-06 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000008798242666 Eigenvalues at current iteration: Root 1 : -99.125229753201890 Change is -0.000000001447020 DEMax= 1.45D-09 State 1 2nd order lowering -0.323418512455E-09 norm 2.41D-06 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000007103544523 Eigenvalues at current iteration: Root 1 : -99.125229754175280 Change is -0.000000000973387 DEMax= 9.73D-10 State 1 2nd order lowering -0.187156987453E-09 norm 1.88D-06 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000005677533841 Eigenvalues at current iteration: Root 1 : -99.125229754804250 Change is -0.000000000628972 DEMax= 6.29D-10 State 1 2nd order lowering -0.145778142933E-09 norm 1.64D-06 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000005530930803 Eigenvalues at current iteration: Root 1 : -99.125229755311980 Change is -0.000000000507725 DEMax= 5.08D-10 State 1 2nd order lowering -0.106153508595E-09 norm 1.41D-06 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000004775177308 Eigenvalues at current iteration: Root 1 : -99.125229755678990 Change is -0.000000000367010 DEMax= 3.67D-10 State 1 2nd order lowering -0.752132669054E-10 norm 1.19D-06 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000003925745091 Eigenvalues at current iteration: Root 1 : -99.125229755932470 Change is -0.000000000253479 DEMax= 2.53D-10 State 1 2nd order lowering -0.601465215482E-10 norm 1.06D-06 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000003876880955 Eigenvalues at current iteration: Root 1 : -99.125229756146910 Change is -0.000000000214442 DEMax= 2.14D-10 State 1 2nd order lowering -0.454090855224E-10 norm 9.15D-07 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000003017876345 Eigenvalues at current iteration: Root 1 : -99.125229756291900 Change is -0.000000000144993 DEMax= 1.45D-10 State 1 2nd order lowering -0.291616048815E-10 norm 7.40D-07 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000002421252208 Eigenvalues at current iteration: Root 1 : -99.125229756391730 Change is -0.000000000099831 DEMax= 9.98D-11 State 1 2nd order lowering -0.226256857407E-10 norm 6.44D-07 Iteration 54 internal iteration 54 dimension is 54 Root 1 not converged, maximum delta is 0.000002008519995 Eigenvalues at current iteration: Root 1 : -99.125229756464630 Change is -0.000000000072902 DEMax= 7.29D-11 State 1 2nd order lowering -0.153263991573E-10 norm 5.33D-07 Iteration 55 internal iteration 55 dimension is 55 Root 1 not converged, maximum delta is 0.000001569271502 Eigenvalues at current iteration: Root 1 : -99.125229756514740 Change is -0.000000000050107 DEMax= 5.01D-11 State 1 2nd order lowering -0.100602382649E-10 norm 4.35D-07 Iteration 56 internal iteration 56 dimension is 56 Root 1 not converged, maximum delta is 0.000001206872213 Eigenvalues at current iteration: Root 1 : -99.125229756548900 Change is -0.000000000034163 DEMax= 3.42D-11 State 1 2nd order lowering -0.723247528665E-11 norm 3.62D-07 Iteration 57 internal iteration 57 dimension is 57 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.125229756569940 Change is -0.000000000021032 DEMax= 2.10D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1252297566 Full Convergence on CI vector ITN= 4 MaxIt=*** E= -99.1252297566 DE=-1.34D-02 Acc= 1.00D-10 Lan= 57 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.12522976 ( 1)-0.9461883 ( 6) 0.1071771 ( 55) 0.1055989 ( 416)-0.0998021 ( 409) 0.0995445 ( 48)-0.0995151 ( 435) 0.0894265 ( 172)-0.0608559 ( 4) 0.0545042 ( 437) 0.0515157 ( 473)-0.0504895 ( 1276) 0.0493126 ( 46)-0.0485741 ( 596)-0.0480288 ( 407) 0.0463927 ( 3919) 0.0405108 ( 3926)-0.0404994 ( 40)-0.0386592 ( 3945) 0.0310544 ( 465) 0.0281981 ( 496) 0.0266307 ( 3) 0.0265639 ( 36) 0.0260078 ( 3661) 0.0232883 ( 3753)-0.0232412 ( 190)-0.0209062 ( 4005) 0.0205340 ( 614)-0.0203661 ( 1294) 0.0198446 ( 528) 0.0194602 ( 10297) 0.0179645 ( 6671)-0.0172582 ( 4754) 0.0172225 ( 3948)-0.0164467 ( 2083) 0.0161238 ( 821)-0.0159066 ( 2090)-0.0157775 ( 499)-0.0151950 ( 1712) 0.0148071 ( 525)-0.0147565 ( 1304) 0.0147138 ( 506) 0.0145907 ( 1310) 0.0145695 ( 630)-0.0143606 ( 509) 0.0141203 ( 1326)-0.0134499 ( 624)-0.0133289 ( 3603) 0.0130900 ( 78) 0.0130348 ( 3741) 0.0129361 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.127921481786440 DEMax= 0.00D+00 State 1 2nd order lowering -0.609414866706E-03 norm 3.79D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.011866637265697 Eigenvalues at current iteration: Root 1 : -99.133843832515840 Change is -0.005922350729392 DEMax= 5.92D-03 State 1 2nd order lowering -0.687557709704E-03 norm 3.57D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.005681171200298 Eigenvalues at current iteration: Root 1 : -99.135734967899790 Change is -0.001891135383957 DEMax= 1.89D-03 State 1 2nd order lowering -0.225788032293E-03 norm 2.09D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.003828963353798 Eigenvalues at current iteration: Root 1 : -99.136489742044110 Change is -0.000754774144312 DEMax= 7.55D-04 State 1 2nd order lowering -0.106516269211E-03 norm 1.49D-03 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.005941303459748 Eigenvalues at current iteration: Root 1 : -99.137190653257820 Change is -0.000700911213713 DEMax= 7.01D-04 State 1 2nd order lowering -0.675237967599E-04 norm 1.15D-03 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002687770474125 Eigenvalues at current iteration: Root 1 : -99.137409238283520 Change is -0.000218585025706 DEMax= 2.19D-04 State 1 2nd order lowering -0.538256268292E-04 norm 1.01D-03 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.004119699981596 Eigenvalues at current iteration: Root 1 : -99.137661610362880 Change is -0.000252372079359 DEMax= 2.52D-04 State 1 2nd order lowering -0.271693579767E-04 norm 7.42D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.002353626930203 Eigenvalues at current iteration: Root 1 : -99.137768167280570 Change is -0.000106556917686 DEMax= 1.07D-04 State 1 2nd order lowering -0.205443010221E-04 norm 6.28D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.002167729826354 Eigenvalues at current iteration: Root 1 : -99.137846557605600 Change is -0.000078390325029 DEMax= 7.84D-05 State 1 2nd order lowering -0.182107278057E-04 norm 5.84D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.002200795218255 Eigenvalues at current iteration: Root 1 : -99.137916056158550 Change is -0.000069498552946 DEMax= 6.95D-05 State 1 2nd order lowering -0.812295476045E-05 norm 3.93D-04 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000791453010925 Eigenvalues at current iteration: Root 1 : -99.137938283091970 Change is -0.000022226933424 DEMax= 2.22D-05 State 1 2nd order lowering -0.564054918241E-05 norm 3.19D-04 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000789430483435 Eigenvalues at current iteration: Root 1 : -99.137956474298760 Change is -0.000018191206792 DEMax= 1.82D-05 State 1 2nd order lowering -0.329609284675E-05 norm 2.48D-04 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000602701352674 Eigenvalues at current iteration: Root 1 : -99.137966389937940 Change is -0.000009915639183 DEMax= 9.92D-06 State 1 2nd order lowering -0.224919238445E-05 norm 2.02D-04 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000541699213555 Eigenvalues at current iteration: Root 1 : -99.137973259199670 Change is -0.000006869261725 DEMax= 6.87D-06 State 1 2nd order lowering -0.113101813025E-05 norm 1.49D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000437608933733 Eigenvalues at current iteration: Root 1 : -99.137977583009810 Change is -0.000004323810145 DEMax= 4.32D-06 State 1 2nd order lowering -0.909265618981E-06 norm 1.28D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000305415763183 Eigenvalues at current iteration: Root 1 : -99.137980190393830 Change is -0.000002607384019 DEMax= 2.61D-06 State 1 2nd order lowering -0.555141982674E-06 norm 1.03D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000333526489203 Eigenvalues at current iteration: Root 1 : -99.137982424931960 Change is -0.000002234538130 DEMax= 2.23D-06 State 1 2nd order lowering -0.592474652710E-06 norm 1.03D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000390027311402 Eigenvalues at current iteration: Root 1 : -99.137984353021210 Change is -0.000001928089247 DEMax= 1.93D-06 State 1 2nd order lowering -0.501169243995E-06 norm 9.55D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000454325107476 Eigenvalues at current iteration: Root 1 : -99.137986084882410 Change is -0.000001731861204 DEMax= 1.73D-06 State 1 2nd order lowering -0.387251771366E-06 norm 8.59D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000502926774722 Eigenvalues at current iteration: Root 1 : -99.137987585723720 Change is -0.000001500841307 DEMax= 1.50D-06 State 1 2nd order lowering -0.539179691115E-06 norm 9.86D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.001006497051710 Eigenvalues at current iteration: Root 1 : -99.137990212183420 Change is -0.000002626459704 DEMax= 2.63D-06 State 1 2nd order lowering -0.572450927670E-06 norm 1.03D-04 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000820166675922 Eigenvalues at current iteration: Root 1 : -99.137992162708030 Change is -0.000001950524606 DEMax= 1.95D-06 State 1 2nd order lowering -0.498831106777E-06 norm 9.53D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000789835403549 Eigenvalues at current iteration: Root 1 : -99.137993896914980 Change is -0.000001734206947 DEMax= 1.73D-06 State 1 2nd order lowering -0.388154511160E-06 norm 8.59D-05 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000764061073226 Eigenvalues at current iteration: Root 1 : -99.137995454929180 Change is -0.000001558014205 DEMax= 1.56D-06 State 1 2nd order lowering -0.361791053900E-06 norm 8.13D-05 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000634955752227 Eigenvalues at current iteration: Root 1 : -99.137996682714960 Change is -0.000001227785773 DEMax= 1.23D-06 State 1 2nd order lowering -0.277239797907E-06 norm 7.21D-05 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000554307259606 Eigenvalues at current iteration: Root 1 : -99.137997708903230 Change is -0.000001026188272 DEMax= 1.03D-06 State 1 2nd order lowering -0.198578402596E-06 norm 6.01D-05 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000313438319322 Eigenvalues at current iteration: Root 1 : -99.137998269986080 Change is -0.000000561082857 DEMax= 5.61D-07 State 1 2nd order lowering -0.125097858292E-06 norm 4.87D-05 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000285566875015 Eigenvalues at current iteration: Root 1 : -99.137998764062910 Change is -0.000000494076829 DEMax= 4.94D-07 State 1 2nd order lowering -0.968311007308E-07 norm 4.31D-05 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000220776239030 Eigenvalues at current iteration: Root 1 : -99.137999135144570 Change is -0.000000371081654 DEMax= 3.71D-07 State 1 2nd order lowering -0.846855714598E-07 norm 3.86D-05 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000143363625681 Eigenvalues at current iteration: Root 1 : -99.137999370457280 Change is -0.000000235312712 DEMax= 2.35D-07 State 1 2nd order lowering -0.425259709597E-07 norm 2.84D-05 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000090580146774 Eigenvalues at current iteration: Root 1 : -99.137999513897300 Change is -0.000000143440019 DEMax= 1.43D-07 State 1 2nd order lowering -0.299157288580E-07 norm 2.35D-05 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000064512173088 Eigenvalues at current iteration: Root 1 : -99.137999612257960 Change is -0.000000098360658 DEMax= 9.84D-08 State 1 2nd order lowering -0.214256985659E-07 norm 1.98D-05 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000045658276828 Eigenvalues at current iteration: Root 1 : -99.137999679367400 Change is -0.000000067109440 DEMax= 6.71D-08 State 1 2nd order lowering -0.115081508720E-07 norm 1.47D-05 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000025349186285 Eigenvalues at current iteration: Root 1 : -99.137999715017950 Change is -0.000000035650558 DEMax= 3.57D-08 State 1 2nd order lowering -0.735160650650E-08 norm 1.16D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000020097717103 Eigenvalues at current iteration: Root 1 : -99.137999739295400 Change is -0.000000024277441 DEMax= 2.43D-08 State 1 2nd order lowering -0.411404712773E-08 norm 8.81D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000014041760743 Eigenvalues at current iteration: Root 1 : -99.137999752280270 Change is -0.000000012984870 DEMax= 1.30D-08 State 1 2nd order lowering -0.278070394882E-08 norm 7.14D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000012334038994 Eigenvalues at current iteration: Root 1 : -99.137999761268430 Change is -0.000000008988167 DEMax= 8.99D-09 State 1 2nd order lowering -0.182756467563E-08 norm 5.81D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000009949131321 Eigenvalues at current iteration: Root 1 : -99.137999767164700 Change is -0.000000005896268 DEMax= 5.90D-09 State 1 2nd order lowering -0.103715066321E-08 norm 4.42D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000008070933540 Eigenvalues at current iteration: Root 1 : -99.137999770503410 Change is -0.000000003338712 DEMax= 3.34D-09 State 1 2nd order lowering -0.800780117864E-09 norm 3.84D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000009876314865 Eigenvalues at current iteration: Root 1 : -99.137999773379480 Change is -0.000000002876064 DEMax= 2.88D-09 State 1 2nd order lowering -0.534490964998E-09 norm 3.18D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000008959434696 Eigenvalues at current iteration: Root 1 : -99.137999775222610 Change is -0.000000001843134 DEMax= 1.84D-09 State 1 2nd order lowering -0.413350361764E-09 norm 2.76D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000009214376935 Eigenvalues at current iteration: Root 1 : -99.137999776631120 Change is -0.000000001408509 DEMax= 1.41D-09 State 1 2nd order lowering -0.308472205185E-09 norm 2.40D-06 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000009254000917 Eigenvalues at current iteration: Root 1 : -99.137999777719900 Change is -0.000000001088779 DEMax= 1.09D-09 State 1 2nd order lowering -0.230571374958E-09 norm 2.05D-06 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000007603455965 Eigenvalues at current iteration: Root 1 : -99.137999778458120 Change is -0.000000000738225 DEMax= 7.38D-10 State 1 2nd order lowering -0.160221594489E-09 norm 1.74D-06 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000008029383666 Eigenvalues at current iteration: Root 1 : -99.137999779069280 Change is -0.000000000611152 DEMax= 6.11D-10 State 1 2nd order lowering -0.128408325166E-09 norm 1.54D-06 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000006340699899 Eigenvalues at current iteration: Root 1 : -99.137999779479830 Change is -0.000000000410552 DEMax= 4.11D-10 State 1 2nd order lowering -0.862884452868E-10 norm 1.27D-06 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000005366426585 Eigenvalues at current iteration: Root 1 : -99.137999779778540 Change is -0.000000000298712 DEMax= 2.99D-10 State 1 2nd order lowering -0.621625860208E-10 norm 1.08D-06 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000004446088338 Eigenvalues at current iteration: Root 1 : -99.137999779995060 Change is -0.000000000216517 DEMax= 2.17D-10 State 1 2nd order lowering -0.463311169764E-10 norm 9.23D-07 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000003481521667 Eigenvalues at current iteration: Root 1 : -99.137999780145920 Change is -0.000000000150862 DEMax= 1.51D-10 State 1 2nd order lowering -0.295553420781E-10 norm 7.48D-07 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000002737502080 Eigenvalues at current iteration: Root 1 : -99.137999780250610 Change is -0.000000000104691 DEMax= 1.05D-10 State 1 2nd order lowering -0.236646210639E-10 norm 6.56D-07 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000002210026499 Eigenvalues at current iteration: Root 1 : -99.137999780326370 Change is -0.000000000075758 DEMax= 7.58D-11 State 1 2nd order lowering -0.145707560149E-10 norm 5.19D-07 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000001496523575 Eigenvalues at current iteration: Root 1 : -99.137999780371860 Change is -0.000000000045489 DEMax= 4.55D-11 State 1 2nd order lowering -0.916195251592E-11 norm 4.14D-07 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000001182177326 Eigenvalues at current iteration: Root 1 : -99.137999780403260 Change is -0.000000000031406 DEMax= 3.14D-11 State 1 2nd order lowering -0.685414213474E-11 norm 3.55D-07 Iteration 54 internal iteration 54 dimension is 54 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.137999780425630 Change is -0.000000000022368 DEMax= 2.24D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1379997804 Full Convergence on CI vector ITN= 5 MaxIt=*** E= -99.1379997804 DE=-1.28D-02 Acc= 1.00D-10 Lan= 54 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.13799978 ( 1) 0.9498751 ( 55)-0.1068824 ( 6)-0.1048690 ( 416) 0.1002753 ( 48) 0.0988555 ( 409)-0.0972160 ( 435)-0.0888263 ( 172) 0.0607960 ( 437)-0.0503243 ( 473) 0.0501430 ( 1276)-0.0501324 ( 596) 0.0468917 ( 3919)-0.0414011 ( 3926) 0.0410271 ( 40) 0.0380595 ( 3945)-0.0329231 ( 3)-0.0285594 ( 36)-0.0272415 ( 465)-0.0260974 ( 528)-0.0246797 ( 496)-0.0241499 ( 3661)-0.0237656 ( 3753) 0.0234632 ( 190) 0.0206513 ( 614) 0.0203279 ( 4005)-0.0201542 ( 1294)-0.0193440 ( 10297)-0.0184363 ( 509)-0.0177388 ( 4754)-0.0176355 ( 1304)-0.0175660 ( 6671) 0.0175639 ( 46) 0.0159163 ( 2083)-0.0155915 ( 624) 0.0154503 ( 630) 0.0151725 ( 3948) 0.0149768 ( 3741)-0.0148102 ( 2090) 0.0146251 ( 1310)-0.0146064 ( 3603)-0.0144868 ( 91)-0.0142556 ( 3828)-0.0141088 ( 1954) 0.0140646 ( 1326) 0.0137039 ( 3602)-0.0128736 ( 1285) 0.0127888 ( 4)-0.0126500 ( 821) 0.0125296 ( 3775) 0.0123317 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.140066061650690 DEMax= 0.00D+00 State 1 2nd order lowering -0.896709050629E-04 norm 1.43D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.002944337398691 Eigenvalues at current iteration: Root 1 : -99.140749828660470 Change is -0.000683767009789 DEMax= 6.84D-04 State 1 2nd order lowering -0.105256549349E-03 norm 1.39D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001740507346709 Eigenvalues at current iteration: Root 1 : -99.141045680999500 Change is -0.000295852339022 DEMax= 2.96D-04 State 1 2nd order lowering -0.240887129822E-04 norm 6.68D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000465626522916 Eigenvalues at current iteration: Root 1 : -99.141105108299090 Change is -0.000059427299590 DEMax= 5.94D-05 State 1 2nd order lowering -0.494972721992E-05 norm 3.29D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000507286751399 Eigenvalues at current iteration: Root 1 : -99.141140239260570 Change is -0.000035130961479 DEMax= 3.51D-05 State 1 2nd order lowering -0.517243008628E-05 norm 3.06D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000281402900344 Eigenvalues at current iteration: Root 1 : -99.141153821174270 Change is -0.000013581913706 DEMax= 1.36D-05 State 1 2nd order lowering -0.206208645897E-05 norm 2.03D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000271647438605 Eigenvalues at current iteration: Root 1 : -99.141162729773750 Change is -0.000008908599483 DEMax= 8.91D-06 State 1 2nd order lowering -0.121089270308E-05 norm 1.56D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000230196071543 Eigenvalues at current iteration: Root 1 : -99.141167532190340 Change is -0.000004802416584 DEMax= 4.80D-06 State 1 2nd order lowering -0.873164883553E-06 norm 1.27D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000175806382322 Eigenvalues at current iteration: Root 1 : -99.141170167995370 Change is -0.000002635805032 DEMax= 2.64D-06 State 1 2nd order lowering -0.520116961653E-06 norm 1.01D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000203120205636 Eigenvalues at current iteration: Root 1 : -99.141172410999000 Change is -0.000002243003635 DEMax= 2.24D-06 State 1 2nd order lowering -0.393924862573E-06 norm 8.27D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000104346987365 Eigenvalues at current iteration: Root 1 : -99.141173296889060 Change is -0.000000885890060 DEMax= 8.86D-07 State 1 2nd order lowering -0.174511610991E-06 norm 5.76D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000108436555675 Eigenvalues at current iteration: Root 1 : -99.141173913863430 Change is -0.000000616974361 DEMax= 6.17D-07 State 1 2nd order lowering -0.134427022740E-06 norm 5.02D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000123809891313 Eigenvalues at current iteration: Root 1 : -99.141174401290430 Change is -0.000000487427002 DEMax= 4.87D-07 State 1 2nd order lowering -0.115126199458E-06 norm 4.57D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000129547269645 Eigenvalues at current iteration: Root 1 : -99.141174777015930 Change is -0.000000375725506 DEMax= 3.76D-07 State 1 2nd order lowering -0.546395895234E-07 norm 3.31D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000113798951993 Eigenvalues at current iteration: Root 1 : -99.141174999114440 Change is -0.000000222098507 DEMax= 2.22D-07 State 1 2nd order lowering -0.620920348358E-07 norm 3.32D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000132397755675 Eigenvalues at current iteration: Root 1 : -99.141175204343820 Change is -0.000000205229384 DEMax= 2.05D-07 State 1 2nd order lowering -0.408133787336E-07 norm 2.77D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000112458592723 Eigenvalues at current iteration: Root 1 : -99.141175340716090 Change is -0.000000136372265 DEMax= 1.36D-07 State 1 2nd order lowering -0.342663414816E-07 norm 2.48D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000109280035059 Eigenvalues at current iteration: Root 1 : -99.141175448089630 Change is -0.000000107373538 DEMax= 1.07D-07 State 1 2nd order lowering -0.274414668635E-07 norm 2.27D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000137243022472 Eigenvalues at current iteration: Root 1 : -99.141175559292180 Change is -0.000000111202553 DEMax= 1.11D-07 State 1 2nd order lowering -0.247399215289E-07 norm 2.14D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000119729565207 Eigenvalues at current iteration: Root 1 : -99.141175642430110 Change is -0.000000083137934 DEMax= 8.31D-08 State 1 2nd order lowering -0.241750832674E-07 norm 2.11D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000166966473118 Eigenvalues at current iteration: Root 1 : -99.141175745402120 Change is -0.000000102972010 DEMax= 1.03D-07 State 1 2nd order lowering -0.228154329499E-07 norm 2.04D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000128746582486 Eigenvalues at current iteration: Root 1 : -99.141175818051040 Change is -0.000000072648916 DEMax= 7.26D-08 State 1 2nd order lowering -0.183752755953E-07 norm 1.84D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000133654068319 Eigenvalues at current iteration: Root 1 : -99.141175887553100 Change is -0.000000069502065 DEMax= 6.95D-08 State 1 2nd order lowering -0.152288716428E-07 norm 1.70D-05 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000128483171657 Eigenvalues at current iteration: Root 1 : -99.141175949747800 Change is -0.000000062194701 DEMax= 6.22D-08 State 1 2nd order lowering -0.134329970526E-07 norm 1.55D-05 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000086655774635 Eigenvalues at current iteration: Root 1 : -99.141175989283000 Change is -0.000000039535195 DEMax= 3.95D-08 State 1 2nd order lowering -0.818164347355E-08 norm 1.25D-05 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000070778841399 Eigenvalues at current iteration: Root 1 : -99.141176019228010 Change is -0.000000029945014 DEMax= 2.99D-08 State 1 2nd order lowering -0.676208506043E-08 norm 1.11D-05 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000054176810528 Eigenvalues at current iteration: Root 1 : -99.141176040575800 Change is -0.000000021347788 DEMax= 2.13D-08 State 1 2nd order lowering -0.427014419825E-08 norm 8.97D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000042577412554 Eigenvalues at current iteration: Root 1 : -99.141176055976800 Change is -0.000000015401000 DEMax= 1.54D-08 State 1 2nd order lowering -0.266117233571E-08 norm 7.10D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000026825952608 Eigenvalues at current iteration: Root 1 : -99.141176064793770 Change is -0.000000008816968 DEMax= 8.82D-09 State 1 2nd order lowering -0.212761226376E-08 norm 6.18D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000022361933475 Eigenvalues at current iteration: Root 1 : -99.141176071567470 Change is -0.000000006773703 DEMax= 6.77D-09 State 1 2nd order lowering -0.122646188236E-08 norm 4.84D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000015908322431 Eigenvalues at current iteration: Root 1 : -99.141176075987320 Change is -0.000000004419846 DEMax= 4.42D-09 State 1 2nd order lowering -0.906498282164E-09 norm 4.08D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000010868470168 Eigenvalues at current iteration: Root 1 : -99.141176078822750 Change is -0.000000002835435 DEMax= 2.84D-09 State 1 2nd order lowering -0.591230316205E-09 norm 3.31D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000007935793832 Eigenvalues at current iteration: Root 1 : -99.141176080754590 Change is -0.000000001931838 DEMax= 1.93D-09 State 1 2nd order lowering -0.324802201519E-09 norm 2.48D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000005065897550 Eigenvalues at current iteration: Root 1 : -99.141176081832200 Change is -0.000000001077609 DEMax= 1.08D-09 State 1 2nd order lowering -0.231400819594E-09 norm 2.06D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000004082934753 Eigenvalues at current iteration: Root 1 : -99.141176082609620 Change is -0.000000000777419 DEMax= 7.77D-10 State 1 2nd order lowering -0.141126025219E-09 norm 1.62D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000002546547301 Eigenvalues at current iteration: Root 1 : -99.141176083047360 Change is -0.000000000437737 DEMax= 4.38D-10 State 1 2nd order lowering -0.892001621633E-10 norm 1.28D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001932312366 Eigenvalues at current iteration: Root 1 : -99.141176083335510 Change is -0.000000000288154 DEMax= 2.88D-10 State 1 2nd order lowering -0.609131113726E-10 norm 1.06D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001846266422 Eigenvalues at current iteration: Root 1 : -99.141176083539730 Change is -0.000000000204224 DEMax= 2.04D-10 State 1 2nd order lowering -0.374465224817E-10 norm 8.33D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001399433865 Eigenvalues at current iteration: Root 1 : -99.141176083654370 Change is -0.000000000114639 DEMax= 1.15D-10 State 1 2nd order lowering -0.251878360466E-10 norm 6.85D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001488060045 Eigenvalues at current iteration: Root 1 : -99.141176083744270 Change is -0.000000000089898 DEMax= 8.99D-11 State 1 2nd order lowering -0.170504829555E-10 norm 5.68D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000001355937281 Eigenvalues at current iteration: Root 1 : -99.141176083804870 Change is -0.000000000060595 DEMax= 6.06D-11 State 1 2nd order lowering -0.148690306889E-10 norm 5.19D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000001406616200 Eigenvalues at current iteration: Root 1 : -99.141176083854550 Change is -0.000000000049681 DEMax= 4.97D-11 State 1 2nd order lowering -0.100936249363E-10 norm 4.37D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000001333017406 Eigenvalues at current iteration: Root 1 : -99.141176083891860 Change is -0.000000000037318 DEMax= 3.73D-11 State 1 2nd order lowering -0.799211235662E-11 norm 3.81D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000001060246204 Eigenvalues at current iteration: Root 1 : -99.141176083946020 Change is -0.000000000054158 DEMax= 5.42D-11 State 1 2nd order lowering -0.500975308111E-11 norm 3.09D-07 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000001034820796 Eigenvalues at current iteration: Root 1 : -99.141176083965140 Change is -0.000000000019114 DEMax= 1.91D-11 State 1 2nd order lowering -0.409690047122E-11 norm 2.74D-07 Iteration 46 internal iteration 46 dimension is 46 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.141176083978250 Change is -0.000000000013117 DEMax= 1.31D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1411760840 Full Convergence on CI vector ITN= 6 MaxIt=*** E= -99.1411760840 DE=-3.18D-03 Acc= 1.00D-10 Lan= 46 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14117608 ( 1) 0.9510999 ( 55)-0.1064723 ( 6)-0.1029244 ( 416) 0.0993257 ( 48) 0.0976985 ( 409)-0.0954974 ( 435)-0.0872364 ( 172) 0.0602256 ( 473) 0.0504287 ( 437)-0.0497264 ( 1276)-0.0488970 ( 596) 0.0457711 ( 3919)-0.0415658 ( 3926) 0.0410480 ( 40) 0.0374729 ( 3945)-0.0341301 ( 3)-0.0286202 ( 36)-0.0280591 ( 465)-0.0250658 ( 528)-0.0246224 ( 3661)-0.0236374 ( 496)-0.0233847 ( 3753) 0.0232210 ( 4005)-0.0207056 ( 190) 0.0206368 ( 614) 0.0203285 ( 1294)-0.0195463 ( 10297)-0.0183658 ( 4754)-0.0179284 ( 6671) 0.0178269 ( 509)-0.0163368 ( 1304)-0.0159176 ( 3603)-0.0157642 ( 3741)-0.0154074 ( 2083)-0.0153484 ( 630) 0.0153282 ( 3775) 0.0152889 ( 1954) 0.0149296 ( 1310)-0.0149089 ( 3948) 0.0148592 ( 3828)-0.0145965 ( 2090) 0.0145501 ( 1326) 0.0142642 ( 91)-0.0140100 ( 3602)-0.0139627 ( 624) 0.0139525 ( 3583)-0.0138343 ( 821) 0.0137242 ( 46) 0.0130443 ( 78)-0.0121158 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.142775193399000 DEMax= 0.00D+00 State 1 2nd order lowering -0.378310654149E-04 norm 9.29D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001980084652115 Eigenvalues at current iteration: Root 1 : -99.143048401501420 Change is -0.000273208102413 DEMax= 2.73D-04 State 1 2nd order lowering -0.419151090779E-04 norm 8.67D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000985803032761 Eigenvalues at current iteration: Root 1 : -99.143159090911380 Change is -0.000110689409965 DEMax= 1.11D-04 State 1 2nd order lowering -0.849592725083E-05 norm 3.99D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000221562912592 Eigenvalues at current iteration: Root 1 : -99.143180653510460 Change is -0.000021562599073 DEMax= 2.16D-05 State 1 2nd order lowering -0.198569066704E-05 norm 2.09D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000482461625974 Eigenvalues at current iteration: Root 1 : -99.143197954538980 Change is -0.000017301028521 DEMax= 1.73D-05 State 1 2nd order lowering -0.236723434484E-05 norm 2.04D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000164601881426 Eigenvalues at current iteration: Root 1 : -99.143203346618320 Change is -0.000005392079345 DEMax= 5.39D-06 State 1 2nd order lowering -0.668235757207E-06 norm 1.17D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000177104051648 Eigenvalues at current iteration: Root 1 : -99.143206612549720 Change is -0.000003265931397 DEMax= 3.27D-06 State 1 2nd order lowering -0.508332486791E-06 norm 9.97D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000148578978843 Eigenvalues at current iteration: Root 1 : -99.143208583934350 Change is -0.000001971384634 DEMax= 1.97D-06 State 1 2nd order lowering -0.329254565968E-06 norm 7.74D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000091173704393 Eigenvalues at current iteration: Root 1 : -99.143209490136120 Change is -0.000000906201763 DEMax= 9.06D-07 State 1 2nd order lowering -0.169396753868E-06 norm 5.75D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000110263527725 Eigenvalues at current iteration: Root 1 : -99.143210207959460 Change is -0.000000717823340 DEMax= 7.18D-07 State 1 2nd order lowering -0.146001578875E-06 norm 4.98D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000067300293880 Eigenvalues at current iteration: Root 1 : -99.143210540060450 Change is -0.000000332100996 DEMax= 3.32D-07 State 1 2nd order lowering -0.651038129396E-07 norm 3.55D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000078053987654 Eigenvalues at current iteration: Root 1 : -99.143210805767810 Change is -0.000000265707357 DEMax= 2.66D-07 State 1 2nd order lowering -0.527565124867E-07 norm 3.09D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000060126436689 Eigenvalues at current iteration: Root 1 : -99.143210960787750 Change is -0.000000155019947 DEMax= 1.55D-07 State 1 2nd order lowering -0.285107774751E-07 norm 2.31D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000049524538347 Eigenvalues at current iteration: Root 1 : -99.143211052751370 Change is -0.000000091963614 DEMax= 9.20D-08 State 1 2nd order lowering -0.152173624926E-07 norm 1.73D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000046271968884 Eigenvalues at current iteration: Root 1 : -99.143211112852280 Change is -0.000000060100916 DEMax= 6.01D-08 State 1 2nd order lowering -0.160289972932E-07 norm 1.67D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000044651443539 Eigenvalues at current iteration: Root 1 : -99.143211160070360 Change is -0.000000047218080 DEMax= 4.72D-08 State 1 2nd order lowering -0.688734763114E-08 norm 1.14D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000027013882706 Eigenvalues at current iteration: Root 1 : -99.143211181567550 Change is -0.000000021497186 DEMax= 2.15D-08 State 1 2nd order lowering -0.481408726452E-08 norm 9.35D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000024888313643 Eigenvalues at current iteration: Root 1 : -99.143211196941880 Change is -0.000000015374326 DEMax= 1.54D-08 State 1 2nd order lowering -0.334122563417E-08 norm 7.93D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000025910493490 Eigenvalues at current iteration: Root 1 : -99.143211209674960 Change is -0.000000012733082 DEMax= 1.27D-08 State 1 2nd order lowering -0.236976978368E-08 norm 6.55D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000016277870223 Eigenvalues at current iteration: Root 1 : -99.143211216268430 Change is -0.000000006593467 DEMax= 6.59D-09 State 1 2nd order lowering -0.146863674813E-08 norm 5.22D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000015503005097 Eigenvalues at current iteration: Root 1 : -99.143211221412840 Change is -0.000000005144415 DEMax= 5.14D-09 State 1 2nd order lowering -0.101496535781E-08 norm 4.27D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000009882459434 Eigenvalues at current iteration: Root 1 : -99.143211224166070 Change is -0.000000002753225 DEMax= 2.75D-09 State 1 2nd order lowering -0.624577054218E-09 norm 3.38D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000008742778181 Eigenvalues at current iteration: Root 1 : -99.143211226197410 Change is -0.000000002031342 DEMax= 2.03D-09 State 1 2nd order lowering -0.418983434627E-09 norm 2.80D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000007470162715 Eigenvalues at current iteration: Root 1 : -99.143211227671090 Change is -0.000000001473680 DEMax= 1.47D-09 State 1 2nd order lowering -0.333082219515E-09 norm 2.43D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000005512272907 Eigenvalues at current iteration: Root 1 : -99.143211228637970 Change is -0.000000000966878 DEMax= 9.67D-10 State 1 2nd order lowering -0.168383557780E-09 norm 1.80D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000003883816989 Eigenvalues at current iteration: Root 1 : -99.143211229237650 Change is -0.000000000599684 DEMax= 6.00D-10 State 1 2nd order lowering -0.143625625045E-09 norm 1.61D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000003786005172 Eigenvalues at current iteration: Root 1 : -99.143211229706110 Change is -0.000000000468461 DEMax= 4.68D-10 State 1 2nd order lowering -0.855830227508E-10 norm 1.28D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000003371661399 Eigenvalues at current iteration: Root 1 : -99.143211230026320 Change is -0.000000000320213 DEMax= 3.20D-10 State 1 2nd order lowering -0.614429928095E-10 norm 1.07D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000002791061992 Eigenvalues at current iteration: Root 1 : -99.143211230232850 Change is -0.000000000206526 DEMax= 2.07D-10 State 1 2nd order lowering -0.518305852147E-10 norm 9.63D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000002804915717 Eigenvalues at current iteration: Root 1 : -99.143211230400850 Change is -0.000000000168001 DEMax= 1.68D-10 State 1 2nd order lowering -0.303814383977E-10 norm 7.59D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000002302903590 Eigenvalues at current iteration: Root 1 : -99.143211230507460 Change is -0.000000000106610 DEMax= 1.07D-10 State 1 2nd order lowering -0.242646836627E-10 norm 6.68D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000002370797312 Eigenvalues at current iteration: Root 1 : -99.143211230594450 Change is -0.000000000086985 DEMax= 8.70D-11 State 1 2nd order lowering -0.172483203355E-10 norm 5.71D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000002166174947 Eigenvalues at current iteration: Root 1 : -99.143211230656680 Change is -0.000000000062229 DEMax= 6.22D-11 State 1 2nd order lowering -0.141622385830E-10 norm 5.08D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002027824567 Eigenvalues at current iteration: Root 1 : -99.143211230703510 Change is -0.000000000046839 DEMax= 4.68D-11 State 1 2nd order lowering -0.107339552585E-10 norm 4.48D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000002247757290 Eigenvalues at current iteration: Root 1 : -99.143211230745250 Change is -0.000000000041737 DEMax= 4.17D-11 State 1 2nd order lowering -0.801562579535E-11 norm 3.87D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001776682275 Eigenvalues at current iteration: Root 1 : -99.143211230771980 Change is -0.000000000026731 DEMax= 2.67D-11 State 1 2nd order lowering -0.684257682522E-11 norm 3.53D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001964521932 Eigenvalues at current iteration: Root 1 : -99.143211230796640 Change is -0.000000000024656 DEMax= 2.47D-11 State 1 2nd order lowering -0.498203428394E-11 norm 3.06D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001705634140 Eigenvalues at current iteration: Root 1 : -99.143211230814560 Change is -0.000000000017920 DEMax= 1.79D-11 State 1 2nd order lowering -0.385158836410E-11 norm 2.67D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001484952413 Eigenvalues at current iteration: Root 1 : -99.143211230828000 Change is -0.000000000013443 DEMax= 1.34D-11 State 1 2nd order lowering -0.313898356249E-11 norm 2.43D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001600865250 Eigenvalues at current iteration: Root 1 : -99.143211230840460 Change is -0.000000000012463 DEMax= 1.25D-11 State 1 2nd order lowering -0.274692674743E-11 norm 2.26D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000001381238532 Eigenvalues at current iteration: Root 1 : -99.143211230850300 Change is -0.000000000009834 DEMax= 9.83D-12 State 1 2nd order lowering -0.232033356033E-11 norm 2.07D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000001269218305 Eigenvalues at current iteration: Root 1 : -99.143211230858680 Change is -0.000000000008384 DEMax= 8.38D-12 State 1 2nd order lowering -0.173698319925E-11 norm 1.81D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.143211230864850 Change is -0.000000000006168 DEMax= 6.17D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1432112309 Full Convergence on CI vector ITN= 7 MaxIt=*** E= -99.1432112309 DE=-2.04D-03 Acc= 1.00D-10 Lan= 43 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14321123 ( 1)-0.9521403 ( 55) 0.1056737 ( 6) 0.1021103 ( 416)-0.0978684 ( 48)-0.0968874 ( 409) 0.0942054 ( 435) 0.0852622 ( 172)-0.0597227 ( 473)-0.0501271 ( 437) 0.0488470 ( 1276) 0.0477414 ( 596)-0.0453583 ( 3919) 0.0416379 ( 3926)-0.0413322 ( 40)-0.0371647 ( 3945) 0.0350538 ( 36) 0.0278637 ( 3) 0.0272699 ( 465) 0.0246144 ( 528) 0.0241684 ( 3661) 0.0236297 ( 496) 0.0235865 ( 3753)-0.0234035 ( 190)-0.0206877 ( 4005) 0.0205519 ( 614)-0.0203493 ( 1294) 0.0198917 ( 10297) 0.0188300 ( 4754) 0.0180082 ( 6671)-0.0179287 ( 3775)-0.0168585 ( 3602) 0.0165108 ( 3603) 0.0162238 ( 3583) 0.0159370 ( 1954)-0.0157236 ( 3741) 0.0157072 ( 630)-0.0155030 ( 1310) 0.0153956 ( 2083) 0.0151169 ( 509) 0.0150993 ( 3828) 0.0150626 ( 1326)-0.0150086 ( 2090)-0.0146534 ( 1304) 0.0138164 ( 821)-0.0136697 ( 91) 0.0135214 ( 3948)-0.0124749 ( 624)-0.0122896 ( 21) 0.0120630 ( 78) 0.0120079 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.144786348765630 DEMax= 0.00D+00 State 1 2nd order lowering -0.408167005438E-04 norm 9.60D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001918411901750 Eigenvalues at current iteration: Root 1 : -99.145045422824950 Change is -0.000259074059315 DEMax= 2.59D-04 State 1 2nd order lowering -0.435449629854E-04 norm 8.81D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001123471574306 Eigenvalues at current iteration: Root 1 : -99.145161939735900 Change is -0.000116516910950 DEMax= 1.17D-04 State 1 2nd order lowering -0.848338272893E-05 norm 3.99D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000279131406356 Eigenvalues at current iteration: Root 1 : -99.145183501836440 Change is -0.000021562100542 DEMax= 2.16D-05 State 1 2nd order lowering -0.179109756698E-05 norm 1.99D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000398648590500 Eigenvalues at current iteration: Root 1 : -99.145198310192460 Change is -0.000014808356013 DEMax= 1.48D-05 State 1 2nd order lowering -0.225827756693E-05 norm 1.98D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000178013747591 Eigenvalues at current iteration: Root 1 : -99.145203548441490 Change is -0.000005238249031 DEMax= 5.24D-06 State 1 2nd order lowering -0.622478690899E-06 norm 1.14D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000178431681737 Eigenvalues at current iteration: Root 1 : -99.145206711419530 Change is -0.000003162978047 DEMax= 3.16D-06 State 1 2nd order lowering -0.499616277448E-06 norm 9.86D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000161485077239 Eigenvalues at current iteration: Root 1 : -99.145208617196450 Change is -0.000001905776912 DEMax= 1.91D-06 State 1 2nd order lowering -0.306790050719E-06 norm 7.51D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000111890434805 Eigenvalues at current iteration: Root 1 : -99.145209486735740 Change is -0.000000869539292 DEMax= 8.70D-07 State 1 2nd order lowering -0.155155766139E-06 norm 5.55D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000147498855804 Eigenvalues at current iteration: Root 1 : -99.145210209072220 Change is -0.000000722336480 DEMax= 7.22D-07 State 1 2nd order lowering -0.126527811192E-06 norm 4.74D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000087839190350 Eigenvalues at current iteration: Root 1 : -99.145210525926930 Change is -0.000000316854710 DEMax= 3.17D-07 State 1 2nd order lowering -0.728624001183E-07 norm 3.69D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000103473070825 Eigenvalues at current iteration: Root 1 : -99.145210795911270 Change is -0.000000269984341 DEMax= 2.70D-07 State 1 2nd order lowering -0.522364000966E-07 norm 3.07D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000073018051160 Eigenvalues at current iteration: Root 1 : -99.145210943166500 Change is -0.000000147255236 DEMax= 1.47D-07 State 1 2nd order lowering -0.289239964347E-07 norm 2.31D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000061167337301 Eigenvalues at current iteration: Root 1 : -99.145211036832280 Change is -0.000000093665776 DEMax= 9.37D-08 State 1 2nd order lowering -0.155318743147E-07 norm 1.75D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000057188472848 Eigenvalues at current iteration: Root 1 : -99.145211102309910 Change is -0.000000065477636 DEMax= 6.55D-08 State 1 2nd order lowering -0.146883863131E-07 norm 1.61D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000043074549637 Eigenvalues at current iteration: Root 1 : -99.145211143900750 Change is -0.000000041590837 DEMax= 4.16D-08 State 1 2nd order lowering -0.610721407069E-08 norm 1.09D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000027795425408 Eigenvalues at current iteration: Root 1 : -99.145211165310530 Change is -0.000000021409775 DEMax= 2.14D-08 State 1 2nd order lowering -0.443064170169E-08 norm 8.99D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000021490368044 Eigenvalues at current iteration: Root 1 : -99.145211179175430 Change is -0.000000013864906 DEMax= 1.39D-08 State 1 2nd order lowering -0.316976945060E-08 norm 7.62D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000019258841903 Eigenvalues at current iteration: Root 1 : -99.145211189948030 Change is -0.000000010772595 DEMax= 1.08D-08 State 1 2nd order lowering -0.185131513347E-08 norm 5.85D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000012586252299 Eigenvalues at current iteration: Root 1 : -99.145211195390800 Change is -0.000000005442772 DEMax= 5.44D-09 State 1 2nd order lowering -0.118374485787E-08 norm 4.65D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000011478159197 Eigenvalues at current iteration: Root 1 : -99.145211199235260 Change is -0.000000003844463 DEMax= 3.84D-09 State 1 2nd order lowering -0.620308824488E-09 norm 3.43D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000008014024556 Eigenvalues at current iteration: Root 1 : -99.145211201260450 Change is -0.000000002025189 DEMax= 2.03D-09 State 1 2nd order lowering -0.477415648377E-09 norm 2.92D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000007339274582 Eigenvalues at current iteration: Root 1 : -99.145211202745930 Change is -0.000000001485475 DEMax= 1.49D-09 State 1 2nd order lowering -0.309880353148E-09 norm 2.38D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000005818172747 Eigenvalues at current iteration: Root 1 : -99.145211203702020 Change is -0.000000000956092 DEMax= 9.56D-10 State 1 2nd order lowering -0.190300956795E-09 norm 1.85D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000004104633294 Eigenvalues at current iteration: Root 1 : -99.145211204247790 Change is -0.000000000545768 DEMax= 5.46D-10 State 1 2nd order lowering -0.116475769949E-09 norm 1.49D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000004378880054 Eigenvalues at current iteration: Root 1 : -99.145211204712350 Change is -0.000000000464567 DEMax= 4.65D-10 State 1 2nd order lowering -0.104905669604E-09 norm 1.36D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000003229864799 Eigenvalues at current iteration: Root 1 : -99.145211205000550 Change is -0.000000000288196 DEMax= 2.88D-10 State 1 2nd order lowering -0.611745723822E-10 norm 1.07D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000003185339426 Eigenvalues at current iteration: Root 1 : -99.145211205217190 Change is -0.000000000216644 DEMax= 2.17D-10 State 1 2nd order lowering -0.410089465461E-10 norm 8.78D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000002705471334 Eigenvalues at current iteration: Root 1 : -99.145211205360880 Change is -0.000000000143686 DEMax= 1.44D-10 State 1 2nd order lowering -0.299177030916E-10 norm 7.33D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000002073648291 Eigenvalues at current iteration: Root 1 : -99.145211205449930 Change is -0.000000000089045 DEMax= 8.90D-11 State 1 2nd order lowering -0.172875151983E-10 norm 5.73D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000001852275156 Eigenvalues at current iteration: Root 1 : -99.145211205512990 Change is -0.000000000063068 DEMax= 6.31D-11 State 1 2nd order lowering -0.142742008577E-10 norm 5.05D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000001556917832 Eigenvalues at current iteration: Root 1 : -99.145211205557160 Change is -0.000000000044167 DEMax= 4.42D-11 State 1 2nd order lowering -0.776377877450E-11 norm 3.84D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000001185363827 Eigenvalues at current iteration: Root 1 : -99.145211205584490 Change is -0.000000000027327 DEMax= 2.73D-11 State 1 2nd order lowering -0.547924247755E-11 norm 3.17D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.145211205601630 Change is -0.000000000017138 DEMax= 1.71D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1452112056 Full Convergence on CI vector ITN= 8 MaxIt=*** E= -99.1452112056 DE=-2.00D-03 Acc= 1.00D-10 Lan= 34 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14521121 ( 1)-0.9530415 ( 55) 0.1047294 ( 6) 0.1018534 ( 416)-0.0962486 ( 48)-0.0962069 ( 409) 0.0930971 ( 435) 0.0832982 ( 172)-0.0592482 ( 473)-0.0492834 ( 437) 0.0476897 ( 1276) 0.0469652 ( 596)-0.0454075 ( 3919) 0.0416114 ( 3926)-0.0415519 ( 40)-0.0369587 ( 3945) 0.0359288 ( 36) 0.0270001 ( 3) 0.0254668 ( 465) 0.0244942 ( 496) 0.0240591 ( 528) 0.0237295 ( 3753)-0.0235577 ( 3661) 0.0235344 ( 190)-0.0207685 ( 4005) 0.0204111 ( 614)-0.0203628 ( 1294) 0.0201649 ( 10297) 0.0192185 ( 3602) 0.0186307 ( 4754) 0.0180770 ( 6671)-0.0179941 ( 3775)-0.0177589 ( 3583) 0.0174121 ( 1954)-0.0171858 ( 3603) 0.0167103 ( 3741) 0.0158639 ( 1310) 0.0157875 ( 630)-0.0156374 ( 1326)-0.0155788 ( 3828) 0.0154241 ( 2083) 0.0149362 ( 2090)-0.0147616 ( 509) 0.0145697 ( 91) 0.0134816 ( 821)-0.0131668 ( 1712) 0.0122629 ( 595) 0.0121770 ( 21) 0.0120320 ( 78) 0.0119372 ( 1304) 0.0118565 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.146654837642130 DEMax= 0.00D+00 State 1 2nd order lowering -0.371471237246E-04 norm 9.13D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001603415794818 Eigenvalues at current iteration: Root 1 : -99.146874202748620 Change is -0.000219365106489 DEMax= 2.19D-04 State 1 2nd order lowering -0.372063928853E-04 norm 8.18D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001030818166107 Eigenvalues at current iteration: Root 1 : -99.146977888783820 Change is -0.000103686035203 DEMax= 1.04D-04 State 1 2nd order lowering -0.786600918062E-05 norm 3.83D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000256908686597 Eigenvalues at current iteration: Root 1 : -99.146997462728590 Change is -0.000019573944769 DEMax= 1.96D-05 State 1 2nd order lowering -0.150591805984E-05 norm 1.82D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000323197329757 Eigenvalues at current iteration: Root 1 : -99.147009337450090 Change is -0.000011874721494 DEMax= 1.19D-05 State 1 2nd order lowering -0.186742703116E-05 norm 1.82D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000173217072606 Eigenvalues at current iteration: Root 1 : -99.147014020332390 Change is -0.000004682882306 DEMax= 4.68D-06 State 1 2nd order lowering -0.634608448400E-06 norm 1.13D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000173553205365 Eigenvalues at current iteration: Root 1 : -99.147016898544960 Change is -0.000002878212570 DEMax= 2.88D-06 State 1 2nd order lowering -0.411127947018E-06 norm 9.04D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000167395078772 Eigenvalues at current iteration: Root 1 : -99.147018572179820 Change is -0.000001673634856 DEMax= 1.67D-06 State 1 2nd order lowering -0.297139482708E-06 norm 7.36D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000123558543908 Eigenvalues at current iteration: Root 1 : -99.147019419628530 Change is -0.000000847448717 DEMax= 8.47D-07 State 1 2nd order lowering -0.155989182669E-06 norm 5.50D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000137985609262 Eigenvalues at current iteration: Root 1 : -99.147020050231080 Change is -0.000000630602543 DEMax= 6.31D-07 State 1 2nd order lowering -0.122339564587E-06 norm 4.62D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000087665798596 Eigenvalues at current iteration: Root 1 : -99.147020352299800 Change is -0.000000302068727 DEMax= 3.02D-07 State 1 2nd order lowering -0.674704343860E-07 norm 3.55D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000098487546533 Eigenvalues at current iteration: Root 1 : -99.147020602435650 Change is -0.000000250135841 DEMax= 2.50D-07 State 1 2nd order lowering -0.445746927893E-07 norm 2.88D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000070063622383 Eigenvalues at current iteration: Root 1 : -99.147020741357220 Change is -0.000000138921578 DEMax= 1.39D-07 State 1 2nd order lowering -0.277799746348E-07 norm 2.25D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000052478595039 Eigenvalues at current iteration: Root 1 : -99.147020824998820 Change is -0.000000083641595 DEMax= 8.36D-08 State 1 2nd order lowering -0.118707240577E-07 norm 1.53D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000037218979854 Eigenvalues at current iteration: Root 1 : -99.147020870415400 Change is -0.000000045416584 DEMax= 4.54D-08 State 1 2nd order lowering -0.110203218660E-07 norm 1.39D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000030710656517 Eigenvalues at current iteration: Root 1 : -99.147020902617570 Change is -0.000000032202166 DEMax= 3.22D-08 State 1 2nd order lowering -0.515124337693E-08 norm 9.86D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000018097699366 Eigenvalues at current iteration: Root 1 : -99.147020918881880 Change is -0.000000016264309 DEMax= 1.63D-08 State 1 2nd order lowering -0.318476319675E-08 norm 7.62D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000013783130898 Eigenvalues at current iteration: Root 1 : -99.147020928457830 Change is -0.000000009575956 DEMax= 9.58D-09 State 1 2nd order lowering -0.210923024049E-08 norm 6.26D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000014954735986 Eigenvalues at current iteration: Root 1 : -99.147020935967890 Change is -0.000000007510053 DEMax= 7.51D-09 State 1 2nd order lowering -0.122998195069E-08 norm 4.79D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000010203402660 Eigenvalues at current iteration: Root 1 : -99.147020939714910 Change is -0.000000003747019 DEMax= 3.75D-09 State 1 2nd order lowering -0.807978111951E-09 norm 3.85D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000009789956231 Eigenvalues at current iteration: Root 1 : -99.147020942425570 Change is -0.000000002710664 DEMax= 2.71D-09 State 1 2nd order lowering -0.426257320928E-09 norm 2.85D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000007054641005 Eigenvalues at current iteration: Root 1 : -99.147020943869090 Change is -0.000000001443524 DEMax= 1.44D-09 State 1 2nd order lowering -0.339207347614E-09 norm 2.47D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000006710139890 Eigenvalues at current iteration: Root 1 : -99.147020944963690 Change is -0.000000001094591 DEMax= 1.09D-09 State 1 2nd order lowering -0.234701598876E-09 norm 2.08D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000005799380053 Eigenvalues at current iteration: Root 1 : -99.147020945740880 Change is -0.000000000777192 DEMax= 7.77D-10 State 1 2nd order lowering -0.158107106370E-09 norm 1.69D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000004508825372 Eigenvalues at current iteration: Root 1 : -99.147020946221420 Change is -0.000000000480540 DEMax= 4.81D-10 State 1 2nd order lowering -0.109127905771E-09 norm 1.44D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000005818032922 Eigenvalues at current iteration: Root 1 : -99.147020946682330 Change is -0.000000000460915 DEMax= 4.61D-10 State 1 2nd order lowering -0.101737938092E-09 norm 1.34D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000004421202026 Eigenvalues at current iteration: Root 1 : -99.147020946970540 Change is -0.000000000288210 DEMax= 2.88D-10 State 1 2nd order lowering -0.672326579445E-10 norm 1.10D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000003986715687 Eigenvalues at current iteration: Root 1 : -99.147020947185040 Change is -0.000000000214499 DEMax= 2.14D-10 State 1 2nd order lowering -0.390974319782E-10 norm 8.60D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000003135408857 Eigenvalues at current iteration: Root 1 : -99.147020947322590 Change is -0.000000000137547 DEMax= 1.38D-10 State 1 2nd order lowering -0.303864991978E-10 norm 7.37D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000002463916476 Eigenvalues at current iteration: Root 1 : -99.147020947414190 Change is -0.000000000091603 DEMax= 9.16D-11 State 1 2nd order lowering -0.182614572580E-10 norm 5.85D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000002043601198 Eigenvalues at current iteration: Root 1 : -99.147020947478000 Change is -0.000000000063807 DEMax= 6.38D-11 State 1 2nd order lowering -0.138651631053E-10 norm 4.99D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000001601423306 Eigenvalues at current iteration: Root 1 : -99.147020947521040 Change is -0.000000000043045 DEMax= 4.30D-11 State 1 2nd order lowering -0.792818672730E-11 norm 3.86D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000001173763407 Eigenvalues at current iteration: Root 1 : -99.147020947547820 Change is -0.000000000026773 DEMax= 2.68D-11 State 1 2nd order lowering -0.509922032881E-11 norm 3.06D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.147020947563520 Change is -0.000000000015703 DEMax= 1.57D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1470209476 Full Convergence on CI vector ITN= 9 MaxIt=*** E= -99.1470209476 DE=-1.81D-03 Acc= 1.00D-10 Lan= 34 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14702095 ( 1) 0.9538503 ( 55)-0.1038391 ( 6)-0.1018189 ( 48) 0.0956347 ( 416) 0.0945816 ( 409)-0.0920159 ( 435)-0.0814817 ( 172) 0.0588610 ( 473) 0.0480194 ( 1276)-0.0465623 ( 437)-0.0462858 ( 596) 0.0457301 ( 3926) 0.0416966 ( 3919)-0.0415947 ( 40) 0.0367737 ( 3945)-0.0366602 ( 36)-0.0257023 ( 496)-0.0246229 ( 465)-0.0245267 ( 3)-0.0237129 ( 3753) 0.0237073 ( 3661)-0.0234626 ( 528)-0.0231970 ( 190) 0.0208112 ( 614) 0.0203535 ( 1294)-0.0203017 ( 4005)-0.0202993 ( 3602)-0.0199977 ( 10297)-0.0195261 ( 1954) 0.0189330 ( 3583)-0.0182520 ( 4754)-0.0181321 ( 3775) 0.0181286 ( 6671) 0.0179893 ( 3603)-0.0171341 ( 1310)-0.0160622 ( 3741)-0.0159389 ( 1326) 0.0159232 ( 630) 0.0157398 ( 3828)-0.0156519 ( 2090) 0.0148107 ( 2083)-0.0148095 ( 509)-0.0145591 ( 91)-0.0138583 ( 595)-0.0131710 ( 1712)-0.0126341 ( 3655)-0.0123393 ( 3857)-0.0122669 ( 821) 0.0122409 ( 592)-0.0120947 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.148106832592560 DEMax= 0.00D+00 State 1 2nd order lowering -0.276817197604E-04 norm 7.87D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001363703830431 Eigenvalues at current iteration: Root 1 : -99.148264151992580 Change is -0.000157319400017 DEMax= 1.57D-04 State 1 2nd order lowering -0.266356175429E-04 norm 6.95D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000974934352495 Eigenvalues at current iteration: Root 1 : -99.148341127805890 Change is -0.000076975813315 DEMax= 7.70D-05 State 1 2nd order lowering -0.610838663868E-05 norm 3.36D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000217189317462 Eigenvalues at current iteration: Root 1 : -99.148356088986330 Change is -0.000014961180440 DEMax= 1.50D-05 State 1 2nd order lowering -0.110205810133E-05 norm 1.56D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000290527662406 Eigenvalues at current iteration: Root 1 : -99.148364528895170 Change is -0.000008439908839 DEMax= 8.44D-06 State 1 2nd order lowering -0.134811187464E-05 norm 1.56D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000169960464875 Eigenvalues at current iteration: Root 1 : -99.148368115838270 Change is -0.000003586943095 DEMax= 3.59D-06 State 1 2nd order lowering -0.536395088033E-06 norm 1.03D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000168358393246 Eigenvalues at current iteration: Root 1 : -99.148370445730890 Change is -0.000002329892624 DEMax= 2.33D-06 State 1 2nd order lowering -0.309076961727E-06 norm 7.86D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000138847646755 Eigenvalues at current iteration: Root 1 : -99.148371705438710 Change is -0.000001259707815 DEMax= 1.26D-06 State 1 2nd order lowering -0.227715193030E-06 norm 6.47D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000106396627720 Eigenvalues at current iteration: Root 1 : -99.148372381836950 Change is -0.000000676398244 DEMax= 6.76D-07 State 1 2nd order lowering -0.131490852142E-06 norm 5.03D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000114914305601 Eigenvalues at current iteration: Root 1 : -99.148372899122040 Change is -0.000000517285088 DEMax= 5.17D-07 State 1 2nd order lowering -0.903839714051E-07 norm 3.97D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000061656580746 Eigenvalues at current iteration: Root 1 : -99.148373112724780 Change is -0.000000213602746 DEMax= 2.14D-07 State 1 2nd order lowering -0.468589024477E-07 norm 2.96D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000066724623374 Eigenvalues at current iteration: Root 1 : -99.148373285158950 Change is -0.000000172434170 DEMax= 1.72D-07 State 1 2nd order lowering -0.322360657967E-07 norm 2.44D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000048472956367 Eigenvalues at current iteration: Root 1 : -99.148373386072000 Change is -0.000000100913041 DEMax= 1.01D-07 State 1 2nd order lowering -0.200344536949E-07 norm 1.89D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000031579055156 Eigenvalues at current iteration: Root 1 : -99.148373441412520 Change is -0.000000055340521 DEMax= 5.53D-08 State 1 2nd order lowering -0.786831293474E-08 norm 1.23D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000018343425239 Eigenvalues at current iteration: Root 1 : -99.148373467600990 Change is -0.000000026188474 DEMax= 2.62D-08 State 1 2nd order lowering -0.705596229460E-08 norm 1.10D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000015929328882 Eigenvalues at current iteration: Root 1 : -99.148373487994330 Change is -0.000000020393344 DEMax= 2.04D-08 State 1 2nd order lowering -0.332392666831E-08 norm 7.91D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000010413841589 Eigenvalues at current iteration: Root 1 : -99.148373498303980 Change is -0.000000010309648 DEMax= 1.03D-08 State 1 2nd order lowering -0.217134689408E-08 norm 6.27D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000009927177290 Eigenvalues at current iteration: Root 1 : -99.148373504827490 Change is -0.000000006523507 DEMax= 6.52D-09 State 1 2nd order lowering -0.127834195740E-08 norm 4.91D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000010625910122 Eigenvalues at current iteration: Root 1 : -99.148373509313020 Change is -0.000000004485528 DEMax= 4.49D-09 State 1 2nd order lowering -0.818378961181E-09 norm 3.88D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000008673079541 Eigenvalues at current iteration: Root 1 : -99.148373511800370 Change is -0.000000002487354 DEMax= 2.49D-09 State 1 2nd order lowering -0.585766011980E-09 norm 3.28D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000010114104192 Eigenvalues at current iteration: Root 1 : -99.148373513898790 Change is -0.000000002098417 DEMax= 2.10D-09 State 1 2nd order lowering -0.351575484577E-09 norm 2.56D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000007237704599 Eigenvalues at current iteration: Root 1 : -99.148373514994360 Change is -0.000000001095572 DEMax= 1.10D-09 State 1 2nd order lowering -0.274837455664E-09 norm 2.25D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000008741489901 Eigenvalues at current iteration: Root 1 : -99.148373516022600 Change is -0.000000001028241 DEMax= 1.03D-09 State 1 2nd order lowering -0.210641621232E-09 norm 1.99D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000007939488751 Eigenvalues at current iteration: Root 1 : -99.148373516786660 Change is -0.000000000764061 DEMax= 7.64D-10 State 1 2nd order lowering -0.152860432731E-09 norm 1.68D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000006144189448 Eigenvalues at current iteration: Root 1 : -99.148373517285040 Change is -0.000000000498375 DEMax= 4.98D-10 State 1 2nd order lowering -0.106281226810E-09 norm 1.42D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000006376708602 Eigenvalues at current iteration: Root 1 : -99.148373517726610 Change is -0.000000000441574 DEMax= 4.42D-10 State 1 2nd order lowering -0.927826146045E-10 norm 1.29D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000004220415160 Eigenvalues at current iteration: Root 1 : -99.148373517987450 Change is -0.000000000260840 DEMax= 2.61D-10 State 1 2nd order lowering -0.559242510348E-10 norm 1.01D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000003528091814 Eigenvalues at current iteration: Root 1 : -99.148373518172210 Change is -0.000000000184755 DEMax= 1.85D-10 State 1 2nd order lowering -0.298878060737E-10 norm 7.56D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000002439737640 Eigenvalues at current iteration: Root 1 : -99.148373518278190 Change is -0.000000000105985 DEMax= 1.06D-10 State 1 2nd order lowering -0.213046108442E-10 norm 6.21D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000001745956677 Eigenvalues at current iteration: Root 1 : -99.148373518342750 Change is -0.000000000064560 DEMax= 6.46D-11 State 1 2nd order lowering -0.130638488344E-10 norm 4.94D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000001447488555 Eigenvalues at current iteration: Root 1 : -99.148373518388130 Change is -0.000000000045375 DEMax= 4.54D-11 State 1 2nd order lowering -0.958869375881E-11 norm 4.15D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000001053115001 Eigenvalues at current iteration: Root 1 : -99.148373518416730 Change is -0.000000000028606 DEMax= 2.86D-11 State 1 2nd order lowering -0.509502342511E-11 norm 3.10D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.148373518433840 Change is -0.000000000017110 DEMax= 1.71D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1483735184 Full Convergence on CI vector ITN= 10 MaxIt=*** E= -99.1483735184 DE=-1.35D-03 Acc= 1.00D-10 Lan= 33 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14837352 ( 1) 0.9545588 ( 55)-0.1030983 ( 6)-0.1018427 ( 48) 0.0951828 ( 416) 0.0930220 ( 409)-0.0910087 ( 435)-0.0798524 ( 172) 0.0585915 ( 473) 0.0465357 ( 1276)-0.0464863 ( 596) 0.0461848 ( 437)-0.0448240 ( 3926) 0.0417605 ( 3919)-0.0415976 ( 3945)-0.0371650 ( 40) 0.0365914 ( 496)-0.0251228 ( 465)-0.0245995 ( 36)-0.0242803 ( 3753) 0.0238377 ( 3661)-0.0234372 ( 528)-0.0225513 ( 3)-0.0222738 ( 190) 0.0208054 ( 3602)-0.0206541 ( 1954) 0.0205715 ( 614) 0.0203101 ( 1294)-0.0203081 ( 4005)-0.0202220 ( 10297)-0.0197355 ( 3583)-0.0186130 ( 4754)-0.0181604 ( 3775) 0.0181450 ( 6671) 0.0179228 ( 3603)-0.0174295 ( 1310)-0.0161970 ( 1326) 0.0160383 ( 3741)-0.0159686 ( 630) 0.0157816 ( 3828)-0.0157532 ( 509)-0.0148213 ( 2090) 0.0148076 ( 2083)-0.0147366 ( 91)-0.0144532 ( 595)-0.0137056 ( 3655)-0.0130239 ( 592)-0.0129215 ( 1712)-0.0126944 ( 3857)-0.0125490 ( 3752)-0.0122089 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.149037580516320 DEMax= 0.00D+00 State 1 2nd order lowering -0.173653408624E-04 norm 6.23D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001133612313175 Eigenvalues at current iteration: Root 1 : -99.149135449753060 Change is -0.000097869236740 DEMax= 9.79D-05 State 1 2nd order lowering -0.164137898996E-04 norm 5.48D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000824253063603 Eigenvalues at current iteration: Root 1 : -99.149184075703590 Change is -0.000048625950527 DEMax= 4.86D-05 State 1 2nd order lowering -0.400659802782E-05 norm 2.72D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000179564375017 Eigenvalues at current iteration: Root 1 : -99.149193817380490 Change is -0.000009741676905 DEMax= 9.74D-06 State 1 2nd order lowering -0.713215874319E-06 norm 1.25D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000240440868680 Eigenvalues at current iteration: Root 1 : -99.149199118830500 Change is -0.000005301450003 DEMax= 5.30D-06 State 1 2nd order lowering -0.840238596237E-06 norm 1.24D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000151617695367 Eigenvalues at current iteration: Root 1 : -99.149201457796810 Change is -0.000002338966311 DEMax= 2.34D-06 State 1 2nd order lowering -0.380424076662E-06 norm 8.66D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000164369775311 Eigenvalues at current iteration: Root 1 : -99.149203083370640 Change is -0.000001625573830 DEMax= 1.63D-06 State 1 2nd order lowering -0.203166582459E-06 norm 6.37D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000119348873397 Eigenvalues at current iteration: Root 1 : -99.149203880335490 Change is -0.000000796964855 DEMax= 7.97D-07 State 1 2nd order lowering -0.148153111358E-06 norm 5.22D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000091136807608 Eigenvalues at current iteration: Root 1 : -99.149204323222140 Change is -0.000000442886645 DEMax= 4.43D-07 State 1 2nd order lowering -0.935931028280E-07 norm 4.20D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000094840490700 Eigenvalues at current iteration: Root 1 : -99.149204671475060 Change is -0.000000348252925 DEMax= 3.48D-07 State 1 2nd order lowering -0.633990090241E-07 norm 3.29D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000047425967236 Eigenvalues at current iteration: Root 1 : -99.149204812659820 Change is -0.000000141184756 DEMax= 1.41D-07 State 1 2nd order lowering -0.266360782613E-07 norm 2.27D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000046894939463 Eigenvalues at current iteration: Root 1 : -99.149204917942170 Change is -0.000000105282354 DEMax= 1.05D-07 State 1 2nd order lowering -0.192754667039E-07 norm 1.90D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000033523397150 Eigenvalues at current iteration: Root 1 : -99.149204980290830 Change is -0.000000062348661 DEMax= 6.23D-08 State 1 2nd order lowering -0.116752351116E-07 norm 1.45D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000020251672977 Eigenvalues at current iteration: Root 1 : -99.149205013043210 Change is -0.000000032752382 DEMax= 3.28D-08 State 1 2nd order lowering -0.455111608627E-08 norm 9.45D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000012810799315 Eigenvalues at current iteration: Root 1 : -99.149205029300560 Change is -0.000000016257346 DEMax= 1.63D-08 State 1 2nd order lowering -0.405868245953E-08 norm 8.37D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000013469503571 Eigenvalues at current iteration: Root 1 : -99.149205040463610 Change is -0.000000011163053 DEMax= 1.12D-08 State 1 2nd order lowering -0.184041667544E-08 norm 5.93D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000012576106711 Eigenvalues at current iteration: Root 1 : -99.149205046645280 Change is -0.000000006181665 DEMax= 6.18D-09 State 1 2nd order lowering -0.134049942915E-08 norm 4.91D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000012224387083 Eigenvalues at current iteration: Root 1 : -99.149205050676190 Change is -0.000000004030909 DEMax= 4.03D-09 State 1 2nd order lowering -0.788518468723E-09 norm 3.84D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000012034092125 Eigenvalues at current iteration: Root 1 : -99.149205053359270 Change is -0.000000002683080 DEMax= 2.68D-09 State 1 2nd order lowering -0.525028907025E-09 norm 3.12D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000010585993743 Eigenvalues at current iteration: Root 1 : -99.149205055039120 Change is -0.000000001679851 DEMax= 1.68D-09 State 1 2nd order lowering -0.458974333970E-09 norm 2.86D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000012758603411 Eigenvalues at current iteration: Root 1 : -99.149205056628740 Change is -0.000000001589626 DEMax= 1.59D-09 State 1 2nd order lowering -0.277573457943E-09 norm 2.28D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000008957341584 Eigenvalues at current iteration: Root 1 : -99.149205057507440 Change is -0.000000000878700 DEMax= 8.79D-10 State 1 2nd order lowering -0.229331514341E-09 norm 2.05D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000010694868858 Eigenvalues at current iteration: Root 1 : -99.149205058380090 Change is -0.000000000872646 DEMax= 8.73D-10 State 1 2nd order lowering -0.174604462827E-09 norm 1.81D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000008457746818 Eigenvalues at current iteration: Root 1 : -99.149205058979020 Change is -0.000000000598931 DEMax= 5.99D-10 State 1 2nd order lowering -0.118348242241E-09 norm 1.47D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000005824618999 Eigenvalues at current iteration: Root 1 : -99.149205059343870 Change is -0.000000000364849 DEMax= 3.65D-10 State 1 2nd order lowering -0.764400839744E-10 norm 1.20D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000005107331304 Eigenvalues at current iteration: Root 1 : -99.149205059628760 Change is -0.000000000284885 DEMax= 2.85D-10 State 1 2nd order lowering -0.581153502176E-10 norm 1.02D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000003135314835 Eigenvalues at current iteration: Root 1 : -99.149205059788540 Change is -0.000000000159787 DEMax= 1.60D-10 State 1 2nd order lowering -0.319763204252E-10 norm 7.73D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000002435281683 Eigenvalues at current iteration: Root 1 : -99.149205059900070 Change is -0.000000000111527 DEMax= 1.12D-10 State 1 2nd order lowering -0.167719387155E-10 norm 5.66D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000001465108023 Eigenvalues at current iteration: Root 1 : -99.149205059956730 Change is -0.000000000056659 DEMax= 5.67D-11 State 1 2nd order lowering -0.113369426900E-10 norm 4.53D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000001052829956 Eigenvalues at current iteration: Root 1 : -99.149205059990000 Change is -0.000000000033268 DEMax= 3.33D-11 State 1 2nd order lowering -0.705718402265E-11 norm 3.62D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.149205060014240 Change is -0.000000000024244 DEMax= 2.42D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1492050600 Full Convergence on CI vector ITN= 11 MaxIt=*** E= -99.1492050600 DE=-8.32D-04 Acc= 1.00D-10 Lan= 31 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14920506 ( 1) 0.9551425 ( 55)-0.1025547 ( 6)-0.1018724 ( 48) 0.0948576 ( 416) 0.0916680 ( 409)-0.0901580 ( 435)-0.0784660 ( 172) 0.0584326 ( 1276)-0.0466189 ( 596) 0.0465836 ( 473) 0.0450491 ( 437)-0.0435745 ( 3926) 0.0417655 ( 3919)-0.0416073 ( 3945)-0.0374499 ( 40) 0.0364250 ( 496)-0.0254804 ( 465)-0.0246525 ( 3753) 0.0239329 ( 3661)-0.0234423 ( 36)-0.0229575 ( 528)-0.0218762 ( 1954) 0.0218429 ( 3)-0.0213173 ( 3602)-0.0208038 ( 190) 0.0207774 ( 614) 0.0202453 ( 1294)-0.0202410 ( 4005)-0.0201739 ( 10297)-0.0198490 ( 3583)-0.0186838 ( 4754)-0.0181650 ( 3775) 0.0179865 ( 6671) 0.0178326 ( 3603)-0.0176009 ( 1310)-0.0162224 ( 1326) 0.0159959 ( 3741)-0.0159770 ( 630) 0.0157727 ( 3828)-0.0157692 ( 509)-0.0151140 ( 91)-0.0150585 ( 2090) 0.0147760 ( 2083)-0.0147037 ( 595)-0.0139689 ( 592)-0.0136209 ( 3655)-0.0135498 ( 3752)-0.0130812 ( 3857)-0.0125738 ( 1712)-0.0125094 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.149564335970510 DEMax= 0.00D+00 State 1 2nd order lowering -0.947553079364E-05 norm 4.61D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000862149980172 Eigenvalues at current iteration: Root 1 : -99.149618367783230 Change is -0.000054031812724 DEMax= 5.40D-05 State 1 2nd order lowering -0.900578908405E-05 norm 4.07D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000624017878514 Eigenvalues at current iteration: Root 1 : -99.149645418510840 Change is -0.000027050727610 DEMax= 2.71D-05 State 1 2nd order lowering -0.226619971967E-05 norm 2.04D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000141657600097 Eigenvalues at current iteration: Root 1 : -99.149650907983900 Change is -0.000005489473054 DEMax= 5.49D-06 State 1 2nd order lowering -0.406575804794E-06 norm 9.45D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000190339907529 Eigenvalues at current iteration: Root 1 : -99.149653870606580 Change is -0.000002962622688 DEMax= 2.96D-06 State 1 2nd order lowering -0.457520155321E-06 norm 9.16D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000125166651252 Eigenvalues at current iteration: Root 1 : -99.149655169313930 Change is -0.000001298707346 DEMax= 1.30D-06 State 1 2nd order lowering -0.221442061716E-06 norm 6.59D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000138237549944 Eigenvalues at current iteration: Root 1 : -99.149656102435330 Change is -0.000000933121399 DEMax= 9.33D-07 State 1 2nd order lowering -0.112511098188E-06 norm 4.73D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000091020717689 Eigenvalues at current iteration: Root 1 : -99.149656518443000 Change is -0.000000416007666 DEMax= 4.16D-07 State 1 2nd order lowering -0.824122590598E-07 norm 3.86D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000068809382575 Eigenvalues at current iteration: Root 1 : -99.149656757409620 Change is -0.000000238966621 DEMax= 2.39D-07 State 1 2nd order lowering -0.537819180215E-07 norm 3.16D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000070670017578 Eigenvalues at current iteration: Root 1 : -99.149656952035470 Change is -0.000000194625855 DEMax= 1.95D-07 State 1 2nd order lowering -0.360603639443E-07 norm 2.48D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000035474381344 Eigenvalues at current iteration: Root 1 : -99.149657033948270 Change is -0.000000081912802 DEMax= 8.19D-08 State 1 2nd order lowering -0.131625995222E-07 norm 1.61D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000031488979246 Eigenvalues at current iteration: Root 1 : -99.149657088945620 Change is -0.000000054997344 DEMax= 5.50D-08 State 1 2nd order lowering -0.966635571752E-08 norm 1.34D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000020609828429 Eigenvalues at current iteration: Root 1 : -99.149657119281190 Change is -0.000000030335571 DEMax= 3.03D-08 State 1 2nd order lowering -0.570034564071E-08 norm 1.01D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000012162703829 Eigenvalues at current iteration: Root 1 : -99.149657135165540 Change is -0.000000015884353 DEMax= 1.59D-08 State 1 2nd order lowering -0.242130319680E-08 norm 6.83D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000009538183075 Eigenvalues at current iteration: Root 1 : -99.149657143334120 Change is -0.000000008168584 DEMax= 8.17D-09 State 1 2nd order lowering -0.203419894501E-08 norm 5.93D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000009713297180 Eigenvalues at current iteration: Root 1 : -99.149657148958710 Change is -0.000000005624585 DEMax= 5.62D-09 State 1 2nd order lowering -0.830191165261E-09 norm 4.02D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000008810654472 Eigenvalues at current iteration: Root 1 : -99.149657151851500 Change is -0.000000002892790 DEMax= 2.89D-09 State 1 2nd order lowering -0.621907616076E-09 norm 3.34D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000008313506937 Eigenvalues at current iteration: Root 1 : -99.149657153667050 Change is -0.000000001815550 DEMax= 1.82D-09 State 1 2nd order lowering -0.351277850039E-09 norm 2.56D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000007771454042 Eigenvalues at current iteration: Root 1 : -99.149657154794300 Change is -0.000000001127248 DEMax= 1.13D-09 State 1 2nd order lowering -0.234210508575E-09 norm 2.07D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000007301304075 Eigenvalues at current iteration: Root 1 : -99.149657155538420 Change is -0.000000000744123 DEMax= 7.44D-10 State 1 2nd order lowering -0.194598273777E-09 norm 1.88D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000009076659500 Eigenvalues at current iteration: Root 1 : -99.149657156251850 Change is -0.000000000713428 DEMax= 7.13D-10 State 1 2nd order lowering -0.118398048572E-09 norm 1.50D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000006197691390 Eigenvalues at current iteration: Root 1 : -99.149657156631510 Change is -0.000000000379657 DEMax= 3.80D-10 State 1 2nd order lowering -0.100407091162E-09 norm 1.35D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000007215807236 Eigenvalues at current iteration: Root 1 : -99.149657156998670 Change is -0.000000000367166 DEMax= 3.67D-10 State 1 2nd order lowering -0.738958639039E-10 norm 1.17D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000005444786251 Eigenvalues at current iteration: Root 1 : -99.149657157237700 Change is -0.000000000239027 DEMax= 2.39D-10 State 1 2nd order lowering -0.475868360365E-10 norm 9.33D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000003881692980 Eigenvalues at current iteration: Root 1 : -99.149657157386570 Change is -0.000000000148873 DEMax= 1.49D-10 State 1 2nd order lowering -0.299613757754E-10 norm 7.53D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000003314343655 Eigenvalues at current iteration: Root 1 : -99.149657157498150 Change is -0.000000000111584 DEMax= 1.12D-10 State 1 2nd order lowering -0.224908225984E-10 norm 6.35D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000002078799776 Eigenvalues at current iteration: Root 1 : -99.149657157561390 Change is -0.000000000063238 DEMax= 6.32D-11 State 1 2nd order lowering -0.130908697661E-10 norm 4.95D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000001704569942 Eigenvalues at current iteration: Root 1 : -99.149657157607760 Change is -0.000000000046370 DEMax= 4.64D-11 State 1 2nd order lowering -0.741576822442E-11 norm 3.72D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.149657157630490 Change is -0.000000000022723 DEMax= 2.27D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1496571576 Full Convergence on CI vector ITN= 12 MaxIt=*** E= -99.1496571576 DE=-4.52D-04 Acc= 1.00D-10 Lan= 29 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14965716 ( 1) 0.9555864 ( 55)-0.1021852 ( 6)-0.1018984 ( 48) 0.0946387 ( 416) 0.0906146 ( 409)-0.0894944 ( 435)-0.0773735 ( 172) 0.0583551 ( 596) 0.0468815 ( 1276)-0.0467941 ( 473) 0.0438206 ( 437)-0.0426129 ( 3926) 0.0417420 ( 3919)-0.0416187 ( 3945)-0.0375795 ( 40) 0.0362836 ( 496)-0.0257366 ( 465)-0.0246711 ( 3753) 0.0240024 ( 3661)-0.0234572 ( 1954) 0.0226681 ( 36)-0.0219536 ( 528)-0.0212682 ( 190) 0.0207468 ( 3)-0.0207217 ( 3602)-0.0206981 ( 614) 0.0201794 ( 1294)-0.0201539 ( 4005)-0.0201441 ( 10297)-0.0199018 ( 3583)-0.0186239 ( 4754)-0.0181615 ( 3775) 0.0178053 ( 6671) 0.0177396 ( 3603)-0.0176777 ( 1310)-0.0161893 ( 3741)-0.0159824 ( 1326) 0.0158928 ( 3828)-0.0157502 ( 630) 0.0157328 ( 91)-0.0154793 ( 509)-0.0152345 ( 2090) 0.0147391 ( 2083)-0.0146920 ( 592)-0.0140982 ( 595)-0.0140732 ( 3655)-0.0139106 ( 3752)-0.0137521 ( 476) 0.0125198 ( 3857)-0.0124823 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.149834465290170 DEMax= 0.00D+00 State 1 2nd order lowering -0.501972095175E-05 norm 3.36D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000623660778427 Eigenvalues at current iteration: Root 1 : -99.149864178973020 Change is -0.000029713682849 DEMax= 2.97D-05 State 1 2nd order lowering -0.482769643554E-05 norm 2.98D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000427185170946 Eigenvalues at current iteration: Root 1 : -99.149878594355530 Change is -0.000014415382509 DEMax= 1.44D-05 State 1 2nd order lowering -0.120263979052E-05 norm 1.49D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000114949175022 Eigenvalues at current iteration: Root 1 : -99.149881504367160 Change is -0.000002910011631 DEMax= 2.91D-06 State 1 2nd order lowering -0.225130625873E-06 norm 7.02D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000141837173714 Eigenvalues at current iteration: Root 1 : -99.149883114649240 Change is -0.000001610282084 DEMax= 1.61D-06 State 1 2nd order lowering -0.233990391491E-06 norm 6.58D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000090073532099 Eigenvalues at current iteration: Root 1 : -99.149883782016590 Change is -0.000000667367345 DEMax= 6.67D-07 State 1 2nd order lowering -0.119006769068E-06 norm 4.81D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000101104988034 Eigenvalues at current iteration: Root 1 : -99.149884269796200 Change is -0.000000487779616 DEMax= 4.88D-07 State 1 2nd order lowering -0.602464591770E-07 norm 3.42D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000060587468826 Eigenvalues at current iteration: Root 1 : -99.149884467293930 Change is -0.000000197497727 DEMax= 1.97D-07 State 1 2nd order lowering -0.465186924065E-07 norm 2.85D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000051324196198 Eigenvalues at current iteration: Root 1 : -99.149884594682160 Change is -0.000000127388233 DEMax= 1.27D-07 State 1 2nd order lowering -0.283441466693E-07 norm 2.31D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000055241480441 Eigenvalues at current iteration: Root 1 : -99.149884701713670 Change is -0.000000107031511 DEMax= 1.07D-07 State 1 2nd order lowering -0.193082998923E-07 norm 1.83D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000028448576062 Eigenvalues at current iteration: Root 1 : -99.149884748069980 Change is -0.000000046356305 DEMax= 4.64D-08 State 1 2nd order lowering -0.650291010823E-08 norm 1.14D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000021918161441 Eigenvalues at current iteration: Root 1 : -99.149884775430170 Change is -0.000000027360187 DEMax= 2.74D-08 State 1 2nd order lowering -0.513952777881E-08 norm 9.65D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000013972312445 Eigenvalues at current iteration: Root 1 : -99.149884789829510 Change is -0.000000014399347 DEMax= 1.44D-08 State 1 2nd order lowering -0.296510067684E-08 norm 7.29D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000009458514647 Eigenvalues at current iteration: Root 1 : -99.149884798090210 Change is -0.000000008260699 DEMax= 8.26D-09 State 1 2nd order lowering -0.133982882884E-08 norm 5.03D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000006763309473 Eigenvalues at current iteration: Root 1 : -99.149884802294610 Change is -0.000000004204395 DEMax= 4.20D-09 State 1 2nd order lowering -0.101537991666E-08 norm 4.24D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000006763705104 Eigenvalues at current iteration: Root 1 : -99.149884805372010 Change is -0.000000003077403 DEMax= 3.08D-09 State 1 2nd order lowering -0.429089337530E-09 norm 2.87D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000005138422578 Eigenvalues at current iteration: Root 1 : -99.149884806725590 Change is -0.000000001353584 DEMax= 1.35D-09 State 1 2nd order lowering -0.332504261113E-09 norm 2.42D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000005450783075 Eigenvalues at current iteration: Root 1 : -99.149884807683660 Change is -0.000000000958067 DEMax= 9.58D-10 State 1 2nd order lowering -0.169944565151E-09 norm 1.79D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000004932579204 Eigenvalues at current iteration: Root 1 : -99.149884808242360 Change is -0.000000000558700 DEMax= 5.59D-10 State 1 2nd order lowering -0.112432922319E-09 norm 1.45D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000004817186124 Eigenvalues at current iteration: Root 1 : -99.149884808618510 Change is -0.000000000376147 DEMax= 3.76D-10 State 1 2nd order lowering -0.893085525625E-10 norm 1.29D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000005766966261 Eigenvalues at current iteration: Root 1 : -99.149884808959470 Change is -0.000000000340961 DEMax= 3.41D-10 State 1 2nd order lowering -0.596457914181E-10 norm 1.05D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000003759906346 Eigenvalues at current iteration: Root 1 : -99.149884809134210 Change is -0.000000000174737 DEMax= 1.75D-10 State 1 2nd order lowering -0.453865587000E-10 norm 9.15D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000004633446574 Eigenvalues at current iteration: Root 1 : -99.149884809310270 Change is -0.000000000176058 DEMax= 1.76D-10 State 1 2nd order lowering -0.325879853321E-10 norm 7.81D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000003363033530 Eigenvalues at current iteration: Root 1 : -99.149884809419360 Change is -0.000000000109097 DEMax= 1.09D-10 State 1 2nd order lowering -0.206072664074E-10 norm 6.18D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000002403767931 Eigenvalues at current iteration: Root 1 : -99.149884809486810 Change is -0.000000000067445 DEMax= 6.74D-11 State 1 2nd order lowering -0.133089429446E-10 norm 5.01D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000001932293557 Eigenvalues at current iteration: Root 1 : -99.149884809534310 Change is -0.000000000047507 DEMax= 4.75D-11 State 1 2nd order lowering -0.101568241923E-10 norm 4.24D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000001250367466 Eigenvalues at current iteration: Root 1 : -99.149884809562140 Change is -0.000000000027825 DEMax= 2.78D-11 State 1 2nd order lowering -0.570427143308E-11 norm 3.28D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000001121481323 Eigenvalues at current iteration: Root 1 : -99.149884809582960 Change is -0.000000000020819 DEMax= 2.08D-11 State 1 2nd order lowering -0.325105564814E-11 norm 2.47D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.149884809592950 Change is -0.000000000009990 DEMax= 9.99D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1498848096 Full Convergence on CI vector ITN= 13 MaxIt=*** E= -99.1498848096 DE=-2.28D-04 Acc= 1.00D-10 Lan= 29 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.14988481 ( 1) 0.9559083 ( 55)-0.1019641 ( 6)-0.1019237 ( 48) 0.0945019 ( 416) 0.0898348 ( 409)-0.0889839 ( 435)-0.0765325 ( 172) 0.0583290 ( 596) 0.0470879 ( 1276)-0.0469345 ( 473) 0.0429004 ( 437)-0.0418961 ( 3926) 0.0417144 ( 3919)-0.0416204 ( 3945)-0.0376273 ( 40) 0.0361729 ( 496)-0.0258809 ( 465)-0.0246637 ( 3753) 0.0240566 ( 3661)-0.0234604 ( 1954) 0.0232071 ( 36)-0.0212673 ( 528)-0.0207434 ( 190) 0.0207299 ( 3602)-0.0204987 ( 3)-0.0203424 ( 4005)-0.0201258 ( 614) 0.0201224 ( 1294)-0.0200780 ( 10297)-0.0199167 ( 3583)-0.0185339 ( 4754)-0.0181600 ( 3603)-0.0177105 ( 6671) 0.0176578 ( 3775) 0.0176464 ( 1310)-0.0161347 ( 3741)-0.0159890 ( 1326) 0.0157854 ( 91)-0.0157616 ( 3828)-0.0157261 ( 630) 0.0156796 ( 509)-0.0152430 ( 2090) 0.0147096 ( 2083)-0.0146879 ( 592)-0.0144023 ( 3752)-0.0142828 ( 3655)-0.0141470 ( 595)-0.0141017 ( 476) 0.0127396 ( 3857)-0.0123628 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150040618993100 DEMax= 0.00D+00 State 1 2nd order lowering -0.317485010340E-05 norm 2.68D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000481805791753 Eigenvalues at current iteration: Root 1 : -99.150060851391730 Change is -0.000020232398626 DEMax= 2.02D-05 State 1 2nd order lowering -0.311849869253E-05 norm 2.40D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000296401403964 Eigenvalues at current iteration: Root 1 : -99.150070047374910 Change is -0.000009195983182 DEMax= 9.20D-06 State 1 2nd order lowering -0.767988999118E-06 norm 1.19D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000102437716151 Eigenvalues at current iteration: Root 1 : -99.150071942583880 Change is -0.000001895208968 DEMax= 1.90D-06 State 1 2nd order lowering -0.178108069741E-06 norm 6.22D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000145159397606 Eigenvalues at current iteration: Root 1 : -99.150073246824080 Change is -0.000001304240200 DEMax= 1.30D-06 State 1 2nd order lowering -0.161686227887E-06 norm 5.50D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000072962139275 Eigenvalues at current iteration: Root 1 : -99.150073703397710 Change is -0.000000456573630 DEMax= 4.57D-07 State 1 2nd order lowering -0.845429705199E-07 norm 4.05D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000084967382676 Eigenvalues at current iteration: Root 1 : -99.150074053589900 Change is -0.000000350192195 DEMax= 3.50D-07 State 1 2nd order lowering -0.405503583726E-07 norm 2.84D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000058818109894 Eigenvalues at current iteration: Root 1 : -99.150074205240670 Change is -0.000000151650767 DEMax= 1.52D-07 State 1 2nd order lowering -0.311324373480E-07 norm 2.39D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000052641335558 Eigenvalues at current iteration: Root 1 : -99.150074304252170 Change is -0.000000099011501 DEMax= 9.90D-08 State 1 2nd order lowering -0.253293215409E-07 norm 2.15D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000059877119616 Eigenvalues at current iteration: Root 1 : -99.150074395436620 Change is -0.000000091184447 DEMax= 9.12D-08 State 1 2nd order lowering -0.151773975593E-07 norm 1.62D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000026333810900 Eigenvalues at current iteration: Root 1 : -99.150074429889680 Change is -0.000000034453066 DEMax= 3.45D-08 State 1 2nd order lowering -0.616242180034E-08 norm 1.10D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000024553761405 Eigenvalues at current iteration: Root 1 : -99.150074456627590 Change is -0.000000026737908 DEMax= 2.67D-08 State 1 2nd order lowering -0.435962628232E-08 norm 9.04D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000018438346448 Eigenvalues at current iteration: Root 1 : -99.150074470209390 Change is -0.000000013581797 DEMax= 1.36D-08 State 1 2nd order lowering -0.271363145927E-08 norm 7.04D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000016695057591 Eigenvalues at current iteration: Root 1 : -99.150074478429990 Change is -0.000000008220596 DEMax= 8.22D-09 State 1 2nd order lowering -0.155686910562E-08 norm 5.46D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000017817194061 Eigenvalues at current iteration: Root 1 : -99.150074484262600 Change is -0.000000005832618 DEMax= 5.83D-09 State 1 2nd order lowering -0.144915876524E-08 norm 5.04D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000016737572712 Eigenvalues at current iteration: Root 1 : -99.150074488480930 Change is -0.000000004218322 DEMax= 4.22D-09 State 1 2nd order lowering -0.779346557689E-09 norm 3.91D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000018091932551 Eigenvalues at current iteration: Root 1 : -99.150074491873340 Change is -0.000000003392415 DEMax= 3.39D-09 State 1 2nd order lowering -0.712447884121E-09 norm 3.57D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000013153594318 Eigenvalues at current iteration: Root 1 : -99.150074493919670 Change is -0.000000002046335 DEMax= 2.05D-09 State 1 2nd order lowering -0.412635647311E-09 norm 2.77D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000010506062701 Eigenvalues at current iteration: Root 1 : -99.150074495264330 Change is -0.000000001344659 DEMax= 1.34D-09 State 1 2nd order lowering -0.294040062208E-09 norm 2.33D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000009009403173 Eigenvalues at current iteration: Root 1 : -99.150074496242240 Change is -0.000000000977906 DEMax= 9.78D-10 State 1 2nd order lowering -0.240772645016E-09 norm 2.07D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000008055099253 Eigenvalues at current iteration: Root 1 : -99.150074497018020 Change is -0.000000000775785 DEMax= 7.76D-10 State 1 2nd order lowering -0.115901434725E-09 norm 1.50D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000004716443462 Eigenvalues at current iteration: Root 1 : -99.150074497413130 Change is -0.000000000395104 DEMax= 3.95D-10 State 1 2nd order lowering -0.102772393875E-09 norm 1.34D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000004352926953 Eigenvalues at current iteration: Root 1 : -99.150074497723240 Change is -0.000000000310109 DEMax= 3.10D-10 State 1 2nd order lowering -0.571913260548E-10 norm 1.03D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000002839462903 Eigenvalues at current iteration: Root 1 : -99.150074497892690 Change is -0.000000000169450 DEMax= 1.69D-10 State 1 2nd order lowering -0.305279339124E-10 norm 7.50D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000001942875563 Eigenvalues at current iteration: Root 1 : -99.150074497987330 Change is -0.000000000094644 DEMax= 9.46D-11 State 1 2nd order lowering -0.164135827948E-10 norm 5.58D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000001468684868 Eigenvalues at current iteration: Root 1 : -99.150074498044300 Change is -0.000000000056971 DEMax= 5.70D-11 State 1 2nd order lowering -0.928805798883E-11 norm 4.12D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150074498069320 Change is -0.000000000025011 DEMax= 2.50D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1500744981 Full Convergence on CI vector ITN= 14 MaxIt=*** E= -99.1500744981 DE=-1.90D-04 Acc= 1.00D-10 Lan= 27 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15007450 ( 1)-0.9561908 ( 6) 0.1019650 ( 55) 0.1018523 ( 48)-0.0944428 ( 416)-0.0892165 ( 409) 0.0884184 ( 435) 0.0757202 ( 172)-0.0583475 ( 596)-0.0472747 ( 1276) 0.0469431 ( 473)-0.0422735 ( 3926)-0.0416452 ( 3919) 0.0415922 ( 437) 0.0411438 ( 3945) 0.0376505 ( 40)-0.0360953 ( 496) 0.0259610 ( 465) 0.0246269 ( 3753)-0.0240502 ( 1954)-0.0236033 ( 3661) 0.0234410 ( 36) 0.0209678 ( 190)-0.0207318 ( 528) 0.0202689 ( 3602) 0.0202577 ( 4005) 0.0201264 ( 614)-0.0200616 ( 1294) 0.0200025 ( 10297) 0.0198947 ( 3) 0.0198685 ( 3583) 0.0184082 ( 4754) 0.0181512 ( 3603) 0.0177558 ( 6671)-0.0175950 ( 3775)-0.0175407 ( 1310) 0.0160578 ( 3741) 0.0160077 ( 91) 0.0159280 ( 3828) 0.0157091 ( 1326)-0.0156892 ( 630)-0.0155879 ( 509) 0.0151378 ( 2090)-0.0146835 ( 2083) 0.0146700 ( 592) 0.0145711 ( 3752) 0.0145702 ( 3655) 0.0143086 ( 595) 0.0141120 ( 476)-0.0132115 ( 561) 0.0122686 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150150514655110 DEMax= 0.00D+00 State 1 2nd order lowering -0.193875203697E-05 norm 2.10D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000352912999040 Eigenvalues at current iteration: Root 1 : -99.150163504351180 Change is -0.000012989696074 DEMax= 1.30D-05 State 1 2nd order lowering -0.187920541350E-05 norm 1.86D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000202386870113 Eigenvalues at current iteration: Root 1 : -99.150168993617710 Change is -0.000005489266528 DEMax= 5.49D-06 State 1 2nd order lowering -0.447008571427E-06 norm 9.08D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000082488897878 Eigenvalues at current iteration: Root 1 : -99.150170075522990 Change is -0.000001081905282 DEMax= 1.08D-06 State 1 2nd order lowering -0.104552219675E-06 norm 4.76D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000123451742543 Eigenvalues at current iteration: Root 1 : -99.150170829338860 Change is -0.000000753815868 DEMax= 7.54D-07 State 1 2nd order lowering -0.916058593085E-07 norm 4.14D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000061784184933 Eigenvalues at current iteration: Root 1 : -99.150171084434940 Change is -0.000000255096083 DEMax= 2.55D-07 State 1 2nd order lowering -0.495175000671E-07 norm 3.06D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000061905666158 Eigenvalues at current iteration: Root 1 : -99.150171264102510 Change is -0.000000179667566 DEMax= 1.80D-07 State 1 2nd order lowering -0.277689065031E-07 norm 2.24D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000032713628038 Eigenvalues at current iteration: Root 1 : -99.150171335171120 Change is -0.000000071068612 DEMax= 7.11D-08 State 1 2nd order lowering -0.186585520074E-07 norm 1.82D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000039617819481 Eigenvalues at current iteration: Root 1 : -99.150171395720050 Change is -0.000000060548928 DEMax= 6.05D-08 State 1 2nd order lowering -0.112297749453E-07 norm 1.48D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000042858236420 Eigenvalues at current iteration: Root 1 : -99.150171443915350 Change is -0.000000048195304 DEMax= 4.82D-08 State 1 2nd order lowering -0.788132141644E-08 norm 1.18D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000020225557599 Eigenvalues at current iteration: Root 1 : -99.150171462569460 Change is -0.000000018654106 DEMax= 1.87D-08 State 1 2nd order lowering -0.276995484316E-08 norm 7.39D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000015022024178 Eigenvalues at current iteration: Root 1 : -99.150171472949150 Change is -0.000000010379694 DEMax= 1.04D-08 State 1 2nd order lowering -0.238171144616E-08 norm 6.40D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000010171631843 Eigenvalues at current iteration: Root 1 : -99.150171478929540 Change is -0.000000005980382 DEMax= 5.98D-09 State 1 2nd order lowering -0.114062994192E-08 norm 4.61D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000007307021970 Eigenvalues at current iteration: Root 1 : -99.150171482597460 Change is -0.000000003667921 DEMax= 3.67D-09 State 1 2nd order lowering -0.616214551331E-09 norm 3.41D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000005930652068 Eigenvalues at current iteration: Root 1 : -99.150171484547340 Change is -0.000000001949886 DEMax= 1.95D-09 State 1 2nd order lowering -0.473758956827E-09 norm 2.92D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000006917819403 Eigenvalues at current iteration: Root 1 : -99.150171486071140 Change is -0.000000001523802 DEMax= 1.52D-09 State 1 2nd order lowering -0.233328456098E-09 norm 2.11D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000005283704578 Eigenvalues at current iteration: Root 1 : -99.150171486814680 Change is -0.000000000743540 DEMax= 7.44D-10 State 1 2nd order lowering -0.187683860818E-09 norm 1.83D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000005931129304 Eigenvalues at current iteration: Root 1 : -99.150171487418490 Change is -0.000000000603805 DEMax= 6.04D-10 State 1 2nd order lowering -0.998083332368E-10 norm 1.38D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000004667186445 Eigenvalues at current iteration: Root 1 : -99.150171487753910 Change is -0.000000000335419 DEMax= 3.35D-10 State 1 2nd order lowering -0.740248052242E-10 norm 1.17D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000004546953803 Eigenvalues at current iteration: Root 1 : -99.150171488001480 Change is -0.000000000247567 DEMax= 2.48D-10 State 1 2nd order lowering -0.567897829292E-10 norm 1.03D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000005013965037 Eigenvalues at current iteration: Root 1 : -99.150171488220610 Change is -0.000000000219131 DEMax= 2.19D-10 State 1 2nd order lowering -0.373981351617E-10 norm 8.32D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000003056383936 Eigenvalues at current iteration: Root 1 : -99.150171488330950 Change is -0.000000000110347 DEMax= 1.10D-10 State 1 2nd order lowering -0.265894049885E-10 norm 7.03D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000003371032878 Eigenvalues at current iteration: Root 1 : -99.150171488433950 Change is -0.000000000103000 DEMax= 1.03D-10 State 1 2nd order lowering -0.188307348909E-10 norm 5.90D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000002167169653 Eigenvalues at current iteration: Root 1 : -99.150171488492210 Change is -0.000000000058250 DEMax= 5.83D-11 State 1 2nd order lowering -0.122235910399E-10 norm 4.73D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000001627641667 Eigenvalues at current iteration: Root 1 : -99.150171488531370 Change is -0.000000000039165 DEMax= 3.92D-11 State 1 2nd order lowering -0.752317194832E-11 norm 3.76D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000001202988020 Eigenvalues at current iteration: Root 1 : -99.150171488556850 Change is -0.000000000025480 DEMax= 2.55D-11 State 1 2nd order lowering -0.492948624160E-11 norm 2.98D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150171488570750 Change is -0.000000000013898 DEMax= 1.39D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1501714886 Full Convergence on CI vector ITN= 15 MaxIt=*** E= -99.1501714886 DE=-9.70D-05 Acc= 1.00D-10 Lan= 27 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15017149 ( 1)-0.9564137 ( 6) 0.1019961 ( 55) 0.1018314 ( 48)-0.0944209 ( 416)-0.0887016 ( 409) 0.0879618 ( 435) 0.0750056 ( 172)-0.0583871 ( 596)-0.0473639 ( 1276) 0.0469493 ( 473)-0.0417523 ( 3926)-0.0415722 ( 3919) 0.0415560 ( 437) 0.0405980 ( 3945) 0.0376692 ( 40)-0.0360338 ( 496) 0.0259847 ( 465) 0.0245542 ( 3753)-0.0240115 ( 1954)-0.0238886 ( 3661) 0.0234031 ( 190)-0.0207466 ( 36) 0.0206996 ( 4005) 0.0201221 ( 614)-0.0200095 ( 3602) 0.0199783 ( 1294) 0.0199434 ( 528) 0.0198570 ( 10297) 0.0198508 ( 3) 0.0195992 ( 3583) 0.0183097 ( 4754) 0.0181528 ( 3603) 0.0178184 ( 6671)-0.0175607 ( 3775)-0.0174828 ( 3741) 0.0160450 ( 91) 0.0160310 ( 1310) 0.0159791 ( 3828) 0.0157206 ( 1326)-0.0155953 ( 630)-0.0155033 ( 509) 0.0150119 ( 3752) 0.0149589 ( 2090)-0.0146623 ( 2083) 0.0146538 ( 592) 0.0146465 ( 3655) 0.0144249 ( 595) 0.0141129 ( 476)-0.0135109 ( 66) 0.0125146 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150217728530490 DEMax= 0.00D+00 State 1 2nd order lowering -0.117023565510E-05 norm 1.63D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000302760378863 Eigenvalues at current iteration: Root 1 : -99.150226028563110 Change is -0.000008300032619 DEMax= 8.30D-06 State 1 2nd order lowering -0.111995150955E-05 norm 1.44D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000166292689806 Eigenvalues at current iteration: Root 1 : -99.150229249514870 Change is -0.000003220951754 DEMax= 3.22D-06 State 1 2nd order lowering -0.255092980152E-06 norm 6.86D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000065826108894 Eigenvalues at current iteration: Root 1 : -99.150229866918760 Change is -0.000000617403899 DEMax= 6.17D-07 State 1 2nd order lowering -0.650951017245E-07 norm 3.75D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000108705908901 Eigenvalues at current iteration: Root 1 : -99.150230343549030 Change is -0.000000476630262 DEMax= 4.77D-07 State 1 2nd order lowering -0.524317594668E-07 norm 3.15D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000050752442153 Eigenvalues at current iteration: Root 1 : -99.150230493169490 Change is -0.000000149620462 DEMax= 1.50D-07 State 1 2nd order lowering -0.282657607866E-07 norm 2.32D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000051161205294 Eigenvalues at current iteration: Root 1 : -99.150230599236040 Change is -0.000000106066551 DEMax= 1.06D-07 State 1 2nd order lowering -0.135011335558E-07 norm 1.62D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000028673366892 Eigenvalues at current iteration: Root 1 : -99.150230643081710 Change is -0.000000043845674 DEMax= 4.38D-08 State 1 2nd order lowering -0.106717572875E-07 norm 1.37D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000024954118351 Eigenvalues at current iteration: Root 1 : -99.150230673190880 Change is -0.000000030109163 DEMax= 3.01D-08 State 1 2nd order lowering -0.671263143149E-08 norm 1.12D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000028599857462 Eigenvalues at current iteration: Root 1 : -99.150230699052660 Change is -0.000000025861780 DEMax= 2.59D-08 State 1 2nd order lowering -0.369299122733E-08 norm 8.10D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000012248903858 Eigenvalues at current iteration: Root 1 : -99.150230707750520 Change is -0.000000008697867 DEMax= 8.70D-09 State 1 2nd order lowering -0.139324777663E-08 norm 5.25D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000011468370719 Eigenvalues at current iteration: Root 1 : -99.150230713557040 Change is -0.000000005806513 DEMax= 5.81D-09 State 1 2nd order lowering -0.101013653628E-08 norm 4.28D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000006610937151 Eigenvalues at current iteration: Root 1 : -99.150230716257650 Change is -0.000000002700617 DEMax= 2.70D-09 State 1 2nd order lowering -0.560320524577E-09 norm 3.20D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000005004446396 Eigenvalues at current iteration: Root 1 : -99.150230717936640 Change is -0.000000001678984 DEMax= 1.68D-09 State 1 2nd order lowering -0.278606678265E-09 norm 2.32D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000004163110881 Eigenvalues at current iteration: Root 1 : -99.150230718924970 Change is -0.000000000988337 DEMax= 9.88D-10 State 1 2nd order lowering -0.213341568633E-09 norm 1.95D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000003311507555 Eigenvalues at current iteration: Root 1 : -99.150230719528920 Change is -0.000000000603947 DEMax= 6.04D-10 State 1 2nd order lowering -0.906803878909E-10 norm 1.33D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000002578898414 Eigenvalues at current iteration: Root 1 : -99.150230719848410 Change is -0.000000000319488 DEMax= 3.19D-10 State 1 2nd order lowering -0.716063877169E-10 norm 1.12D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000002237709302 Eigenvalues at current iteration: Root 1 : -99.150230720039740 Change is -0.000000000191335 DEMax= 1.91D-10 State 1 2nd order lowering -0.348461872820E-10 norm 8.12D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000002100957056 Eigenvalues at current iteration: Root 1 : -99.150230720157130 Change is -0.000000000117382 DEMax= 1.17D-10 State 1 2nd order lowering -0.231575808487E-10 norm 6.55D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001941099672 Eigenvalues at current iteration: Root 1 : -99.150230720232830 Change is -0.000000000075701 DEMax= 7.57D-11 State 1 2nd order lowering -0.183679603254E-10 norm 5.76D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000002047387516 Eigenvalues at current iteration: Root 1 : -99.150230720293810 Change is -0.000000000060979 DEMax= 6.10D-11 State 1 2nd order lowering -0.106209222158E-10 norm 4.43D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000001354930648 Eigenvalues at current iteration: Root 1 : -99.150230720324420 Change is -0.000000000030610 DEMax= 3.06D-11 State 1 2nd order lowering -0.805522222004E-11 norm 3.83D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000001641256366 Eigenvalues at current iteration: Root 1 : -99.150230720353990 Change is -0.000000000029573 DEMax= 2.96D-11 State 1 2nd order lowering -0.527146195247E-11 norm 3.17D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000001257119993 Eigenvalues at current iteration: Root 1 : -99.150230720372650 Change is -0.000000000018659 DEMax= 1.87D-11 State 1 2nd order lowering -0.383488006725E-11 norm 2.66D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000001025554107 Eigenvalues at current iteration: Root 1 : -99.150230720385550 Change is -0.000000000012903 DEMax= 1.29D-11 State 1 2nd order lowering -0.271049765070E-11 norm 2.24D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150230720394550 Change is -0.000000000008995 DEMax= 9.00D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1502307204 Full Convergence on CI vector ITN= 16 MaxIt=*** E= -99.1502307204 DE=-5.92D-05 Acc= 1.00D-10 Lan= 26 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15023072 ( 1) 0.9565898 ( 6)-0.1020298 ( 55)-0.1018543 ( 48) 0.0944230 ( 416) 0.0882762 ( 409)-0.0875954 ( 435)-0.0743988 ( 172) 0.0584363 ( 596) 0.0473893 ( 1276)-0.0469464 ( 3919)-0.0415211 ( 3926) 0.0415113 ( 473) 0.0413298 ( 437)-0.0402061 ( 3945)-0.0376683 ( 40) 0.0359868 ( 496)-0.0259795 ( 465)-0.0244811 ( 1954) 0.0240775 ( 3753) 0.0239825 ( 3661)-0.0233692 ( 190) 0.0207681 ( 36)-0.0204791 ( 4005)-0.0201204 ( 614) 0.0199649 ( 1294)-0.0198963 ( 10297)-0.0198123 ( 3602)-0.0197330 ( 528)-0.0195040 ( 3)-0.0194368 ( 3583)-0.0182284 ( 4754)-0.0181519 ( 3603)-0.0178561 ( 6671) 0.0175288 ( 3775) 0.0174502 ( 91)-0.0160936 ( 3741)-0.0160815 ( 1310)-0.0159047 ( 3828)-0.0157382 ( 1326) 0.0155098 ( 630) 0.0154280 ( 3752)-0.0152909 ( 509)-0.0148728 ( 592)-0.0146800 ( 2090) 0.0146432 ( 2083)-0.0146394 ( 3655)-0.0145038 ( 595)-0.0141128 ( 476) 0.0137183 ( 66)-0.0129224 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150260874961480 DEMax= 0.00D+00 State 1 2nd order lowering -0.737943261426E-06 norm 1.30D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000271648007730 Eigenvalues at current iteration: Root 1 : -99.150266422030200 Change is -0.000005547068724 DEMax= 5.55D-06 State 1 2nd order lowering -0.681215378920E-06 norm 1.13D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000136084465743 Eigenvalues at current iteration: Root 1 : -99.150268363079860 Change is -0.000001941049661 DEMax= 1.94D-06 State 1 2nd order lowering -0.149714512628E-06 norm 5.26D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000053060130582 Eigenvalues at current iteration: Root 1 : -99.150268727005520 Change is -0.000000363925665 DEMax= 3.64D-07 State 1 2nd order lowering -0.429109527969E-07 norm 3.03D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000093529131299 Eigenvalues at current iteration: Root 1 : -99.150269038106870 Change is -0.000000311101346 DEMax= 3.11D-07 State 1 2nd order lowering -0.318122437904E-07 norm 2.46D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000039878414296 Eigenvalues at current iteration: Root 1 : -99.150269126977680 Change is -0.000000088870806 DEMax= 8.89D-08 State 1 2nd order lowering -0.181543531355E-07 norm 1.84D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000038525401368 Eigenvalues at current iteration: Root 1 : -99.150269188207530 Change is -0.000000061229855 DEMax= 6.12D-08 State 1 2nd order lowering -0.102259363965E-07 norm 1.36D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000021219930857 Eigenvalues at current iteration: Root 1 : -99.150269214133390 Change is -0.000000025925857 DEMax= 2.59D-08 State 1 2nd order lowering -0.659185789546E-08 norm 1.09D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000021876512918 Eigenvalues at current iteration: Root 1 : -99.150269235916200 Change is -0.000000021782810 DEMax= 2.18D-08 State 1 2nd order lowering -0.379139315337E-08 norm 8.62D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000021420468331 Eigenvalues at current iteration: Root 1 : -99.150269251744750 Change is -0.000000015828547 DEMax= 1.58D-08 State 1 2nd order lowering -0.226078010195E-08 norm 6.32D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000009023510465 Eigenvalues at current iteration: Root 1 : -99.150269256910720 Change is -0.000000005165973 DEMax= 5.17D-09 State 1 2nd order lowering -0.834325147542E-09 norm 4.03D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000007688291103 Eigenvalues at current iteration: Root 1 : -99.150269259961960 Change is -0.000000003051241 DEMax= 3.05D-09 State 1 2nd order lowering -0.707580898592E-09 norm 3.47D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000005417093729 Eigenvalues at current iteration: Root 1 : -99.150269261692000 Change is -0.000000001730044 DEMax= 1.73D-09 State 1 2nd order lowering -0.320956589177E-09 norm 2.45D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000004278927817 Eigenvalues at current iteration: Root 1 : -99.150269262758030 Change is -0.000000001066027 DEMax= 1.07D-09 State 1 2nd order lowering -0.169478537558E-09 norm 1.80D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000002782135330 Eigenvalues at current iteration: Root 1 : -99.150269263314480 Change is -0.000000000556454 DEMax= 5.56D-10 State 1 2nd order lowering -0.123154519095E-09 norm 1.49D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000002403268432 Eigenvalues at current iteration: Root 1 : -99.150269263687850 Change is -0.000000000373362 DEMax= 3.73D-10 State 1 2nd order lowering -0.545551013228E-10 norm 1.02D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001417693999 Eigenvalues at current iteration: Root 1 : -99.150269263850960 Change is -0.000000000163112 DEMax= 1.63D-10 State 1 2nd order lowering -0.390559445081E-10 norm 8.31D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001279661893 Eigenvalues at current iteration: Root 1 : -99.150269263964940 Change is -0.000000000113985 DEMax= 1.14D-10 State 1 2nd order lowering -0.172147788667E-10 norm 5.75D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001028114341 Eigenvalues at current iteration: Root 1 : -99.150269264023000 Change is -0.000000000058051 DEMax= 5.81D-11 State 1 2nd order lowering -0.106808652571E-10 norm 4.45D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150269264056990 Change is -0.000000000033992 DEMax= 3.40D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1502692641 Full Convergence on CI vector ITN= 17 MaxIt=*** E= -99.1502692641 DE=-3.85D-05 Acc= 1.00D-10 Lan= 20 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15026926 ( 1)-0.9567290 ( 6) 0.1020690 ( 55) 0.1018983 ( 48)-0.0944401 ( 416)-0.0879294 ( 409) 0.0872946 ( 435) 0.0738865 ( 172)-0.0584874 ( 596)-0.0473834 ( 1276) 0.0469291 ( 3919) 0.0414874 ( 3926)-0.0414595 ( 473)-0.0410003 ( 437) 0.0399111 ( 3945) 0.0376642 ( 40)-0.0359526 ( 496) 0.0259538 ( 465) 0.0244088 ( 1954)-0.0242098 ( 3753)-0.0239563 ( 3661) 0.0233363 ( 190)-0.0207932 ( 36) 0.0203132 ( 4005) 0.0201208 ( 614)-0.0199283 ( 1294) 0.0198593 ( 10297) 0.0197780 ( 3602) 0.0195178 ( 3) 0.0193247 ( 528) 0.0192077 ( 3583) 0.0181630 ( 4754) 0.0181511 ( 3603) 0.0178862 ( 6671)-0.0175032 ( 3775)-0.0174375 ( 91) 0.0161299 ( 3741) 0.0161187 ( 1310) 0.0158383 ( 3828) 0.0157616 ( 3752) 0.0155771 ( 1326)-0.0154366 ( 630)-0.0153622 ( 509) 0.0147362 ( 592) 0.0146829 ( 2090)-0.0146267 ( 2083) 0.0146263 ( 3655) 0.0145590 ( 595) 0.0141138 ( 476)-0.0138792 ( 66) 0.0132663 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150289755297580 DEMax= 0.00D+00 State 1 2nd order lowering -0.478867213444E-06 norm 1.05D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000244354973678 Eigenvalues at current iteration: Root 1 : -99.150293532745110 Change is -0.000003777447532 DEMax= 3.78D-06 State 1 2nd order lowering -0.421450311253E-06 norm 8.90D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000109878482212 Eigenvalues at current iteration: Root 1 : -99.150294732100590 Change is -0.000001199355481 DEMax= 1.20D-06 State 1 2nd order lowering -0.897532170383E-07 norm 4.08D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000042865517588 Eigenvalues at current iteration: Root 1 : -99.150294952531780 Change is -0.000000220431190 DEMax= 2.20D-07 State 1 2nd order lowering -0.293259134126E-07 norm 2.49D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000080250620485 Eigenvalues at current iteration: Root 1 : -99.150295160913000 Change is -0.000000208381223 DEMax= 2.08D-07 State 1 2nd order lowering -0.205791300715E-07 norm 1.97D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000031056585803 Eigenvalues at current iteration: Root 1 : -99.150295215240890 Change is -0.000000054327884 DEMax= 5.43D-08 State 1 2nd order lowering -0.121694423324E-07 norm 1.49D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000030714565770 Eigenvalues at current iteration: Root 1 : -99.150295253938790 Change is -0.000000038697905 DEMax= 3.87D-08 State 1 2nd order lowering -0.691504233523E-08 norm 1.11D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000018550350799 Eigenvalues at current iteration: Root 1 : -99.150295272006050 Change is -0.000000018067254 DEMax= 1.81D-08 State 1 2nd order lowering -0.397964809738E-08 norm 8.59D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000018159850353 Eigenvalues at current iteration: Root 1 : -99.150295286283180 Change is -0.000000014277134 DEMax= 1.43D-08 State 1 2nd order lowering -0.239560365909E-08 norm 6.84D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000015500776041 Eigenvalues at current iteration: Root 1 : -99.150295295707780 Change is -0.000000009424596 DEMax= 9.42D-09 State 1 2nd order lowering -0.154664905284E-08 norm 5.15D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000006963251590 Eigenvalues at current iteration: Root 1 : -99.150295299014160 Change is -0.000000003306383 DEMax= 3.31D-09 State 1 2nd order lowering -0.511228122833E-09 norm 3.17D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000006097757031 Eigenvalues at current iteration: Root 1 : -99.150295300963090 Change is -0.000000001948933 DEMax= 1.95D-09 State 1 2nd order lowering -0.418840067931E-09 norm 2.72D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000004473195332 Eigenvalues at current iteration: Root 1 : -99.150295302089750 Change is -0.000000001126651 DEMax= 1.13D-09 State 1 2nd order lowering -0.197207832835E-09 norm 1.93D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000003295157851 Eigenvalues at current iteration: Root 1 : -99.150295302732670 Change is -0.000000000642927 DEMax= 6.43D-10 State 1 2nd order lowering -0.120607109174E-09 norm 1.48D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000002126100103 Eigenvalues at current iteration: Root 1 : -99.150295303071930 Change is -0.000000000339256 DEMax= 3.39D-10 State 1 2nd order lowering -0.819417760435E-10 norm 1.21D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000002073433598 Eigenvalues at current iteration: Root 1 : -99.150295303333550 Change is -0.000000000261622 DEMax= 2.62D-10 State 1 2nd order lowering -0.377930358964E-10 norm 8.44D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001401716736 Eigenvalues at current iteration: Root 1 : -99.150295303445250 Change is -0.000000000111697 DEMax= 1.12D-10 State 1 2nd order lowering -0.250116918301E-10 norm 6.75D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001495602159 Eigenvalues at current iteration: Root 1 : -99.150295303525770 Change is -0.000000000080519 DEMax= 8.05D-11 State 1 2nd order lowering -0.122244772842E-10 norm 4.81D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001096339495 Eigenvalues at current iteration: Root 1 : -99.150295303563880 Change is -0.000000000038114 DEMax= 3.81D-11 State 1 2nd order lowering -0.830425611444E-11 norm 3.86D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001017857337 Eigenvalues at current iteration: Root 1 : -99.150295303588320 Change is -0.000000000024443 DEMax= 2.44D-11 State 1 2nd order lowering -0.515623464999E-11 norm 3.11D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000001105477750 Eigenvalues at current iteration: Root 1 : -99.150295303606970 Change is -0.000000000018645 DEMax= 1.86D-11 State 1 2nd order lowering -0.335424162765E-11 norm 2.46D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150295303616130 Change is -0.000000000009166 DEMax= 9.17D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1502953036 Full Convergence on CI vector ITN= 18 MaxIt=*** E= -99.1502953036 DE=-2.60D-05 Acc= 1.00D-10 Lan= 22 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15029530 ( 1) 0.9568415 ( 6)-0.1021056 ( 55)-0.1019478 ( 48) 0.0944621 ( 416) 0.0876451 ( 409)-0.0870442 ( 435)-0.0734529 ( 172) 0.0585378 ( 596) 0.0473628 ( 1276)-0.0469024 ( 3919)-0.0414566 ( 3926) 0.0414167 ( 473) 0.0407426 ( 437)-0.0396814 ( 3945)-0.0376587 ( 40) 0.0359243 ( 496)-0.0259187 ( 465)-0.0243430 ( 1954) 0.0243041 ( 3753) 0.0239338 ( 3661)-0.0233057 ( 190) 0.0208175 ( 36)-0.0201898 ( 4005)-0.0201223 ( 614) 0.0198973 ( 1294)-0.0198291 ( 10297)-0.0197483 ( 3602)-0.0193330 ( 3)-0.0192430 ( 528)-0.0189587 ( 4754)-0.0181508 ( 3583)-0.0181097 ( 3603)-0.0179105 ( 6671) 0.0174829 ( 3775) 0.0174372 ( 3741)-0.0161541 ( 91)-0.0161502 ( 3752)-0.0158160 ( 3828)-0.0157874 ( 1310)-0.0157799 ( 1326) 0.0153744 ( 630) 0.0153048 ( 592)-0.0146693 ( 2083)-0.0146139 ( 2090) 0.0146124 ( 509)-0.0146090 ( 3655)-0.0145981 ( 595)-0.0141164 ( 476) 0.0140044 ( 66)-0.0135550 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150309558276820 DEMax= 0.00D+00 State 1 2nd order lowering -0.319569941593E-06 norm 8.58D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000214656537992 Eigenvalues at current iteration: Root 1 : -99.150312172323840 Change is -0.000002614047020 DEMax= 2.61D-06 State 1 2nd order lowering -0.267802013734E-06 norm 7.12D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000088582202663 Eigenvalues at current iteration: Root 1 : -99.150312939070860 Change is -0.000000766747021 DEMax= 7.67D-07 State 1 2nd order lowering -0.553126460463E-07 norm 3.22D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000034838026048 Eigenvalues at current iteration: Root 1 : -99.150313077258910 Change is -0.000000138188057 DEMax= 1.38D-07 State 1 2nd order lowering -0.205443604532E-07 norm 2.08D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000069728956986 Eigenvalues at current iteration: Root 1 : -99.150313221668440 Change is -0.000000144409526 DEMax= 1.44D-07 State 1 2nd order lowering -0.123112619714E-07 norm 1.54D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000026404291646 Eigenvalues at current iteration: Root 1 : -99.150313257607170 Change is -0.000000035938726 DEMax= 3.59D-08 State 1 2nd order lowering -0.769081892578E-08 norm 1.19D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000024957251985 Eigenvalues at current iteration: Root 1 : -99.150313282303090 Change is -0.000000024695922 DEMax= 2.47D-08 State 1 2nd order lowering -0.417076858365E-08 norm 8.69D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000014425343970 Eigenvalues at current iteration: Root 1 : -99.150313293365870 Change is -0.000000011062781 DEMax= 1.11D-08 State 1 2nd order lowering -0.275630575456E-08 norm 7.02D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000013858607155 Eigenvalues at current iteration: Root 1 : -99.150313302213850 Change is -0.000000008847977 DEMax= 8.85D-09 State 1 2nd order lowering -0.153944404913E-08 norm 5.48D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000012389544200 Eigenvalues at current iteration: Root 1 : -99.150313308446120 Change is -0.000000006232270 DEMax= 6.23D-09 State 1 2nd order lowering -0.778681283802E-09 norm 3.73D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000004828255663 Eigenvalues at current iteration: Root 1 : -99.150313310244540 Change is -0.000000001798426 DEMax= 1.80D-09 State 1 2nd order lowering -0.326965585912E-09 norm 2.51D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000004807928888 Eigenvalues at current iteration: Root 1 : -99.150313311467170 Change is -0.000000001222631 DEMax= 1.22D-09 State 1 2nd order lowering -0.263257787921E-09 norm 2.13D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000003268455783 Eigenvalues at current iteration: Root 1 : -99.150313312125460 Change is -0.000000000658289 DEMax= 6.58D-10 State 1 2nd order lowering -0.127370207852E-09 norm 1.54D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000002699809465 Eigenvalues at current iteration: Root 1 : -99.150313312548920 Change is -0.000000000423455 DEMax= 4.23D-10 State 1 2nd order lowering -0.718099050093E-10 norm 1.16D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001815140336 Eigenvalues at current iteration: Root 1 : -99.150313312777640 Change is -0.000000000228724 DEMax= 2.29D-10 State 1 2nd order lowering -0.554398604662E-10 norm 9.87D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001698835537 Eigenvalues at current iteration: Root 1 : -99.150313312937900 Change is -0.000000000160256 DEMax= 1.60D-10 State 1 2nd order lowering -0.242238678657E-10 norm 6.80D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001306794367 Eigenvalues at current iteration: Root 1 : -99.150313313015990 Change is -0.000000000078089 DEMax= 7.81D-11 State 1 2nd order lowering -0.171179218590E-10 norm 5.55D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001274619061 Eigenvalues at current iteration: Root 1 : -99.150313313068820 Change is -0.000000000052836 DEMax= 5.28D-11 State 1 2nd order lowering -0.830441759203E-11 norm 3.99D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001045228278 Eigenvalues at current iteration: Root 1 : -99.150313313097210 Change is -0.000000000028393 DEMax= 2.84D-11 State 1 2nd order lowering -0.570085574030E-11 norm 3.22D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150313313114400 Change is -0.000000000017181 DEMax= 1.72D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503133131 Full Convergence on CI vector ITN= 19 MaxIt=*** E= -99.1503133131 DE=-1.80D-05 Acc= 1.00D-10 Lan= 20 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15031331 ( 1) 0.9569330 ( 6)-0.1021421 ( 55)-0.1020001 ( 48) 0.0944878 ( 416) 0.0874095 ( 409)-0.0868335 ( 435)-0.0730855 ( 172) 0.0585843 ( 596) 0.0473348 ( 1276)-0.0468708 ( 3919)-0.0414284 ( 3926) 0.0413807 ( 473) 0.0405386 ( 437)-0.0394987 ( 3945)-0.0376535 ( 40) 0.0359035 ( 496)-0.0258797 ( 1954) 0.0243725 ( 465)-0.0242831 ( 3753) 0.0239143 ( 3661)-0.0232783 ( 190) 0.0208413 ( 4005)-0.0201250 ( 36)-0.0200950 ( 614) 0.0198716 ( 1294)-0.0198046 ( 10297)-0.0197233 ( 3)-0.0191804 ( 3602)-0.0191744 ( 528)-0.0187501 ( 4754)-0.0181501 ( 3583)-0.0180657 ( 3603)-0.0179303 ( 6671) 0.0174665 ( 3775) 0.0174439 ( 3741)-0.0161867 ( 91)-0.0161609 ( 3752)-0.0160162 ( 3828)-0.0158132 ( 1310)-0.0157291 ( 1326) 0.0153217 ( 630) 0.0152552 ( 592)-0.0146478 ( 3655)-0.0146267 ( 2083)-0.0146027 ( 2090) 0.0146001 ( 509)-0.0144950 ( 595)-0.0141201 ( 476) 0.0141019 ( 66)-0.0137955 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150323365113760 DEMax= 0.00D+00 State 1 2nd order lowering -0.217147493749E-06 norm 7.08D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000185060673669 Eigenvalues at current iteration: Root 1 : -99.150325187583560 Change is -0.000001822469798 DEMax= 1.82D-06 State 1 2nd order lowering -0.174635065367E-06 norm 5.77D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000071770563712 Eigenvalues at current iteration: Root 1 : -99.150325692022010 Change is -0.000000504438447 DEMax= 5.04D-07 State 1 2nd order lowering -0.351892376713E-07 norm 2.57D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000027989406235 Eigenvalues at current iteration: Root 1 : -99.150325781642210 Change is -0.000000089620201 DEMax= 8.96D-08 State 1 2nd order lowering -0.147368953309E-07 norm 1.75D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000058551273748 Eigenvalues at current iteration: Root 1 : -99.150325880371610 Change is -0.000000098729402 DEMax= 9.87D-08 State 1 2nd order lowering -0.960836258474E-08 norm 1.33D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000019427891095 Eigenvalues at current iteration: Root 1 : -99.150325902893390 Change is -0.000000022521775 DEMax= 2.25D-08 State 1 2nd order lowering -0.573915134663E-08 norm 1.01D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000021421433276 Eigenvalues at current iteration: Root 1 : -99.150325920943360 Change is -0.000000018049974 DEMax= 1.80D-08 State 1 2nd order lowering -0.311939681853E-08 norm 7.55D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000013606699978 Eigenvalues at current iteration: Root 1 : -99.150325929824820 Change is -0.000000008881457 DEMax= 8.88D-09 State 1 2nd order lowering -0.171843930501E-08 norm 5.71D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000012057369515 Eigenvalues at current iteration: Root 1 : -99.150325936240350 Change is -0.000000006415533 DEMax= 6.42D-09 State 1 2nd order lowering -0.103634666286E-08 norm 4.49D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000009230245384 Eigenvalues at current iteration: Root 1 : -99.150325940179000 Change is -0.000000003938652 DEMax= 3.94D-09 State 1 2nd order lowering -0.654312695214E-09 norm 3.32D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000004050131884 Eigenvalues at current iteration: Root 1 : -99.150325941512970 Change is -0.000000001333973 DEMax= 1.33D-09 State 1 2nd order lowering -0.220895102530E-09 norm 2.08D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000003813699890 Eigenvalues at current iteration: Root 1 : -99.150325942346750 Change is -0.000000000833779 DEMax= 8.34D-10 State 1 2nd order lowering -0.187699848123E-09 norm 1.81D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000002951831546 Eigenvalues at current iteration: Root 1 : -99.150325942855370 Change is -0.000000000508621 DEMax= 5.09D-10 State 1 2nd order lowering -0.904248218047E-10 norm 1.31D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000002202474081 Eigenvalues at current iteration: Root 1 : -99.150325943151970 Change is -0.000000000296595 DEMax= 2.97D-10 State 1 2nd order lowering -0.577084280833E-10 norm 1.03D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001524075419 Eigenvalues at current iteration: Root 1 : -99.150325943320380 Change is -0.000000000168413 DEMax= 1.68D-10 State 1 2nd order lowering -0.378647499496E-10 norm 8.37D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001751442077 Eigenvalues at current iteration: Root 1 : -99.150325943453400 Change is -0.000000000133014 DEMax= 1.33D-10 State 1 2nd order lowering -0.183740219159E-10 norm 5.93D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001159850098 Eigenvalues at current iteration: Root 1 : -99.150325943510680 Change is -0.000000000057284 DEMax= 5.73D-11 State 1 2nd order lowering -0.136060306136E-10 norm 4.93D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001201057693 Eigenvalues at current iteration: Root 1 : -99.150325943552960 Change is -0.000000000042277 DEMax= 4.23D-11 State 1 2nd order lowering -0.727907139276E-11 norm 3.68D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150325943575350 Change is -0.000000000022396 DEMax= 2.24D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503259436 Full Convergence on CI vector ITN= 20 MaxIt=*** E= -99.1503259436 DE=-1.26D-05 Acc= 1.00D-10 Lan= 19 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15032594 ( 1)-0.9570084 ( 6) 0.1021759 ( 55) 0.1020503 ( 48)-0.0945136 ( 416)-0.0872130 ( 409) 0.0866551 ( 435) 0.0727736 ( 172)-0.0586262 ( 596)-0.0473045 ( 1276) 0.0468382 ( 3919) 0.0414033 ( 3926)-0.0413504 ( 473)-0.0403748 ( 437) 0.0393506 ( 3945) 0.0376486 ( 40)-0.0358873 ( 496) 0.0258409 ( 1954)-0.0244231 ( 465) 0.0242302 ( 3753)-0.0238971 ( 3661) 0.0232539 ( 190)-0.0208632 ( 4005) 0.0201280 ( 36) 0.0200209 ( 614)-0.0198499 ( 1294) 0.0197844 ( 10297) 0.0197020 ( 3) 0.0191312 ( 3602) 0.0190392 ( 528) 0.0185753 ( 4754) 0.0181494 ( 3583) 0.0180292 ( 3603) 0.0179466 ( 3775)-0.0174541 ( 6671)-0.0174533 ( 3741) 0.0162160 ( 3752) 0.0161828 ( 91) 0.0161660 ( 3828) 0.0158377 ( 1310) 0.0156853 ( 1326)-0.0152772 ( 630)-0.0152124 ( 3655) 0.0146482 ( 592) 0.0146232 ( 2083) 0.0145925 ( 2090)-0.0145894 ( 509) 0.0143950 ( 476)-0.0141782 ( 595) 0.0141243 ( 66) 0.0139954 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150333087512780 DEMax= 0.00D+00 State 1 2nd order lowering -0.149312816350E-06 norm 5.87D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000157447226407 Eigenvalues at current iteration: Root 1 : -99.150334362875140 Change is -0.000001275362365 DEMax= 1.28D-06 State 1 2nd order lowering -0.116498861717E-06 norm 4.72D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000058529270050 Eigenvalues at current iteration: Root 1 : -99.150334702307570 Change is -0.000000339432432 DEMax= 3.39D-07 State 1 2nd order lowering -0.230714798265E-07 norm 2.09D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000022574653084 Eigenvalues at current iteration: Root 1 : -99.150334762106500 Change is -0.000000059798921 DEMax= 5.98D-08 State 1 2nd order lowering -0.106697322837E-07 norm 1.48D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000048766327205 Eigenvalues at current iteration: Root 1 : -99.150334829856990 Change is -0.000000067750491 DEMax= 6.78D-08 State 1 2nd order lowering -0.774120403400E-08 norm 1.16D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000015843914147 Eigenvalues at current iteration: Root 1 : -99.150334845658990 Change is -0.000000015802001 DEMax= 1.58D-08 State 1 2nd order lowering -0.382092979264E-08 norm 8.38D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000019054496082 Eigenvalues at current iteration: Root 1 : -99.150334859094400 Change is -0.000000013435411 DEMax= 1.34D-08 State 1 2nd order lowering -0.214555018517E-08 norm 6.31D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000011462851577 Eigenvalues at current iteration: Root 1 : -99.150334865357560 Change is -0.000000006263164 DEMax= 6.26D-09 State 1 2nd order lowering -0.120561695270E-08 norm 4.78D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000009650172293 Eigenvalues at current iteration: Root 1 : -99.150334869695260 Change is -0.000000004337693 DEMax= 4.34D-09 State 1 2nd order lowering -0.753168324284E-09 norm 3.79D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000007082890292 Eigenvalues at current iteration: Root 1 : -99.150334872306220 Change is -0.000000002610960 DEMax= 2.61D-09 State 1 2nd order lowering -0.507895919137E-09 norm 2.91D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000003730920773 Eigenvalues at current iteration: Root 1 : -99.150334873380710 Change is -0.000000001074497 DEMax= 1.07D-09 State 1 2nd order lowering -0.150388843511E-09 norm 1.72D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002993577502 Eigenvalues at current iteration: Root 1 : -99.150334873941530 Change is -0.000000000560817 DEMax= 5.61D-10 State 1 2nd order lowering -0.137287268338E-09 norm 1.55D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000002595835713 Eigenvalues at current iteration: Root 1 : -99.150334874325880 Change is -0.000000000384347 DEMax= 3.84D-10 State 1 2nd order lowering -0.655171960980E-10 norm 1.11D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001833836720 Eigenvalues at current iteration: Root 1 : -99.150334874539450 Change is -0.000000000213575 DEMax= 2.14D-10 State 1 2nd order lowering -0.431974562509E-10 norm 8.85D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001349482075 Eigenvalues at current iteration: Root 1 : -99.150334874665700 Change is -0.000000000126249 DEMax= 1.26D-10 State 1 2nd order lowering -0.274993157004E-10 norm 7.18D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001593675226 Eigenvalues at current iteration: Root 1 : -99.150334874767440 Change is -0.000000000101736 DEMax= 1.02D-10 State 1 2nd order lowering -0.146168762857E-10 norm 5.25D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001010005793 Eigenvalues at current iteration: Root 1 : -99.150334874810710 Change is -0.000000000043272 DEMax= 4.33D-11 State 1 2nd order lowering -0.104587233906E-10 norm 4.34D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001101166413 Eigenvalues at current iteration: Root 1 : -99.150334874844660 Change is -0.000000000033950 DEMax= 3.39D-11 State 1 2nd order lowering -0.602271295285E-11 norm 3.34D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150334874862910 Change is -0.000000000018247 DEMax= 1.82D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503348749 Full Convergence on CI vector ITN= 21 MaxIt=*** E= -99.1503348749 DE=-8.93D-06 Acc= 1.00D-10 Lan= 19 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15033487 ( 1)-0.9570711 ( 6) 0.1022063 ( 55) 0.1020965 ( 48)-0.0945379 ( 416)-0.0870480 ( 409) 0.0865038 ( 435) 0.0725086 ( 172)-0.0586634 ( 596)-0.0472749 ( 1276) 0.0468066 ( 3919) 0.0413812 ( 3926)-0.0413246 ( 473)-0.0402413 ( 437) 0.0392289 ( 3945) 0.0376442 ( 40)-0.0358745 ( 496) 0.0258044 ( 1954)-0.0244612 ( 465) 0.0241840 ( 3753)-0.0238820 ( 3661) 0.0232326 ( 190)-0.0208827 ( 4005) 0.0201313 ( 36) 0.0199620 ( 614)-0.0198315 ( 1294) 0.0197675 ( 10297) 0.0196838 ( 3) 0.0190916 ( 3602) 0.0189244 ( 528) 0.0184292 ( 4754) 0.0181486 ( 3583) 0.0179987 ( 3603) 0.0179604 ( 3775)-0.0174656 ( 6671)-0.0174427 ( 3752) 0.0163214 ( 3741) 0.0162420 ( 91) 0.0161677 ( 3828) 0.0158601 ( 1310) 0.0156475 ( 1326)-0.0152393 ( 630)-0.0151756 ( 3655) 0.0146644 ( 592) 0.0145983 ( 2083) 0.0145834 ( 2090)-0.0145802 ( 509) 0.0143087 ( 476)-0.0142382 ( 66) 0.0141612 ( 595) 0.0141288 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150339974879370 DEMax= 0.00D+00 State 1 2nd order lowering -0.103429980327E-06 norm 4.89D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000132878640874 Eigenvalues at current iteration: Root 1 : -99.150340869154460 Change is -0.000000894275090 DEMax= 8.94D-07 State 1 2nd order lowering -0.790435739681E-07 norm 3.90D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000048059540671 Eigenvalues at current iteration: Root 1 : -99.150341101363170 Change is -0.000000232208706 DEMax= 2.32D-07 State 1 2nd order lowering -0.154053333859E-07 norm 1.71D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000018144413355 Eigenvalues at current iteration: Root 1 : -99.150341142190310 Change is -0.000000040827146 DEMax= 4.08D-08 State 1 2nd order lowering -0.770494183562E-08 norm 1.25D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000041831317798 Eigenvalues at current iteration: Root 1 : -99.150341190199360 Change is -0.000000048009042 DEMax= 4.80D-08 State 1 2nd order lowering -0.523490743358E-08 norm 9.59D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000013195657974 Eigenvalues at current iteration: Root 1 : -99.150341201040820 Change is -0.000000010841461 DEMax= 1.08D-08 State 1 2nd order lowering -0.266833737849E-08 norm 6.99D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000016052179222 Eigenvalues at current iteration: Root 1 : -99.150341210446740 Change is -0.000000009405923 DEMax= 9.41D-09 State 1 2nd order lowering -0.146364844621E-08 norm 5.22D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000009463522167 Eigenvalues at current iteration: Root 1 : -99.150341214765560 Change is -0.000000004318821 DEMax= 4.32D-09 State 1 2nd order lowering -0.846730149053E-09 norm 3.99D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000007737145575 Eigenvalues at current iteration: Root 1 : -99.150341217708760 Change is -0.000000002943196 DEMax= 2.94D-09 State 1 2nd order lowering -0.525667587197E-09 norm 3.16D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000005711804387 Eigenvalues at current iteration: Root 1 : -99.150341219496380 Change is -0.000000001787626 DEMax= 1.79D-09 State 1 2nd order lowering -0.342704836542E-09 norm 2.40D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000003042277879 Eigenvalues at current iteration: Root 1 : -99.150341220235220 Change is -0.000000000738837 DEMax= 7.39D-10 State 1 2nd order lowering -0.102291495224E-09 norm 1.42D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002473877318 Eigenvalues at current iteration: Root 1 : -99.150341220623860 Change is -0.000000000388638 DEMax= 3.89D-10 State 1 2nd order lowering -0.959081558483E-10 norm 1.29D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000002137593844 Eigenvalues at current iteration: Root 1 : -99.150341220890620 Change is -0.000000000266766 DEMax= 2.67D-10 State 1 2nd order lowering -0.462270083311E-10 norm 9.35D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001557375851 Eigenvalues at current iteration: Root 1 : -99.150341221042040 Change is -0.000000000151417 DEMax= 1.51D-10 State 1 2nd order lowering -0.306735235450E-10 norm 7.46D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001240129999 Eigenvalues at current iteration: Root 1 : -99.150341221131540 Change is -0.000000000089500 DEMax= 8.95D-11 State 1 2nd order lowering -0.200565537623E-10 norm 6.12D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001356119098 Eigenvalues at current iteration: Root 1 : -99.150341221205180 Change is -0.000000000073641 DEMax= 7.36D-11 State 1 2nd order lowering -0.107791438702E-10 norm 4.50D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150341221237180 Change is -0.000000000032003 DEMax= 3.20D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503412212 Full Convergence on CI vector ITN= 22 MaxIt=*** E= -99.1503412212 DE=-6.35D-06 Acc= 1.00D-10 Lan= 17 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15034122 ( 1)-0.9571235 ( 6) 0.1022342 ( 55) 0.1021385 ( 48)-0.0945610 ( 416)-0.0869086 ( 409) 0.0863746 ( 435) 0.0722826 ( 172)-0.0586960 ( 596)-0.0472463 ( 1276) 0.0467766 ( 3919) 0.0413619 ( 3926)-0.0413027 ( 473)-0.0401320 ( 437) 0.0391283 ( 3945) 0.0376402 ( 40)-0.0358650 ( 496) 0.0257708 ( 1954)-0.0244903 ( 465) 0.0241434 ( 3753)-0.0238688 ( 3661) 0.0232142 ( 190)-0.0209005 ( 4005) 0.0201344 ( 36) 0.0199145 ( 614)-0.0198160 ( 1294) 0.0197534 ( 10297) 0.0196685 ( 3) 0.0190595 ( 3602) 0.0188270 ( 528) 0.0183072 ( 4754) 0.0181477 ( 3583) 0.0179727 ( 3603) 0.0179717 ( 3775)-0.0174774 ( 6671)-0.0174340 ( 3752) 0.0164367 ( 3741) 0.0162649 ( 91) 0.0161675 ( 3828) 0.0158804 ( 1310) 0.0156150 ( 1326)-0.0152071 ( 630)-0.0151439 ( 3655) 0.0146771 ( 2083) 0.0145753 ( 592) 0.0145747 ( 2090)-0.0145722 ( 66) 0.0142985 ( 476)-0.0142853 ( 509) 0.0142352 ( 595) 0.0141331 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150344873093620 DEMax= 0.00D+00 State 1 2nd order lowering -0.719895339001E-07 norm 4.08D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000111369524056 Eigenvalues at current iteration: Root 1 : -99.150345500441230 Change is -0.000000627347617 DEMax= 6.27D-07 State 1 2nd order lowering -0.545812440603E-07 norm 3.24D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000039614434969 Eigenvalues at current iteration: Root 1 : -99.150345661211590 Change is -0.000000160770355 DEMax= 1.61D-07 State 1 2nd order lowering -0.107713151030E-07 norm 1.43D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000014679676668 Eigenvalues at current iteration: Root 1 : -99.150345689533540 Change is -0.000000028321949 DEMax= 2.83D-08 State 1 2nd order lowering -0.568127384317E-08 norm 1.06D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000032447076796 Eigenvalues at current iteration: Root 1 : -99.150345721019480 Change is -0.000000031485939 DEMax= 3.15D-08 State 1 2nd order lowering -0.555246622753E-08 norm 9.40D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000013179710840 Eigenvalues at current iteration: Root 1 : -99.150345730955140 Change is -0.000000009935661 DEMax= 9.94D-09 State 1 2nd order lowering -0.169573542944E-08 norm 5.78D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000014418621449 Eigenvalues at current iteration: Root 1 : -99.150345738182750 Change is -0.000000007227612 DEMax= 7.23D-09 State 1 2nd order lowering -0.108754063422E-08 norm 4.49D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000007998259137 Eigenvalues at current iteration: Root 1 : -99.150345741330410 Change is -0.000000003147662 DEMax= 3.15D-09 State 1 2nd order lowering -0.610408095834E-09 norm 3.39D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000006458806442 Eigenvalues at current iteration: Root 1 : -99.150345743453740 Change is -0.000000002123329 DEMax= 2.12D-09 State 1 2nd order lowering -0.426290193549E-09 norm 2.77D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000004319733153 Eigenvalues at current iteration: Root 1 : -99.150345744659890 Change is -0.000000001206146 DEMax= 1.21D-09 State 1 2nd order lowering -0.268973551668E-09 norm 2.15D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000003114830618 Eigenvalues at current iteration: Root 1 : -99.150345745333450 Change is -0.000000000673566 DEMax= 6.74D-10 State 1 2nd order lowering -0.737403119533E-10 norm 1.22D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002024491295 Eigenvalues at current iteration: Root 1 : -99.150345745613610 Change is -0.000000000280153 DEMax= 2.80D-10 State 1 2nd order lowering -0.726323200273E-10 norm 1.12D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001968230411 Eigenvalues at current iteration: Root 1 : -99.150345745825920 Change is -0.000000000212310 DEMax= 2.12D-10 State 1 2nd order lowering -0.346432517411E-10 norm 8.10D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001472135210 Eigenvalues at current iteration: Root 1 : -99.150345745938550 Change is -0.000000000112635 DEMax= 1.13D-10 State 1 2nd order lowering -0.240806422780E-10 norm 6.59D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001276080642 Eigenvalues at current iteration: Root 1 : -99.150345746011450 Change is -0.000000000072902 DEMax= 7.29D-11 State 1 2nd order lowering -0.151042008851E-10 norm 5.33D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001289672217 Eigenvalues at current iteration: Root 1 : -99.150345746066750 Change is -0.000000000055294 DEMax= 5.53D-11 State 1 2nd order lowering -0.986665894378E-11 norm 4.20D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150345746092670 Change is -0.000000000025921 DEMax= 2.59D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503457461 Full Convergence on CI vector ITN= 23 MaxIt=*** E= -99.1503457461 DE=-4.52D-06 Acc= 1.00D-10 Lan= 17 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15034575 ( 1)-0.9571676 ( 6) 0.1022585 ( 55) 0.1021754 ( 48)-0.0945814 ( 416)-0.0867905 ( 409) 0.0862645 ( 435) 0.0720904 ( 172)-0.0587243 ( 596)-0.0472207 ( 1276) 0.0467498 ( 3919) 0.0413450 ( 3926)-0.0412840 ( 473)-0.0400406 ( 437) 0.0390437 ( 3945) 0.0376364 ( 40)-0.0358571 ( 496) 0.0257409 ( 1954)-0.0245129 ( 465) 0.0241085 ( 3753)-0.0238571 ( 3661) 0.0231982 ( 190)-0.0209158 ( 4005) 0.0201376 ( 36) 0.0198755 ( 614)-0.0198027 ( 1294) 0.0197413 ( 10297) 0.0196552 ( 3) 0.0190330 ( 3602) 0.0187448 ( 528) 0.0182057 ( 4754) 0.0181468 ( 3603) 0.0179812 ( 3583) 0.0179507 ( 3775)-0.0174885 ( 6671)-0.0174269 ( 3752) 0.0165325 ( 3741) 0.0162849 ( 91) 0.0161663 ( 3828) 0.0158985 ( 1310) 0.0155871 ( 1326)-0.0151796 ( 630)-0.0151168 ( 3655) 0.0146870 ( 2083) 0.0145682 ( 2090)-0.0145654 ( 592) 0.0145530 ( 66) 0.0144118 ( 476)-0.0143225 ( 509) 0.0141730 ( 595) 0.0141373 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150348365782360 DEMax= 0.00D+00 State 1 2nd order lowering -0.502691869387E-07 norm 3.41D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000093063992810 Eigenvalues at current iteration: Root 1 : -99.150348806606000 Change is -0.000000440823641 DEMax= 4.41D-07 State 1 2nd order lowering -0.378791157377E-07 norm 2.70D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000032779340961 Eigenvalues at current iteration: Root 1 : -99.150348918809660 Change is -0.000000112203651 DEMax= 1.12D-07 State 1 2nd order lowering -0.743794808517E-08 norm 1.19D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000012667755733 Eigenvalues at current iteration: Root 1 : -99.150348938711630 Change is -0.000000019901975 DEMax= 1.99D-08 State 1 2nd order lowering -0.407876348023E-08 norm 9.01D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000028505403077 Eigenvalues at current iteration: Root 1 : -99.150348961706110 Change is -0.000000022994485 DEMax= 2.30D-08 State 1 2nd order lowering -0.356931520153E-08 norm 7.63D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000010628952324 Eigenvalues at current iteration: Root 1 : -99.150348968284430 Change is -0.000000006578318 DEMax= 6.58D-09 State 1 2nd order lowering -0.121656882800E-08 norm 4.87D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000012009115317 Eigenvalues at current iteration: Root 1 : -99.150348973329940 Change is -0.000000005045507 DEMax= 5.05D-09 State 1 2nd order lowering -0.776803568171E-09 norm 3.78D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000006453420706 Eigenvalues at current iteration: Root 1 : -99.150348975483240 Change is -0.000000002153300 DEMax= 2.15D-09 State 1 2nd order lowering -0.442083808771E-09 norm 2.87D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000005364983540 Eigenvalues at current iteration: Root 1 : -99.150348976993210 Change is -0.000000001509974 DEMax= 1.51D-09 State 1 2nd order lowering -0.289889717244E-09 norm 2.30D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000003717722113 Eigenvalues at current iteration: Root 1 : -99.150348977871630 Change is -0.000000000878416 DEMax= 8.78D-10 State 1 2nd order lowering -0.176339999661E-09 norm 1.75D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000002463847939 Eigenvalues at current iteration: Root 1 : -99.150348978317280 Change is -0.000000000445652 DEMax= 4.46D-10 State 1 2nd order lowering -0.526227613555E-10 norm 1.02D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001595761673 Eigenvalues at current iteration: Root 1 : -99.150348978502650 Change is -0.000000000185366 DEMax= 1.85D-10 State 1 2nd order lowering -0.544885815883E-10 norm 9.59D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001775222086 Eigenvalues at current iteration: Root 1 : -99.150348978658140 Change is -0.000000000155495 DEMax= 1.55D-10 State 1 2nd order lowering -0.246882843748E-10 norm 6.87D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001349260747 Eigenvalues at current iteration: Root 1 : -99.150348978741480 Change is -0.000000000083332 DEMax= 8.33D-11 State 1 2nd order lowering -0.168689482075E-10 norm 5.56D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001171400535 Eigenvalues at current iteration: Root 1 : -99.150348978795210 Change is -0.000000000053731 DEMax= 5.37D-11 State 1 2nd order lowering -0.107675472892E-10 norm 4.51D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001141999069 Eigenvalues at current iteration: Root 1 : -99.150348978834540 Change is -0.000000000039336 DEMax= 3.93D-11 State 1 2nd order lowering -0.745254772656E-11 norm 3.62D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150348978853050 Change is -0.000000000018503 DEMax= 1.85D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503489789 Full Convergence on CI vector ITN= 24 MaxIt=*** E= -99.1503489789 DE=-3.23D-06 Acc= 1.00D-10 Lan= 17 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15034898 ( 1) 0.9572049 ( 6)-0.1022798 ( 55)-0.1022078 ( 48) 0.0945997 ( 416) 0.0866902 ( 409)-0.0861704 ( 435)-0.0719266 ( 172) 0.0587487 ( 596) 0.0471977 ( 1276)-0.0467259 ( 3919)-0.0413304 ( 3926) 0.0412680 ( 473) 0.0399643 ( 437)-0.0389727 ( 3945)-0.0376330 ( 40) 0.0358509 ( 496)-0.0257146 ( 1954) 0.0245306 ( 465)-0.0240784 ( 3753) 0.0238469 ( 3661)-0.0231844 ( 190) 0.0209293 ( 4005)-0.0201406 ( 36)-0.0198434 ( 614) 0.0197914 ( 1294)-0.0197311 ( 10297)-0.0196438 ( 3)-0.0190109 ( 3602)-0.0186755 ( 4754)-0.0181460 ( 528)-0.0181213 ( 3603)-0.0179892 ( 3583)-0.0179321 ( 3775) 0.0174988 ( 6671) 0.0174210 ( 3752)-0.0166121 ( 3741)-0.0163023 ( 91)-0.0161647 ( 3828)-0.0159144 ( 1310)-0.0155631 ( 1326) 0.0151562 ( 630) 0.0150935 ( 3655)-0.0146948 ( 2083)-0.0145621 ( 2090) 0.0145596 ( 592)-0.0145335 ( 66)-0.0145052 ( 476) 0.0143521 ( 595)-0.0141411 ( 509)-0.0141206 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150350860606720 DEMax= 0.00D+00 State 1 2nd order lowering -0.351858058667E-07 norm 2.85D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000077535173297 Eigenvalues at current iteration: Root 1 : -99.150351170464080 Change is -0.000000309857356 DEMax= 3.10D-07 State 1 2nd order lowering -0.265241030493E-07 norm 2.26D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000027194370050 Eigenvalues at current iteration: Root 1 : -99.150351249271610 Change is -0.000000078807531 DEMax= 7.88D-08 State 1 2nd order lowering -0.525307450509E-08 norm 1.00D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000010833331078 Eigenvalues at current iteration: Root 1 : -99.150351263333040 Change is -0.000000014061428 DEMax= 1.41D-08 State 1 2nd order lowering -0.296947377028E-08 norm 7.66D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000023383597629 Eigenvalues at current iteration: Root 1 : -99.150351279200510 Change is -0.000000015867471 DEMax= 1.59D-08 State 1 2nd order lowering -0.292327790320E-08 norm 6.81D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000009819593362 Eigenvalues at current iteration: Root 1 : -99.150351284442110 Change is -0.000000005241603 DEMax= 5.24D-09 State 1 2nd order lowering -0.845162319133E-09 norm 4.10D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000010375688951 Eigenvalues at current iteration: Root 1 : -99.150351288144290 Change is -0.000000003702183 DEMax= 3.70D-09 State 1 2nd order lowering -0.550472987525E-09 norm 3.19D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000005490722853 Eigenvalues at current iteration: Root 1 : -99.150351289704420 Change is -0.000000001560124 DEMax= 1.56D-09 State 1 2nd order lowering -0.313202694303E-09 norm 2.42D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000004375830652 Eigenvalues at current iteration: Root 1 : -99.150351290760480 Change is -0.000000001056065 DEMax= 1.06D-09 State 1 2nd order lowering -0.213402754519E-09 norm 1.96D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002967656033 Eigenvalues at current iteration: Root 1 : -99.150351291363240 Change is -0.000000000602753 DEMax= 6.03D-10 State 1 2nd order lowering -0.130162484597E-09 norm 1.50D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000002152812118 Eigenvalues at current iteration: Root 1 : -99.150351291698660 Change is -0.000000000335419 DEMax= 3.35D-10 State 1 2nd order lowering -0.368739249422E-10 norm 8.60D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001439189894 Eigenvalues at current iteration: Root 1 : -99.150351291835960 Change is -0.000000000137305 DEMax= 1.37D-10 State 1 2nd order lowering -0.372770529446E-10 norm 8.01D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001556324474 Eigenvalues at current iteration: Root 1 : -99.150351291946830 Change is -0.000000000110873 DEMax= 1.11D-10 State 1 2nd order lowering -0.179322874956E-10 norm 5.82D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001152016582 Eigenvalues at current iteration: Root 1 : -99.150351292005130 Change is -0.000000000058293 DEMax= 5.83D-11 State 1 2nd order lowering -0.126140001570E-10 norm 4.77D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001016115593 Eigenvalues at current iteration: Root 1 : -99.150351292043650 Change is -0.000000000038526 DEMax= 3.85D-11 State 1 2nd order lowering -0.785289051956E-11 norm 3.85D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001015408129 Eigenvalues at current iteration: Root 1 : -99.150351292072600 Change is -0.000000000028948 DEMax= 2.89D-11 State 1 2nd order lowering -0.543231270572E-11 norm 3.10D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150351292086680 Change is -0.000000000014083 DEMax= 1.41D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503512921 Full Convergence on CI vector ITN= 25 MaxIt=*** E= -99.1503512921 DE=-2.31D-06 Acc= 1.00D-10 Lan= 17 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035129 ( 1)-0.9572365 ( 6) 0.1022985 ( 55) 0.1022359 ( 48)-0.0946158 ( 416)-0.0866048 ( 409) 0.0860899 ( 435) 0.0717869 ( 172)-0.0587697 ( 596)-0.0471772 ( 1276) 0.0467047 ( 3919) 0.0413177 ( 3926)-0.0412542 ( 473)-0.0399001 ( 437) 0.0389127 ( 3945) 0.0376299 ( 40)-0.0358461 ( 496) 0.0256915 ( 1954)-0.0245446 ( 465) 0.0240524 ( 3753)-0.0238381 ( 3661) 0.0231725 ( 190)-0.0209409 ( 4005) 0.0201434 ( 36) 0.0198166 ( 614)-0.0197817 ( 1294) 0.0197224 ( 10297) 0.0196341 ( 3) 0.0189925 ( 3602) 0.0186171 ( 4754) 0.0181452 ( 528) 0.0180511 ( 3603) 0.0179958 ( 3583) 0.0179162 ( 3775)-0.0175081 ( 6671)-0.0174162 ( 3752) 0.0166783 ( 3741) 0.0163173 ( 91) 0.0161629 ( 3828) 0.0159284 ( 1310) 0.0155426 ( 1326)-0.0151361 ( 630)-0.0150735 ( 3655) 0.0147011 ( 66) 0.0145822 ( 2083) 0.0145568 ( 2090)-0.0145545 ( 592) 0.0145163 ( 476)-0.0143754 ( 595) 0.0141447 ( 509) 0.0140768 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150352645439470 DEMax= 0.00D+00 State 1 2nd order lowering -0.246779964933E-07 norm 2.39D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000064468900683 Eigenvalues at current iteration: Root 1 : -99.150352863455410 Change is -0.000000218015941 DEMax= 2.18D-07 State 1 2nd order lowering -0.186718595553E-07 norm 1.90D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000022618630604 Eigenvalues at current iteration: Root 1 : -99.150352919122670 Change is -0.000000055667257 DEMax= 5.57D-08 State 1 2nd order lowering -0.370201716982E-08 norm 8.43D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000009405905284 Eigenvalues at current iteration: Root 1 : -99.150352929202700 Change is -0.000000010080029 DEMax= 1.01D-08 State 1 2nd order lowering -0.211200598209E-08 norm 6.47D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000021013168912 Eigenvalues at current iteration: Root 1 : -99.150352941071770 Change is -0.000000011869076 DEMax= 1.19D-08 State 1 2nd order lowering -0.178602490696E-08 norm 5.41D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000007592810153 Eigenvalues at current iteration: Root 1 : -99.150352944378280 Change is -0.000000003306511 DEMax= 3.31D-09 State 1 2nd order lowering -0.625752826895E-09 norm 3.49D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000008593413614 Eigenvalues at current iteration: Root 1 : -99.150352946963750 Change is -0.000000002585466 DEMax= 2.59D-09 State 1 2nd order lowering -0.395526846691E-09 norm 2.69D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000004496484743 Eigenvalues at current iteration: Root 1 : -99.150352948052560 Change is -0.000000001088807 DEMax= 1.09D-09 State 1 2nd order lowering -0.224579263739E-09 norm 2.04D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000003667494065 Eigenvalues at current iteration: Root 1 : -99.150352948812950 Change is -0.000000000760394 DEMax= 7.60D-10 State 1 2nd order lowering -0.144385669622E-09 norm 1.63D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002554091165 Eigenvalues at current iteration: Root 1 : -99.150352949249650 Change is -0.000000000436700 DEMax= 4.37D-10 State 1 2nd order lowering -0.872371411478E-10 norm 1.23D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001693141599 Eigenvalues at current iteration: Root 1 : -99.150352949470490 Change is -0.000000000220837 DEMax= 2.21D-10 State 1 2nd order lowering -0.263086134971E-10 norm 7.23D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001202215868 Eigenvalues at current iteration: Root 1 : -99.150352949564320 Change is -0.000000000093834 DEMax= 9.38D-11 State 1 2nd order lowering -0.278454531962E-10 norm 6.85D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001359482453 Eigenvalues at current iteration: Root 1 : -99.150352949644440 Change is -0.000000000080121 DEMax= 8.01D-11 State 1 2nd order lowering -0.128543019364E-10 norm 4.95D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001039838107 Eigenvalues at current iteration: Root 1 : -99.150352949687870 Change is -0.000000000043428 DEMax= 4.34D-11 State 1 2nd order lowering -0.877301339041E-11 norm 4.01D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150352949715850 Change is -0.000000000027981 DEMax= 2.80D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503529497 Full Convergence on CI vector ITN= 26 MaxIt=*** E= -99.1503529497 DE=-1.66D-06 Acc= 1.00D-10 Lan= 15 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035295 ( 1) 0.9572632 ( 6)-0.1023151 ( 55)-0.1022604 ( 48) 0.0946305 ( 416) 0.0865318 ( 409)-0.0860209 ( 435)-0.0716669 ( 172) 0.0587879 ( 596) 0.0471583 ( 1276)-0.0466854 ( 3919)-0.0413069 ( 3926) 0.0412426 ( 473) 0.0398464 ( 437)-0.0388626 ( 3945)-0.0376273 ( 40) 0.0358426 ( 496)-0.0256712 ( 1954) 0.0245561 ( 465)-0.0240299 ( 3753) 0.0238304 ( 3661)-0.0231625 ( 190) 0.0209513 ( 4005)-0.0201457 ( 36)-0.0197945 ( 614) 0.0197735 ( 1294)-0.0197150 ( 10297)-0.0196259 ( 3)-0.0189772 ( 3602)-0.0185680 ( 4754)-0.0181444 ( 3603)-0.0180014 ( 528)-0.0179927 ( 3583)-0.0179025 ( 3775) 0.0175165 ( 6671) 0.0174121 ( 3752)-0.0167332 ( 3741)-0.0163304 ( 91)-0.0161612 ( 3828)-0.0159407 ( 1310)-0.0155248 ( 1326) 0.0151190 ( 630) 0.0150563 ( 3655)-0.0147062 ( 66)-0.0146461 ( 2083)-0.0145520 ( 2090) 0.0145500 ( 592)-0.0145014 ( 476) 0.0143939 ( 595)-0.0141479 ( 509)-0.0140402 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150353924540820 DEMax= 0.00D+00 State 1 2nd order lowering -0.173603866343E-07 norm 2.00D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000053595365751 Eigenvalues at current iteration: Root 1 : -99.150354078079290 Change is -0.000000153538465 DEMax= 1.54D-07 State 1 2nd order lowering -0.133041106480E-07 norm 1.60D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000018885283528 Eigenvalues at current iteration: Root 1 : -99.150354117622580 Change is -0.000000039543295 DEMax= 3.95D-08 State 1 2nd order lowering -0.275480486456E-08 norm 7.23D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000007808342991 Eigenvalues at current iteration: Root 1 : -99.150354124799480 Change is -0.000000007176894 DEMax= 7.18D-09 State 1 2nd order lowering -0.157394040663E-08 norm 5.53D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000015600895442 Eigenvalues at current iteration: Root 1 : -99.150354132424210 Change is -0.000000007624735 DEMax= 7.62D-09 State 1 2nd order lowering -0.181698780369E-08 norm 5.32D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000008659828156 Eigenvalues at current iteration: Root 1 : -99.150354135837860 Change is -0.000000003413646 DEMax= 3.41D-09 State 1 2nd order lowering -0.424271277201E-09 norm 2.95D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000007543195621 Eigenvalues at current iteration: Root 1 : -99.150354137804340 Change is -0.000000001966484 DEMax= 1.97D-09 State 1 2nd order lowering -0.284302856229E-09 norm 2.31D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000004033811159 Eigenvalues at current iteration: Root 1 : -99.150354138650000 Change is -0.000000000845660 DEMax= 8.46D-10 State 1 2nd order lowering -0.181891768332E-09 norm 1.80D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000002844634504 Eigenvalues at current iteration: Root 1 : -99.150354139174230 Change is -0.000000000524224 DEMax= 5.24D-10 State 1 2nd order lowering -0.110563567294E-09 norm 1.42D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002215199979 Eigenvalues at current iteration: Root 1 : -99.150354139509370 Change is -0.000000000335149 DEMax= 3.35D-10 State 1 2nd order lowering -0.667168621201E-10 norm 1.09D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001683925993 Eigenvalues at current iteration: Root 1 : -99.150354139695890 Change is -0.000000000186517 DEMax= 1.87D-10 State 1 2nd order lowering -0.197717261672E-10 norm 6.31D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001170431414 Eigenvalues at current iteration: Root 1 : -99.150354139771000 Change is -0.000000000075104 DEMax= 7.51D-11 State 1 2nd order lowering -0.205949768861E-10 norm 5.93D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001196538804 Eigenvalues at current iteration: Root 1 : -99.150354139828620 Change is -0.000000000057625 DEMax= 5.76D-11 State 1 2nd order lowering -0.107769484565E-10 norm 4.51D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001059646035 Eigenvalues at current iteration: Root 1 : -99.150354139865700 Change is -0.000000000037076 DEMax= 3.71D-11 State 1 2nd order lowering -0.664711968285E-11 norm 3.51D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150354139886600 Change is -0.000000000020904 DEMax= 2.09D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503541399 Full Convergence on CI vector ITN= 27 MaxIt=*** E= -99.1503541399 DE=-1.19D-06 Acc= 1.00D-10 Lan= 15 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035414 ( 1) 0.9572860 ( 6)-0.1023295 ( 55)-0.1022816 ( 48) 0.0946431 ( 416) 0.0864694 ( 409)-0.0859618 ( 435)-0.0715648 ( 172) 0.0588034 ( 596) 0.0471425 ( 1276)-0.0466692 ( 3919)-0.0412974 ( 3926) 0.0412324 ( 473) 0.0398002 ( 437)-0.0388193 ( 3945)-0.0376247 ( 40) 0.0358396 ( 496)-0.0256537 ( 1954) 0.0245653 ( 465)-0.0240105 ( 3753) 0.0238237 ( 3661)-0.0231537 ( 190) 0.0209601 ( 4005)-0.0201479 ( 36)-0.0197757 ( 614) 0.0197664 ( 1294)-0.0197086 ( 10297)-0.0196187 ( 3)-0.0189641 ( 3602)-0.0185267 ( 4754)-0.0181437 ( 3603)-0.0180060 ( 528)-0.0179445 ( 3583)-0.0178908 ( 3775) 0.0175238 ( 6671) 0.0174087 ( 3752)-0.0167791 ( 3741)-0.0163417 ( 91)-0.0161596 ( 3828)-0.0159513 ( 1310)-0.0155097 ( 1326) 0.0151043 ( 630) 0.0150416 ( 3655)-0.0147103 ( 66)-0.0146985 ( 2083)-0.0145481 ( 2090) 0.0145463 ( 592)-0.0144883 ( 476) 0.0144085 ( 595)-0.0141507 ( 509)-0.0140098 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150354842742030 DEMax= 0.00D+00 State 1 2nd order lowering -0.122067004549E-07 norm 1.68D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000044520433798 Eigenvalues at current iteration: Root 1 : -99.150354951006210 Change is -0.000000108264175 DEMax= 1.08D-07 State 1 2nd order lowering -0.943649008355E-08 norm 1.35D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000015679168069 Eigenvalues at current iteration: Root 1 : -99.150354979000440 Change is -0.000000027994233 DEMax= 2.80D-08 State 1 2nd order lowering -0.201264205150E-08 norm 6.17D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000006630796576 Eigenvalues at current iteration: Root 1 : -99.150354984149130 Change is -0.000000005148692 DEMax= 5.15D-09 State 1 2nd order lowering -0.112933769018E-08 norm 4.70D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000013440721158 Eigenvalues at current iteration: Root 1 : -99.150354989691490 Change is -0.000000005542361 DEMax= 5.54D-09 State 1 2nd order lowering -0.126444924055E-08 norm 4.48D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000007494327451 Eigenvalues at current iteration: Root 1 : -99.150354992173010 Change is -0.000000002481514 DEMax= 2.48D-09 State 1 2nd order lowering -0.305533776618E-09 norm 2.50D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000006115221247 Eigenvalues at current iteration: Root 1 : -99.150354993527190 Change is -0.000000001354181 DEMax= 1.35D-09 State 1 2nd order lowering -0.229796640973E-09 norm 2.04D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000003308872196 Eigenvalues at current iteration: Root 1 : -99.150354994129170 Change is -0.000000000601986 DEMax= 6.02D-10 State 1 2nd order lowering -0.129149029265E-09 norm 1.54D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000002612741440 Eigenvalues at current iteration: Root 1 : -99.150354994543380 Change is -0.000000000414204 DEMax= 4.14D-10 State 1 2nd order lowering -0.739107234128E-10 norm 1.18D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001876585194 Eigenvalues at current iteration: Root 1 : -99.150354994781280 Change is -0.000000000237904 DEMax= 2.38D-10 State 1 2nd order lowering -0.495308245516E-10 norm 9.31D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001367459983 Eigenvalues at current iteration: Root 1 : -99.150354994908500 Change is -0.000000000127216 DEMax= 1.27D-10 State 1 2nd order lowering -0.165422500352E-10 norm 5.63D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150354994958690 Change is -0.000000000050193 DEMax= 5.02D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503549950 Full Convergence on CI vector ITN= 28 MaxIt=*** E= -99.1503549950 DE=-8.55D-07 Acc= 1.00D-10 Lan= 12 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035499 ( 1)-0.9573054 ( 6) 0.1023420 ( 55) 0.1022994 ( 48)-0.0946543 ( 416)-0.0864163 ( 409) 0.0859114 ( 435) 0.0714769 ( 172)-0.0588164 ( 596)-0.0471268 ( 1276) 0.0466535 ( 3919) 0.0412895 ( 3926)-0.0412240 ( 473)-0.0397627 ( 437) 0.0387845 ( 3945) 0.0376228 ( 40)-0.0358378 ( 496) 0.0256387 ( 1954)-0.0245728 ( 465) 0.0239939 ( 3753)-0.0238179 ( 3661) 0.0231462 ( 190)-0.0209677 ( 4005) 0.0201502 ( 36) 0.0197605 ( 614)-0.0197603 ( 1294) 0.0197031 ( 10297) 0.0196123 ( 3) 0.0189536 ( 3602) 0.0184925 ( 4754) 0.0181433 ( 3603) 0.0180105 ( 528) 0.0179045 ( 3583) 0.0178810 ( 3775)-0.0175302 ( 6671)-0.0174061 ( 3752) 0.0168168 ( 3741) 0.0163518 ( 91) 0.0161580 ( 3828) 0.0159608 ( 1310) 0.0154965 ( 1326)-0.0150916 ( 630)-0.0150289 ( 66) 0.0147413 ( 3655) 0.0147133 ( 2083) 0.0145443 ( 2090)-0.0145427 ( 592) 0.0144770 ( 476)-0.0144205 ( 595) 0.0141533 ( 509) 0.0139844 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150355502346830 DEMax= 0.00D+00 State 1 2nd order lowering -0.862476595628E-08 norm 1.41D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000036924775415 Eigenvalues at current iteration: Root 1 : -99.150355578548440 Change is -0.000000076201616 DEMax= 7.62D-08 State 1 2nd order lowering -0.696152067656E-08 norm 1.15D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000012925013026 Eigenvalues at current iteration: Root 1 : -99.150355598323800 Change is -0.000000019775356 DEMax= 1.98D-08 State 1 2nd order lowering -0.184376611783E-08 norm 5.73D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000005191897631 Eigenvalues at current iteration: Root 1 : -99.150355602208360 Change is -0.000000003884566 DEMax= 3.88D-09 State 1 2nd order lowering -0.840695316629E-09 norm 4.02D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000009533812721 Eigenvalues at current iteration: Root 1 : -99.150355605774020 Change is -0.000000003565660 DEMax= 3.57D-09 State 1 2nd order lowering -0.103885627599E-08 norm 4.13D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000008885964056 Eigenvalues at current iteration: Root 1 : -99.150355608392620 Change is -0.000000002618592 DEMax= 2.62D-09 State 1 2nd order lowering -0.256513723612E-09 norm 2.28D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000004939464021 Eigenvalues at current iteration: Root 1 : -99.150355609392250 Change is -0.000000000999634 DEMax= 1.00D-09 State 1 2nd order lowering -0.244290526900E-09 norm 2.02D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000003416087068 Eigenvalues at current iteration: Root 1 : -99.150355609981660 Change is -0.000000000589409 DEMax= 5.89D-10 State 1 2nd order lowering -0.896738808221E-10 norm 1.33D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000002356634617 Eigenvalues at current iteration: Root 1 : -99.150355610332230 Change is -0.000000000350568 DEMax= 3.51D-10 State 1 2nd order lowering -0.644313112927E-10 norm 1.09D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001913386964 Eigenvalues at current iteration: Root 1 : -99.150355610536180 Change is -0.000000000203954 DEMax= 2.04D-10 State 1 2nd order lowering -0.428450415011E-10 norm 8.69D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001436831740 Eigenvalues at current iteration: Root 1 : -99.150355610649830 Change is -0.000000000113644 DEMax= 1.14D-10 State 1 2nd order lowering -0.148740277279E-10 norm 5.28D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150355610691150 Change is -0.000000000041325 DEMax= 4.13D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503556107 Full Convergence on CI vector ITN= 29 MaxIt=*** E= -99.1503556107 DE=-6.16D-07 Acc= 1.00D-10 Lan= 12 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035561 ( 1) 0.9573220 ( 6)-0.1023530 ( 55)-0.1023153 ( 48) 0.0946640 ( 416) 0.0863704 ( 409)-0.0858678 ( 435)-0.0714018 ( 172) 0.0588279 ( 596) 0.0471149 ( 1276)-0.0466414 ( 3919)-0.0412824 ( 3926) 0.0412164 ( 473) 0.0397290 ( 437)-0.0387529 ( 3945)-0.0376208 ( 40) 0.0358361 ( 496)-0.0256255 ( 1954) 0.0245791 ( 465)-0.0239795 ( 3753) 0.0238128 ( 3661)-0.0231398 ( 190) 0.0209744 ( 4005)-0.0201519 ( 614) 0.0197551 ( 36)-0.0197469 ( 1294)-0.0196984 ( 10297)-0.0196070 ( 3)-0.0189442 ( 3602)-0.0184632 ( 4754)-0.0181426 ( 3603)-0.0180138 ( 3583)-0.0178723 ( 528)-0.0178715 ( 3775) 0.0175359 ( 6671) 0.0174036 ( 3752)-0.0168488 ( 3741)-0.0163602 ( 91)-0.0161567 ( 3828)-0.0159689 ( 1310)-0.0154853 ( 1326) 0.0150808 ( 630) 0.0150180 ( 66)-0.0147769 ( 3655)-0.0147161 ( 2083)-0.0145414 ( 2090) 0.0145399 ( 592)-0.0144672 ( 476) 0.0144297 ( 595)-0.0141556 ( 509)-0.0139636 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150355977422420 DEMax= 0.00D+00 State 1 2nd order lowering -0.608239620519E-08 norm 1.19D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000030829657081 Eigenvalues at current iteration: Root 1 : -99.150356031458070 Change is -0.000000054035652 DEMax= 5.40D-08 State 1 2nd order lowering -0.487719994320E-08 norm 9.68D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000010863074778 Eigenvalues at current iteration: Root 1 : -99.150356045603690 Change is -0.000000014145613 DEMax= 1.41D-08 State 1 2nd order lowering -0.121638378857E-08 norm 4.70D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000004523565214 Eigenvalues at current iteration: Root 1 : -99.150356048316500 Change is -0.000000002712810 DEMax= 2.71D-09 State 1 2nd order lowering -0.594634760546E-09 norm 3.39D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000008851777803 Eigenvalues at current iteration: Root 1 : -99.150356051038330 Change is -0.000000002721833 DEMax= 2.72D-09 State 1 2nd order lowering -0.717220560406E-09 norm 3.42D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000006715845862 Eigenvalues at current iteration: Root 1 : -99.150356052685400 Change is -0.000000001647066 DEMax= 1.65D-09 State 1 2nd order lowering -0.180116175091E-09 norm 1.92D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000004564092169 Eigenvalues at current iteration: Root 1 : -99.150356053460230 Change is -0.000000000774833 DEMax= 7.75D-10 State 1 2nd order lowering -0.149818981677E-09 norm 1.61D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000002480103645 Eigenvalues at current iteration: Root 1 : -99.150356053819080 Change is -0.000000000358853 DEMax= 3.59D-10 State 1 2nd order lowering -0.673445076232E-10 norm 1.13D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001898636096 Eigenvalues at current iteration: Root 1 : -99.150356054056360 Change is -0.000000000237279 DEMax= 2.37D-10 State 1 2nd order lowering -0.458518449001E-10 norm 9.21D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001662132647 Eigenvalues at current iteration: Root 1 : -99.150356054202790 Change is -0.000000000146429 DEMax= 1.46D-10 State 1 2nd order lowering -0.294233567950E-10 norm 7.22D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001212287341 Eigenvalues at current iteration: Root 1 : -99.150356054281370 Change is -0.000000000078586 DEMax= 7.86D-11 State 1 2nd order lowering -0.105161954751E-10 norm 4.42D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150356054309680 Change is -0.000000000028308 DEMax= 2.83D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503560543 Full Convergence on CI vector ITN= 30 MaxIt=*** E= -99.1503560543 DE=-4.44D-07 Acc= 1.00D-10 Lan= 12 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035605 ( 1)-0.9573362 ( 6) 0.1023624 ( 55) 0.1023287 ( 48)-0.0946724 ( 416)-0.0863312 ( 409) 0.0858306 ( 435) 0.0713379 ( 172)-0.0588377 ( 596)-0.0471046 ( 1276) 0.0466309 ( 3919) 0.0412763 ( 3926)-0.0412100 ( 473)-0.0397002 ( 437) 0.0387259 ( 3945) 0.0376190 ( 40)-0.0358346 ( 496) 0.0256143 ( 1954)-0.0245843 ( 465) 0.0239673 ( 3753)-0.0238085 ( 3661) 0.0231342 ( 190)-0.0209801 ( 4005) 0.0201534 ( 614)-0.0197507 ( 36) 0.0197354 ( 1294) 0.0196944 ( 10297) 0.0196025 ( 3) 0.0189362 ( 3602) 0.0184387 ( 4754) 0.0181420 ( 3603) 0.0180165 ( 3583) 0.0178649 ( 528) 0.0178442 ( 3775)-0.0175409 ( 6671)-0.0174015 ( 3752) 0.0168753 ( 3741) 0.0163674 ( 91) 0.0161555 ( 3828) 0.0159758 ( 1310) 0.0154758 ( 1326)-0.0150716 ( 630)-0.0150087 ( 66) 0.0148063 ( 3655) 0.0147184 ( 2083) 0.0145389 ( 2090)-0.0145376 ( 592) 0.0144588 ( 476)-0.0144369 ( 595) 0.0141576 ( 509) 0.0139464 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150356319317300 DEMax= 0.00D+00 State 1 2nd order lowering -0.429288243535E-08 norm 9.97D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000025533057287 Eigenvalues at current iteration: Root 1 : -99.150356357486900 Change is -0.000000038169603 DEMax= 3.82D-08 State 1 2nd order lowering -0.350298873270E-08 norm 8.19D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000008965274954 Eigenvalues at current iteration: Root 1 : -99.150356367496740 Change is -0.000000010009842 DEMax= 1.00D-08 State 1 2nd order lowering -0.964581978938E-09 norm 4.12D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003729381231 Eigenvalues at current iteration: Root 1 : -99.150356369468350 Change is -0.000000001971614 DEMax= 1.97D-09 State 1 2nd order lowering -0.434651204722E-09 norm 2.89D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000007044632346 Eigenvalues at current iteration: Root 1 : -99.150356371342810 Change is -0.000000001874454 DEMax= 1.87D-09 State 1 2nd order lowering -0.528693175808E-09 norm 2.96D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000006402967191 Eigenvalues at current iteration: Root 1 : -99.150356372686420 Change is -0.000000001343608 DEMax= 1.34D-09 State 1 2nd order lowering -0.136026059876E-09 norm 1.66D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000003555323165 Eigenvalues at current iteration: Root 1 : -99.150356373207960 Change is -0.000000000521538 DEMax= 5.22D-10 State 1 2nd order lowering -0.123480335635E-09 norm 1.44D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000002406946791 Eigenvalues at current iteration: Root 1 : -99.150356373509690 Change is -0.000000000301739 DEMax= 3.02D-10 State 1 2nd order lowering -0.469863215626E-10 norm 9.56D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001622822311 Eigenvalues at current iteration: Root 1 : -99.150356373685900 Change is -0.000000000176200 DEMax= 1.76D-10 State 1 2nd order lowering -0.330656061332E-10 norm 7.83D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001384663728 Eigenvalues at current iteration: Root 1 : -99.150356373791110 Change is -0.000000000105217 DEMax= 1.05D-10 State 1 2nd order lowering -0.215124988705E-10 norm 6.18D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001047384474 Eigenvalues at current iteration: Root 1 : -99.150356373849680 Change is -0.000000000058563 DEMax= 5.86D-11 State 1 2nd order lowering -0.787976388197E-11 norm 3.81D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150356373870380 Change is -0.000000000020705 DEMax= 2.07D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503563739 Full Convergence on CI vector ITN= 31 MaxIt=*** E= -99.1503563739 DE=-3.20D-07 Acc= 1.00D-10 Lan= 12 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035637 ( 1) 0.9573483 ( 6)-0.1023705 ( 55)-0.1023402 ( 48) 0.0946796 ( 416) 0.0862977 ( 409)-0.0857987 ( 435)-0.0712832 ( 172) 0.0588461 ( 596) 0.0470956 ( 1276)-0.0466219 ( 3919)-0.0412710 ( 3926) 0.0412044 ( 473) 0.0396758 ( 437)-0.0387030 ( 3945)-0.0376173 ( 40) 0.0358335 ( 496)-0.0256046 ( 1954) 0.0245886 ( 465)-0.0239568 ( 3753) 0.0238047 ( 3661)-0.0231295 ( 190) 0.0209850 ( 4005)-0.0201548 ( 614) 0.0197469 ( 36)-0.0197257 ( 1294)-0.0196910 ( 10297)-0.0195986 ( 3)-0.0189294 ( 3602)-0.0184181 ( 4754)-0.0181415 ( 3603)-0.0180187 ( 3583)-0.0178586 ( 528)-0.0178217 ( 3775) 0.0175452 ( 6671) 0.0173997 ( 3752)-0.0168975 ( 3741)-0.0163736 ( 91)-0.0161545 ( 3828)-0.0159818 ( 1310)-0.0154676 ( 1326) 0.0150636 ( 630) 0.0150008 ( 66)-0.0148305 ( 3655)-0.0147204 ( 2083)-0.0145367 ( 2090) 0.0145355 ( 592)-0.0144516 ( 476) 0.0144425 ( 595)-0.0141593 ( 509)-0.0139322 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150356565461810 DEMax= 0.00D+00 State 1 2nd order lowering -0.303530095181E-08 norm 8.39D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000021146480373 Eigenvalues at current iteration: Root 1 : -99.150356592499150 Change is -0.000000027037345 DEMax= 2.70D-08 State 1 2nd order lowering -0.248676720484E-08 norm 6.91D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000007817546466 Eigenvalues at current iteration: Root 1 : -99.150356599729050 Change is -0.000000007229900 DEMax= 7.23D-09 State 1 2nd order lowering -0.638105501556E-09 norm 3.40D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003325578323 Eigenvalues at current iteration: Root 1 : -99.150356601138840 Change is -0.000000001409788 DEMax= 1.41D-09 State 1 2nd order lowering -0.309153782955E-09 norm 2.45D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000006413737585 Eigenvalues at current iteration: Root 1 : -99.150356602544210 Change is -0.000000001405368 DEMax= 1.41D-09 State 1 2nd order lowering -0.372223446873E-09 norm 2.47D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000004994007464 Eigenvalues at current iteration: Root 1 : -99.150356603418520 Change is -0.000000000874309 DEMax= 8.74D-10 State 1 2nd order lowering -0.947654045456E-10 norm 1.39D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000003246500968 Eigenvalues at current iteration: Root 1 : -99.150356603817580 Change is -0.000000000399069 DEMax= 3.99D-10 State 1 2nd order lowering -0.789113411400E-10 norm 1.16D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001792081592 Eigenvalues at current iteration: Root 1 : -99.150356604006590 Change is -0.000000000189004 DEMax= 1.89D-10 State 1 2nd order lowering -0.343804849359E-10 norm 8.07D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001329742540 Eigenvalues at current iteration: Root 1 : -99.150356604127420 Change is -0.000000000120835 DEMax= 1.21D-10 State 1 2nd order lowering -0.234144989679E-10 norm 6.57D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001155557500 Eigenvalues at current iteration: Root 1 : -99.150356604201190 Change is -0.000000000073769 DEMax= 7.38D-11 State 1 2nd order lowering -0.149651760640E-10 norm 5.15D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150356604241590 Change is -0.000000000040401 DEMax= 4.04D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503566042 Full Convergence on CI vector ITN= 32 MaxIt=*** E= -99.1503566042 DE=-2.30D-07 Acc= 1.00D-10 Lan= 11 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035660 ( 1)-0.9573586 ( 6) 0.1023775 ( 55) 0.1023499 ( 48)-0.0946858 ( 416)-0.0862691 ( 409) 0.0857715 ( 435) 0.0712364 ( 172)-0.0588532 ( 596)-0.0470876 ( 1276) 0.0466138 ( 3919) 0.0412664 ( 3926)-0.0411997 ( 473)-0.0396553 ( 437) 0.0386838 ( 3945) 0.0376159 ( 40)-0.0358327 ( 496) 0.0255963 ( 1954)-0.0245922 ( 465) 0.0239478 ( 3753)-0.0238015 ( 3661) 0.0231254 ( 190)-0.0209891 ( 4005) 0.0201561 ( 614)-0.0197436 ( 36) 0.0197176 ( 1294) 0.0196880 ( 10297) 0.0195952 ( 3) 0.0189238 ( 3602) 0.0184009 ( 4754) 0.0181411 ( 3603) 0.0180208 ( 3583) 0.0178532 ( 528) 0.0178032 ( 3775)-0.0175489 ( 6671)-0.0173982 ( 3752) 0.0169160 ( 3741) 0.0163790 ( 91) 0.0161537 ( 3828) 0.0159870 ( 1310) 0.0154606 ( 1326)-0.0150569 ( 630)-0.0149940 ( 66) 0.0148504 ( 3655) 0.0147219 ( 2083) 0.0145348 ( 2090)-0.0145337 ( 476)-0.0144471 ( 592) 0.0144454 ( 595) 0.0141609 ( 509) 0.0139205 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150356742917140 DEMax= 0.00D+00 State 1 2nd order lowering -0.215245839098E-08 norm 7.06D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000017328798541 Eigenvalues at current iteration: Root 1 : -99.150356761962770 Change is -0.000000019045629 DEMax= 1.90D-08 State 1 2nd order lowering -0.185437342368E-08 norm 5.92D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006618344923 Eigenvalues at current iteration: Root 1 : -99.150356767125250 Change is -0.000000005162477 DEMax= 5.16D-09 State 1 2nd order lowering -0.558948302187E-09 norm 3.10D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002790783312 Eigenvalues at current iteration: Root 1 : -99.150356768221410 Change is -0.000000001096168 DEMax= 1.10D-09 State 1 2nd order lowering -0.229183779496E-09 norm 2.10D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000004843161587 Eigenvalues at current iteration: Root 1 : -99.150356769164260 Change is -0.000000000942848 DEMax= 9.43D-10 State 1 2nd order lowering -0.266547084334E-09 norm 2.13D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000005319102797 Eigenvalues at current iteration: Root 1 : -99.150356769964790 Change is -0.000000000800526 DEMax= 8.01D-10 State 1 2nd order lowering -0.768663727908E-10 norm 1.23D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000002300890609 Eigenvalues at current iteration: Root 1 : -99.150356770216830 Change is -0.000000000252044 DEMax= 2.52D-10 State 1 2nd order lowering -0.684819624409E-10 norm 1.07D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001893125801 Eigenvalues at current iteration: Root 1 : -99.150356770394690 Change is -0.000000000177863 DEMax= 1.78D-10 State 1 2nd order lowering -0.245459302544E-10 norm 6.98D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001245385164 Eigenvalues at current iteration: Root 1 : -99.150356770491610 Change is -0.000000000096918 DEMax= 9.69D-11 State 1 2nd order lowering -0.181447372440E-10 norm 5.74D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150356770543940 Change is -0.000000000052324 DEMax= 5.23D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503567705 Full Convergence on CI vector ITN= 33 MaxIt=*** E= -99.1503567705 DE=-1.66D-07 Acc= 1.00D-10 Lan= 10 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035677 ( 1)-0.9573674 ( 6) 0.1023834 ( 55) 0.1023581 ( 48)-0.0946912 ( 416)-0.0862448 ( 409) 0.0857483 ( 435) 0.0711966 ( 172)-0.0588591 ( 596)-0.0470805 ( 1276) 0.0466067 ( 3919) 0.0412625 ( 3926)-0.0411956 ( 473)-0.0396381 ( 437) 0.0386678 ( 3945) 0.0376146 ( 40)-0.0358321 ( 496) 0.0255893 ( 1954)-0.0245953 ( 465) 0.0239401 ( 3753)-0.0237987 ( 3661) 0.0231218 ( 190)-0.0209927 ( 4005) 0.0201573 ( 614)-0.0197409 ( 36) 0.0197108 ( 1294) 0.0196855 ( 10297) 0.0195920 ( 3) 0.0189191 ( 3602) 0.0183863 ( 4754) 0.0181407 ( 3603) 0.0180226 ( 3583) 0.0178485 ( 528) 0.0177883 ( 3775)-0.0175522 ( 6671)-0.0173969 ( 3752) 0.0169316 ( 3741) 0.0163836 ( 91) 0.0161530 ( 3828) 0.0159916 ( 1310) 0.0154546 ( 1326)-0.0150511 ( 630)-0.0149882 ( 66) 0.0148666 ( 3655) 0.0147230 ( 2083) 0.0145331 ( 2090)-0.0145321 ( 476)-0.0144507 ( 592) 0.0144400 ( 595) 0.0141622 ( 509) 0.0139110 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150356871059970 DEMax= 0.00D+00 State 1 2nd order lowering -0.153218545885E-08 norm 5.95D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000013809689888 Eigenvalues at current iteration: Root 1 : -99.150356884298150 Change is -0.000000013238179 DEMax= 1.32D-08 State 1 2nd order lowering -0.149016133280E-08 norm 5.21D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000005510517532 Eigenvalues at current iteration: Root 1 : -99.150356888000670 Change is -0.000000003702525 DEMax= 3.70D-09 State 1 2nd order lowering -0.536100782364E-09 norm 3.00D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002791339737 Eigenvalues at current iteration: Root 1 : -99.150356889047540 Change is -0.000000001046871 DEMax= 1.05D-09 State 1 2nd order lowering -0.153761145362E-09 norm 1.76D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000004154481157 Eigenvalues at current iteration: Root 1 : -99.150356889735990 Change is -0.000000000688445 DEMax= 6.88D-10 State 1 2nd order lowering -0.204488223461E-09 norm 1.88D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000005335653552 Eigenvalues at current iteration: Root 1 : -99.150356890423150 Change is -0.000000000687166 DEMax= 6.87D-10 State 1 2nd order lowering -0.599621495919E-10 norm 1.06D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001527863923 Eigenvalues at current iteration: Root 1 : -99.150356890573730 Change is -0.000000000150578 DEMax= 1.51D-10 State 1 2nd order lowering -0.433527481650E-10 norm 8.76D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001820429844 Eigenvalues at current iteration: Root 1 : -99.150356890724310 Change is -0.000000000150578 DEMax= 1.51D-10 State 1 2nd order lowering -0.196857824150E-10 norm 6.19D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001047964069 Eigenvalues at current iteration: Root 1 : -99.150356890791460 Change is -0.000000000067146 DEMax= 6.71D-11 State 1 2nd order lowering -0.170188831482E-10 norm 5.34D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150356890832940 Change is -0.000000000041481 DEMax= 4.15D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503568908 Full Convergence on CI vector ITN= 34 MaxIt=*** E= -99.1503568908 DE=-1.20D-07 Acc= 1.00D-10 Lan= 10 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035689 ( 1) 0.9573750 ( 6)-0.1023887 ( 55)-0.1023654 ( 48) 0.0946960 ( 416) 0.0862236 ( 409)-0.0857281 ( 435)-0.0711621 ( 172) 0.0588644 ( 596) 0.0470747 ( 1276)-0.0466009 ( 3919)-0.0412591 ( 3926) 0.0411921 ( 473) 0.0396227 ( 437)-0.0386534 ( 3945)-0.0376136 ( 40) 0.0358316 ( 496)-0.0255830 ( 1954) 0.0245979 ( 465)-0.0239334 ( 3753) 0.0237963 ( 3661)-0.0231188 ( 190) 0.0209958 ( 4005)-0.0201582 ( 614) 0.0197385 ( 36)-0.0197048 ( 1294)-0.0196833 ( 10297)-0.0195897 ( 3)-0.0189150 ( 3602)-0.0183742 ( 4754)-0.0181403 ( 3603)-0.0180240 ( 3583)-0.0178444 ( 528)-0.0177756 ( 3775) 0.0175550 ( 6671) 0.0173958 ( 3752)-0.0169444 ( 3741)-0.0163876 ( 91)-0.0161523 ( 3828)-0.0159954 ( 1310)-0.0154494 ( 1326) 0.0150461 ( 630) 0.0149831 ( 66)-0.0148803 ( 3655)-0.0147241 ( 2083)-0.0145317 ( 2090) 0.0145308 ( 476) 0.0144534 ( 592)-0.0144355 ( 595)-0.0141634 ( 509)-0.0139030 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150356963736240 DEMax= 0.00D+00 State 1 2nd order lowering -0.108674005135E-08 norm 5.02D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000011682743499 Eigenvalues at current iteration: Root 1 : -99.150356973340910 Change is -0.000000009604662 DEMax= 9.60D-09 State 1 2nd order lowering -0.100412821348E-08 norm 4.32D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000004787847661 Eigenvalues at current iteration: Root 1 : -99.150356975973340 Change is -0.000000002632433 DEMax= 2.63D-09 State 1 2nd order lowering -0.332301439899E-09 norm 2.38D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002222310483 Eigenvalues at current iteration: Root 1 : -99.150356976627120 Change is -0.000000000653785 DEMax= 6.54D-10 State 1 2nd order lowering -0.116329828460E-09 norm 1.51D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000003337034513 Eigenvalues at current iteration: Root 1 : -99.150356977094450 Change is -0.000000000467324 DEMax= 4.67D-10 State 1 2nd order lowering -0.151725336355E-09 norm 1.61D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000004695863551 Eigenvalues at current iteration: Root 1 : -99.150356977608280 Change is -0.000000000513836 DEMax= 5.14D-10 State 1 2nd order lowering -0.410106633318E-10 norm 8.85D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001304408997 Eigenvalues at current iteration: Root 1 : -99.150356977716940 Change is -0.000000000108656 DEMax= 1.09D-10 State 1 2nd order lowering -0.313735917053E-10 norm 7.41D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001464526814 Eigenvalues at current iteration: Root 1 : -99.150356977820340 Change is -0.000000000103398 DEMax= 1.03D-10 State 1 2nd order lowering -0.142736845880E-10 norm 5.29D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150356977873660 Change is -0.000000000053319 DEMax= 5.33D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503569779 Full Convergence on CI vector ITN= 35 MaxIt=*** E= -99.1503569779 DE=-8.70D-08 Acc= 1.00D-10 Lan= 9 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035698 ( 1) 0.9573814 ( 6)-0.1023931 ( 55)-0.1023714 ( 48) 0.0947000 ( 416) 0.0862058 ( 409)-0.0857111 ( 435)-0.0711330 ( 172) 0.0588687 ( 596) 0.0470695 ( 1276)-0.0465957 ( 3919)-0.0412562 ( 3926) 0.0411890 ( 473) 0.0396101 ( 437)-0.0386416 ( 3945)-0.0376126 ( 40) 0.0358313 ( 496)-0.0255778 ( 1954) 0.0246001 ( 465)-0.0239277 ( 3753) 0.0237942 ( 3661)-0.0231162 ( 190) 0.0209984 ( 4005)-0.0201590 ( 614) 0.0197364 ( 36)-0.0196999 ( 1294)-0.0196815 ( 10297)-0.0195874 ( 3)-0.0189116 ( 3602)-0.0183638 ( 4754)-0.0181400 ( 3603)-0.0180252 ( 3583)-0.0178410 ( 528)-0.0177654 ( 3775) 0.0175575 ( 6671) 0.0173948 ( 3752)-0.0169554 ( 3741)-0.0163911 ( 91)-0.0161518 ( 3828)-0.0159988 ( 1310)-0.0154450 ( 1326) 0.0150418 ( 630) 0.0149789 ( 66)-0.0148914 ( 3655)-0.0147250 ( 2083)-0.0145305 ( 2090) 0.0145297 ( 476) 0.0144556 ( 592)-0.0144316 ( 595)-0.0141644 ( 509)-0.0138966 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357030772580 DEMax= 0.00D+00 State 1 2nd order lowering -0.773353319298E-09 norm 4.23D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000009167786996 Eigenvalues at current iteration: Root 1 : -99.150357037375680 Change is -0.000000006603102 DEMax= 6.60D-09 State 1 2nd order lowering -0.843125500825E-09 norm 3.87D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000004021981814 Eigenvalues at current iteration: Root 1 : -99.150357039295560 Change is -0.000000001919872 DEMax= 1.92D-09 State 1 2nd order lowering -0.307697533975E-09 norm 2.28D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002271127964 Eigenvalues at current iteration: Root 1 : -99.150357039919980 Change is -0.000000000624425 DEMax= 6.24D-10 State 1 2nd order lowering -0.803875007441E-10 norm 1.28D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000003094897364 Eigenvalues at current iteration: Root 1 : -99.150357040288920 Change is -0.000000000368942 DEMax= 3.69D-10 State 1 2nd order lowering -0.121403003708E-09 norm 1.44D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000004306469820 Eigenvalues at current iteration: Root 1 : -99.150357040697980 Change is -0.000000000409059 DEMax= 4.09D-10 State 1 2nd order lowering -0.284454409728E-10 norm 7.38D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001003144083 Eigenvalues at current iteration: Root 1 : -99.150357040771300 Change is -0.000000000073314 DEMax= 7.33D-11 State 1 2nd order lowering -0.229404773070E-10 norm 6.34D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001266020627 Eigenvalues at current iteration: Root 1 : -99.150357040850740 Change is -0.000000000079439 DEMax= 7.94D-11 State 1 2nd order lowering -0.122425239334E-10 norm 4.81D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357040889350 Change is -0.000000000038611 DEMax= 3.86D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503570409 Full Convergence on CI vector ITN= 36 MaxIt=*** E= -99.1503570409 DE=-6.30D-08 Acc= 1.00D-10 Lan= 9 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035704 ( 1) 0.9573869 ( 6)-0.1023971 ( 55)-0.1023768 ( 48) 0.0947036 ( 416) 0.0861902 ( 409)-0.0856962 ( 435)-0.0711076 ( 172) 0.0588726 ( 596) 0.0470652 ( 1276)-0.0465914 ( 3919)-0.0412537 ( 3926) 0.0411865 ( 473) 0.0395988 ( 437)-0.0386310 ( 3945)-0.0376118 ( 40) 0.0358310 ( 496)-0.0255732 ( 1954) 0.0246020 ( 465)-0.0239227 ( 3753) 0.0237925 ( 3661)-0.0231140 ( 190) 0.0210008 ( 4005)-0.0201597 ( 614) 0.0197347 ( 36)-0.0196956 ( 1294)-0.0196799 ( 10297)-0.0195856 ( 3)-0.0189086 ( 3602)-0.0183553 ( 4754)-0.0181397 ( 3603)-0.0180262 ( 3583)-0.0178380 ( 528)-0.0177567 ( 3775) 0.0175596 ( 6671) 0.0173940 ( 3752)-0.0169643 ( 3741)-0.0163940 ( 91)-0.0161514 ( 3828)-0.0160017 ( 1310)-0.0154412 ( 1326) 0.0150382 ( 630) 0.0149752 ( 66)-0.0149008 ( 3655)-0.0147258 ( 2083)-0.0145295 ( 2090) 0.0145287 ( 476) 0.0144571 ( 592)-0.0144283 ( 595)-0.0141654 ( 509)-0.0138912 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357079287600 DEMax= 0.00D+00 State 1 2nd order lowering -0.552281759862E-09 norm 3.57D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000007848252981 Eigenvalues at current iteration: Root 1 : -99.150357084034550 Change is -0.000000004746951 DEMax= 4.75D-09 State 1 2nd order lowering -0.605479501515E-09 norm 3.28D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003404859889 Eigenvalues at current iteration: Root 1 : -99.150357085398260 Change is -0.000000001363702 DEMax= 1.36D-09 State 1 2nd order lowering -0.229239808047E-09 norm 1.96D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001960811942 Eigenvalues at current iteration: Root 1 : -99.150357085858560 Change is -0.000000000460304 DEMax= 4.60D-10 State 1 2nd order lowering -0.555609465584E-10 norm 1.07D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000002757764550 Eigenvalues at current iteration: Root 1 : -99.150357086131960 Change is -0.000000000273403 DEMax= 2.73D-10 State 1 2nd order lowering -0.980017025718E-10 norm 1.27D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000003428918273 Eigenvalues at current iteration: Root 1 : -99.150357086411130 Change is -0.000000000279172 DEMax= 2.79D-10 State 1 2nd order lowering -0.231686710592E-10 norm 6.64D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357086471800 Change is -0.000000000060666 DEMax= 6.07D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503570865 Full Convergence on CI vector ITN= 37 MaxIt=*** E= -99.1503570865 DE=-4.56D-08 Acc= 1.00D-10 Lan= 7 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035709 ( 1)-0.9573915 ( 6) 0.1024000 ( 55) 0.1023807 ( 48)-0.0947063 ( 416)-0.0861780 ( 409) 0.0856845 ( 435) 0.0710875 ( 172)-0.0588753 ( 596)-0.0470611 ( 1276) 0.0465873 ( 3919) 0.0412514 ( 3926)-0.0411841 ( 473)-0.0395906 ( 437) 0.0386234 ( 3945) 0.0376108 ( 40)-0.0358310 ( 496) 0.0255697 ( 1954)-0.0246038 ( 465) 0.0239189 ( 3753)-0.0237909 ( 3661) 0.0231121 ( 190)-0.0210025 ( 4005) 0.0201603 ( 614)-0.0197333 ( 36) 0.0196924 ( 1294) 0.0196785 ( 10297) 0.0195835 ( 3) 0.0189063 ( 3602) 0.0183476 ( 4754) 0.0181393 ( 3603) 0.0180273 ( 3583) 0.0178352 ( 528) 0.0177499 ( 3775)-0.0175616 ( 6671)-0.0173932 ( 3752) 0.0169723 ( 3741) 0.0163965 ( 91) 0.0161510 ( 3828) 0.0160043 ( 1310) 0.0154382 ( 1326)-0.0150352 ( 630)-0.0149722 ( 66) 0.0149086 ( 3655) 0.0147260 ( 2083) 0.0145286 ( 2090)-0.0145278 ( 476)-0.0144585 ( 592) 0.0144253 ( 595) 0.0141662 ( 509) 0.0138870 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357114267780 DEMax= 0.00D+00 State 1 2nd order lowering -0.402683678296E-09 norm 3.04D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000006170229079 Eigenvalues at current iteration: Root 1 : -99.150357117353580 Change is -0.000000003085802 DEMax= 3.09D-09 State 1 2nd order lowering -0.557257683943E-09 norm 3.07D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003613576503 Eigenvalues at current iteration: Root 1 : -99.150357118570060 Change is -0.000000001216478 DEMax= 1.22D-09 State 1 2nd order lowering -0.164256429829E-09 norm 1.72D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002089434069 Eigenvalues at current iteration: Root 1 : -99.150357118962090 Change is -0.000000000392035 DEMax= 3.92D-10 State 1 2nd order lowering -0.761152003165E-10 norm 1.19D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000002328459640 Eigenvalues at current iteration: Root 1 : -99.150357119212430 Change is -0.000000000250338 DEMax= 2.50D-10 State 1 2nd order lowering -0.632299778520E-10 norm 1.08D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000003158519025 Eigenvalues at current iteration: Root 1 : -99.150357119462510 Change is -0.000000000250083 DEMax= 2.50D-10 State 1 2nd order lowering -0.335982627526E-10 norm 7.72D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001158988904 Eigenvalues at current iteration: Root 1 : -99.150357119538800 Change is -0.000000000076284 DEMax= 7.63D-11 State 1 2nd order lowering -0.176497979766E-10 norm 5.76D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001228860660 Eigenvalues at current iteration: Root 1 : -99.150357119608740 Change is -0.000000000069946 DEMax= 6.99D-11 State 1 2nd order lowering -0.920511424943E-11 norm 4.07D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357119630770 Change is -0.000000000022027 DEMax= 2.20D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571196 Full Convergence on CI vector ITN= 38 MaxIt=*** E= -99.1503571196 DE=-3.32D-08 Acc= 1.00D-10 Lan= 9 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035712 ( 1)-0.9573957 ( 6) 0.1024035 ( 55) 0.1023853 ( 48)-0.0947095 ( 416)-0.0861656 ( 409) 0.0856727 ( 435) 0.0710674 ( 172)-0.0588787 ( 596)-0.0470581 ( 1276) 0.0465842 ( 3919) 0.0412497 ( 3926)-0.0411823 ( 473)-0.0395814 ( 437) 0.0386146 ( 3945) 0.0376105 ( 40)-0.0358308 ( 496) 0.0255659 ( 1954)-0.0246051 ( 465) 0.0239148 ( 3753)-0.0237897 ( 3661) 0.0231105 ( 190)-0.0210045 ( 4005) 0.0201608 ( 614)-0.0197319 ( 36) 0.0196889 ( 1294) 0.0196773 ( 10297) 0.0195828 ( 3) 0.0189039 ( 3602) 0.0183420 ( 4754) 0.0181392 ( 3603) 0.0180277 ( 3583) 0.0178332 ( 528) 0.0177439 ( 3775)-0.0175630 ( 6671)-0.0173926 ( 3752) 0.0169783 ( 3741) 0.0163987 ( 91) 0.0161507 ( 3828) 0.0160063 ( 1310) 0.0154352 ( 1326)-0.0150323 ( 630)-0.0149693 ( 66) 0.0149149 ( 3655) 0.0147269 ( 2083) 0.0145279 ( 2090)-0.0145272 ( 476)-0.0144594 ( 592) 0.0144230 ( 595) 0.0141669 ( 509) 0.0138832 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357139890270 DEMax= 0.00D+00 State 1 2nd order lowering -0.292028457398E-09 norm 2.60D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005729732447 Eigenvalues at current iteration: Root 1 : -99.150357142324910 Change is -0.000000002434632 DEMax= 2.43D-09 State 1 2nd order lowering -0.317522340889E-09 norm 2.39D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002672849340 Eigenvalues at current iteration: Root 1 : -99.150357143087750 Change is -0.000000000762839 DEMax= 7.63D-10 State 1 2nd order lowering -0.124715726390E-09 norm 1.44D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001428336378 Eigenvalues at current iteration: Root 1 : -99.150357143330600 Change is -0.000000000242849 DEMax= 2.43D-10 State 1 2nd order lowering -0.310684788558E-10 norm 8.01D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000002118557978 Eigenvalues at current iteration: Root 1 : -99.150357143486970 Change is -0.000000000156376 DEMax= 1.56D-10 State 1 2nd order lowering -0.508554030369E-10 norm 9.25D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000002538582756 Eigenvalues at current iteration: Root 1 : -99.150357143640020 Change is -0.000000000153051 DEMax= 1.53D-10 State 1 2nd order lowering -0.116756409796E-10 norm 4.74D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357143671020 Change is -0.000000000030994 DEMax= 3.10D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571437 Full Convergence on CI vector ITN= 39 MaxIt=*** E= -99.1503571437 DE=-2.40D-08 Acc= 1.00D-10 Lan= 7 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035714 ( 1)-0.9573990 ( 6) 0.1024057 ( 55) 0.1023882 ( 48)-0.0947115 ( 416)-0.0861565 ( 409) 0.0856640 ( 435) 0.0710526 ( 172)-0.0588807 ( 596)-0.0470552 ( 1276) 0.0465814 ( 3919) 0.0412480 ( 3926)-0.0411806 ( 473)-0.0395751 ( 437) 0.0386088 ( 3945) 0.0376098 ( 40)-0.0358307 ( 496) 0.0255633 ( 1954)-0.0246064 ( 465) 0.0239120 ( 3753)-0.0237885 ( 3661) 0.0231090 ( 190)-0.0210058 ( 4005) 0.0201612 ( 614)-0.0197309 ( 36) 0.0196865 ( 1294) 0.0196764 ( 10297) 0.0195813 ( 3) 0.0189023 ( 3602) 0.0183366 ( 4754) 0.0181389 ( 3603) 0.0180285 ( 3583) 0.0178312 ( 528) 0.0177391 ( 3775)-0.0175646 ( 6671)-0.0173921 ( 3752) 0.0169838 ( 3741) 0.0164006 ( 91) 0.0161505 ( 3828) 0.0160082 ( 1310) 0.0154330 ( 1326)-0.0150302 ( 630)-0.0149671 ( 66) 0.0149203 ( 3655) 0.0147272 ( 2083) 0.0145272 ( 2090)-0.0145265 ( 476)-0.0144602 ( 592) 0.0144208 ( 595) 0.0141675 ( 509) 0.0138802 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357158354910 DEMax= 0.00D+00 State 1 2nd order lowering -0.205147630731E-09 norm 2.17D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000004289576758 Eigenvalues at current iteration: Root 1 : -99.150357159851670 Change is -0.000000001496758 DEMax= 1.50D-09 State 1 2nd order lowering -0.328847913466E-09 norm 2.30D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002722217531 Eigenvalues at current iteration: Root 1 : -99.150357160516390 Change is -0.000000000664727 DEMax= 6.65D-10 State 1 2nd order lowering -0.952635734211E-10 norm 1.31D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001644282449 Eigenvalues at current iteration: Root 1 : -99.150357160747150 Change is -0.000000000230756 DEMax= 2.31D-10 State 1 2nd order lowering -0.393988227132E-10 norm 8.65D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001715044368 Eigenvalues at current iteration: Root 1 : -99.150357160881750 Change is -0.000000000134605 DEMax= 1.35D-10 State 1 2nd order lowering -0.329743590035E-10 norm 7.84D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000002324862374 Eigenvalues at current iteration: Root 1 : -99.150357161015360 Change is -0.000000000133610 DEMax= 1.34D-10 State 1 2nd order lowering -0.183731222482E-10 norm 5.68D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357161055580 Change is -0.000000000040217 DEMax= 4.02D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571611 Full Convergence on CI vector ITN= 40 MaxIt=*** E= -99.1503571611 DE=-1.74D-08 Acc= 1.00D-10 Lan= 7 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035716 ( 1)-0.9574019 ( 6) 0.1024078 ( 55) 0.1023910 ( 48)-0.0947135 ( 416)-0.0861482 ( 409) 0.0856561 ( 435) 0.0710391 ( 172)-0.0588828 ( 596)-0.0470528 ( 1276) 0.0465790 ( 3919) 0.0412467 ( 3926)-0.0411793 ( 473)-0.0395692 ( 437) 0.0386033 ( 3945) 0.0376093 ( 40)-0.0358307 ( 496) 0.0255608 ( 1954)-0.0246074 ( 465) 0.0239093 ( 3753)-0.0237876 ( 3661) 0.0231079 ( 190)-0.0210071 ( 4005) 0.0201615 ( 614)-0.0197299 ( 36) 0.0196842 ( 1294) 0.0196755 ( 10297) 0.0195803 ( 3) 0.0189007 ( 3602) 0.0183323 ( 4754) 0.0181388 ( 3603) 0.0180290 ( 3583) 0.0178296 ( 528) 0.0177349 ( 3775)-0.0175657 ( 6671)-0.0173916 ( 3752) 0.0169882 ( 3741) 0.0164021 ( 91) 0.0161502 ( 3828) 0.0160098 ( 1310) 0.0154309 ( 1326)-0.0150282 ( 630)-0.0149651 ( 66) 0.0149249 ( 3655) 0.0147276 ( 2083) 0.0145267 ( 2090)-0.0145260 ( 476)-0.0144607 ( 592) 0.0144191 ( 595) 0.0141680 ( 509) 0.0138775 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357171761440 DEMax= 0.00D+00 State 1 2nd order lowering -0.147655417018E-09 norm 1.84D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000003939029024 Eigenvalues at current iteration: Root 1 : -99.150357172895750 Change is -0.000000001134310 DEMax= 1.13D-09 State 1 2nd order lowering -0.221867329499E-09 norm 1.91D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002277200215 Eigenvalues at current iteration: Root 1 : -99.150357173349020 Change is -0.000000000453269 DEMax= 4.53D-10 State 1 2nd order lowering -0.616177014991E-10 norm 1.07D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001529041636 Eigenvalues at current iteration: Root 1 : -99.150357173518160 Change is -0.000000000169138 DEMax= 1.69D-10 State 1 2nd order lowering -0.349922500254E-10 norm 8.00D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001601262888 Eigenvalues at current iteration: Root 1 : -99.150357173629910 Change is -0.000000000111754 DEMax= 1.12D-10 State 1 2nd order lowering -0.228383207078E-10 norm 6.56D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000001653183892 Eigenvalues at current iteration: Root 1 : -99.150357173713970 Change is -0.000000000084057 DEMax= 8.41D-11 State 1 2nd order lowering -0.143487215703E-10 norm 5.04D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357173748320 Change is -0.000000000034348 DEMax= 3.43D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571737 Full Convergence on CI vector ITN= 41 MaxIt=*** E= -99.1503571737 DE=-1.27D-08 Acc= 1.00D-10 Lan= 7 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035717 ( 1) 0.9574045 ( 6)-0.1024098 ( 55)-0.1023935 ( 48) 0.0947152 ( 416) 0.0861409 ( 409)-0.0856492 ( 435)-0.0710273 ( 172) 0.0588846 ( 596) 0.0470508 ( 1276)-0.0465770 ( 3919)-0.0412455 ( 3926) 0.0411780 ( 473) 0.0395639 ( 437)-0.0385984 ( 3945)-0.0376090 ( 40) 0.0358306 ( 496)-0.0255586 ( 1954) 0.0246083 ( 465)-0.0239070 ( 3753) 0.0237868 ( 3661)-0.0231069 ( 190) 0.0210082 ( 4005)-0.0201618 ( 614) 0.0197291 ( 36)-0.0196822 ( 1294)-0.0196748 ( 10297)-0.0195796 ( 3)-0.0188994 ( 3602)-0.0183288 ( 4754)-0.0181386 ( 3603)-0.0180294 ( 3583)-0.0178282 ( 528)-0.0177315 ( 3775) 0.0175667 ( 6671) 0.0173913 ( 3752)-0.0169919 ( 3741)-0.0164035 ( 91)-0.0161500 ( 3828)-0.0160111 ( 1310)-0.0154291 ( 1326) 0.0150265 ( 630) 0.0149634 ( 66)-0.0149285 ( 3655)-0.0147280 ( 2083)-0.0145262 ( 2090) 0.0145256 ( 476) 0.0144612 ( 592)-0.0144176 ( 595)-0.0141685 ( 509)-0.0138754 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357181548020 DEMax= 0.00D+00 State 1 2nd order lowering -0.104390744040E-09 norm 1.55D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000003290580594 Eigenvalues at current iteration: Root 1 : -99.150357182328850 Change is -0.000000000780830 DEMax= 7.81D-10 State 1 2nd order lowering -0.180461998553E-09 norm 1.69D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002079520466 Eigenvalues at current iteration: Root 1 : -99.150357182682840 Change is -0.000000000353992 DEMax= 3.54D-10 State 1 2nd order lowering -0.430592544070E-10 norm 8.98D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001242914519 Eigenvalues at current iteration: Root 1 : -99.150357182798130 Change is -0.000000000115293 DEMax= 1.15D-10 State 1 2nd order lowering -0.275027631686E-10 norm 7.07D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001546151787 Eigenvalues at current iteration: Root 1 : -99.150357182891240 Change is -0.000000000093110 DEMax= 9.31D-11 State 1 2nd order lowering -0.157180119412E-10 norm 5.47D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000001225565218 Eigenvalues at current iteration: Root 1 : -99.150357182944700 Change is -0.000000000053461 DEMax= 5.35D-11 State 1 2nd order lowering -0.112219907239E-10 norm 4.45D-07 Iteration 7 internal iteration 7 dimension is 7 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357182974460 Change is -0.000000000029758 DEMax= 2.98D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571830 Full Convergence on CI vector ITN= 42 MaxIt=*** E= -99.1503571830 DE=-9.23D-09 Acc= 1.00D-10 Lan= 7 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035718 ( 1)-0.9574067 ( 6) 0.1024114 ( 55) 0.1023957 ( 48)-0.0947168 ( 416)-0.0861346 ( 409) 0.0856432 ( 435) 0.0710171 ( 172)-0.0588862 ( 596)-0.0470491 ( 1276) 0.0465753 ( 3919) 0.0412445 ( 3926)-0.0411770 ( 473)-0.0395593 ( 437) 0.0385940 ( 3945) 0.0376087 ( 40)-0.0358306 ( 496) 0.0255568 ( 1954)-0.0246090 ( 465) 0.0239049 ( 3753)-0.0237860 ( 3661) 0.0231060 ( 190)-0.0210092 ( 4005) 0.0201621 ( 614)-0.0197284 ( 36) 0.0196805 ( 1294) 0.0196741 ( 10297) 0.0195790 ( 3) 0.0188982 ( 3602) 0.0183258 ( 4754) 0.0181385 ( 3603) 0.0180297 ( 3583) 0.0178271 ( 528) 0.0177287 ( 3775)-0.0175676 ( 6671)-0.0173910 ( 3752) 0.0169950 ( 3741) 0.0164047 ( 91) 0.0161498 ( 3828) 0.0160123 ( 1310) 0.0154276 ( 1326)-0.0150250 ( 630)-0.0149619 ( 66) 0.0149315 ( 3655) 0.0147284 ( 2083) 0.0145258 ( 2090)-0.0145252 ( 476)-0.0144615 ( 592) 0.0144163 ( 595) 0.0141689 ( 509) 0.0138737 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357188645120 DEMax= 0.00D+00 State 1 2nd order lowering -0.733207823803E-10 norm 1.30D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000003030595436 Eigenvalues at current iteration: Root 1 : -99.150357189238350 Change is -0.000000000593232 DEMax= 5.93D-10 State 1 2nd order lowering -0.117038226357E-09 norm 1.37D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001664016658 Eigenvalues at current iteration: Root 1 : -99.150357189469390 Change is -0.000000000231040 DEMax= 2.31D-10 State 1 2nd order lowering -0.259651031544E-10 norm 7.07D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001074480044 Eigenvalues at current iteration: Root 1 : -99.150357189546550 Change is -0.000000000077165 DEMax= 7.72D-11 State 1 2nd order lowering -0.204076331427E-10 norm 6.00D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001323122146 Eigenvalues at current iteration: Root 1 : -99.150357189611700 Change is -0.000000000065143 DEMax= 6.51D-11 State 1 2nd order lowering -0.101833356698E-10 norm 4.42D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357189646900 Change is -0.000000000035200 DEMax= 3.52D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571896 Full Convergence on CI vector ITN= 43 MaxIt=*** E= -99.1503571896 DE=-6.67D-09 Acc= 1.00D-10 Lan= 6 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035719 ( 1)-0.9574085 ( 6) 0.1024127 ( 55) 0.1023974 ( 48)-0.0947180 ( 416)-0.0861297 ( 409) 0.0856384 ( 435) 0.0710090 ( 172)-0.0588874 ( 596)-0.0470476 ( 1276) 0.0465739 ( 3919) 0.0412436 ( 3926)-0.0411761 ( 473)-0.0395558 ( 437) 0.0385908 ( 3945) 0.0376084 ( 40)-0.0358306 ( 496) 0.0255553 ( 1954)-0.0246096 ( 465) 0.0239034 ( 3753)-0.0237854 ( 3661) 0.0231053 ( 190)-0.0210099 ( 4005) 0.0201623 ( 614)-0.0197279 ( 36) 0.0196792 ( 1294) 0.0196736 ( 10297) 0.0195783 ( 3) 0.0188973 ( 3602) 0.0183232 ( 4754) 0.0181384 ( 3603) 0.0180301 ( 3583) 0.0178261 ( 528) 0.0177263 ( 3775)-0.0175684 ( 6671)-0.0173907 ( 3752) 0.0169976 ( 3741) 0.0164057 ( 91) 0.0161497 ( 3828) 0.0160133 ( 1310) 0.0154264 ( 1326)-0.0150238 ( 630)-0.0149607 ( 66) 0.0149341 ( 3655) 0.0147286 ( 2083) 0.0145255 ( 2090)-0.0145249 ( 476)-0.0144617 ( 592) 0.0144152 ( 595) 0.0141693 ( 509) 0.0138722 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357193740750 DEMax= 0.00D+00 State 1 2nd order lowering -0.562765115812E-10 norm 1.12D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001988620950 Eigenvalues at current iteration: Root 1 : -99.150357194068060 Change is -0.000000000327319 DEMax= 3.27D-10 State 1 2nd order lowering -0.110279663392E-09 norm 1.31D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002068968017 Eigenvalues at current iteration: Root 1 : -99.150357194314180 Change is -0.000000000246118 DEMax= 2.46D-10 State 1 2nd order lowering -0.296148916417E-10 norm 7.59D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001378190840 Eigenvalues at current iteration: Root 1 : -99.150357194411640 Change is -0.000000000097458 DEMax= 9.75D-11 State 1 2nd order lowering -0.168395666363E-10 norm 5.46D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357194452580 Change is -0.000000000040941 DEMax= 4.09D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571945 Full Convergence on CI vector ITN= 44 MaxIt=*** E= -99.1503571945 DE=-4.81D-09 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035719 ( 1) 0.9574099 ( 6)-0.1024137 ( 55)-0.1023986 ( 48) 0.0947189 ( 416) 0.0861258 ( 409)-0.0856347 ( 435)-0.0710027 ( 172) 0.0588883 ( 596) 0.0470464 ( 1276)-0.0465726 ( 3919)-0.0412429 ( 3926) 0.0411754 ( 473) 0.0395532 ( 437)-0.0385883 ( 3945)-0.0376080 ( 40) 0.0358306 ( 496)-0.0255541 ( 1954) 0.0246102 ( 465)-0.0239021 ( 3753) 0.0237850 ( 3661)-0.0231047 ( 190) 0.0210105 ( 4005)-0.0201623 ( 614) 0.0197274 ( 36)-0.0196782 ( 1294)-0.0196732 ( 10297)-0.0195777 ( 3)-0.0188966 ( 3602)-0.0183211 ( 4754)-0.0181382 ( 3603)-0.0180303 ( 3583)-0.0178252 ( 528)-0.0177240 ( 3775) 0.0175691 ( 6671) 0.0173904 ( 3752)-0.0169998 ( 3741)-0.0164064 ( 91)-0.0161495 ( 3828)-0.0160141 ( 1310)-0.0154255 ( 1326) 0.0150229 ( 630) 0.0149598 ( 66)-0.0149364 ( 3655)-0.0147287 ( 2083)-0.0145252 ( 2090) 0.0145246 ( 476) 0.0144619 ( 592)-0.0144143 ( 595)-0.0141696 ( 509)-0.0138708 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357197366940 DEMax= 0.00D+00 State 1 2nd order lowering -0.487410412502E-10 norm 1.03D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001475912896 Eigenvalues at current iteration: Root 1 : -99.150357197579950 Change is -0.000000000213007 DEMax= 2.13D-10 State 1 2nd order lowering -0.674363449905E-10 norm 1.07D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002282813747 Eigenvalues at current iteration: Root 1 : -99.150357197787260 Change is -0.000000000207308 DEMax= 2.07D-10 State 1 2nd order lowering -0.520208349929E-10 norm 9.62D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002361205383 Eigenvalues at current iteration: Root 1 : -99.150357197950470 Change is -0.000000000163212 DEMax= 1.63D-10 State 1 2nd order lowering -0.118554755708E-10 norm 4.59D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357197973850 Change is -0.000000000023377 DEMax= 2.34D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503571980 Full Convergence on CI vector ITN= 45 MaxIt=*** E= -99.1503571980 DE=-3.52D-09 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1)-0.9574113 ( 6) 0.1024148 ( 55) 0.1024000 ( 48)-0.0947199 ( 416)-0.0861218 ( 409) 0.0856309 ( 435) 0.0709961 ( 172)-0.0588892 ( 596)-0.0470451 ( 1276) 0.0465714 ( 3919) 0.0412422 ( 3926)-0.0411747 ( 473)-0.0395504 ( 437) 0.0385857 ( 3945) 0.0376077 ( 40)-0.0358307 ( 496) 0.0255530 ( 1954)-0.0246106 ( 465) 0.0239009 ( 3753)-0.0237845 ( 3661) 0.0231041 ( 190)-0.0210111 ( 4005) 0.0201625 ( 614)-0.0197270 ( 36) 0.0196772 ( 1294) 0.0196728 ( 10297) 0.0195771 ( 3) 0.0188959 ( 3602) 0.0183191 ( 4754) 0.0181382 ( 3603) 0.0180306 ( 3583) 0.0178244 ( 528) 0.0177224 ( 3775)-0.0175696 ( 6671)-0.0173902 ( 3752) 0.0170018 ( 3741) 0.0164072 ( 91) 0.0161494 ( 3828) 0.0160149 ( 1310) 0.0154244 ( 1326)-0.0150219 ( 630)-0.0149588 ( 66) 0.0149381 ( 3655) 0.0147288 ( 2083) 0.0145249 ( 2090)-0.0145243 ( 476)-0.0144621 ( 592) 0.0144135 ( 595) 0.0141699 ( 509) 0.0138698 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357200172050 DEMax= 0.00D+00 State 1 2nd order lowering -0.294930541607E-10 norm 8.06D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001390702546 Eigenvalues at current iteration: Root 1 : -99.150357200314400 Change is -0.000000000142350 DEMax= 1.42D-10 State 1 2nd order lowering -0.536390354211E-10 norm 9.38D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002301589222 Eigenvalues at current iteration: Root 1 : -99.150357200478140 Change is -0.000000000163737 DEMax= 1.64D-10 State 1 2nd order lowering -0.328557665882E-10 norm 7.72D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001759975029 Eigenvalues at current iteration: Root 1 : -99.150357200575100 Change is -0.000000000096961 DEMax= 9.70D-11 State 1 2nd order lowering -0.828425100709E-11 norm 3.86D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357200592170 Change is -0.000000000017067 DEMax= 1.71D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572006 Full Convergence on CI vector ITN= 46 MaxIt=*** E= -99.1503572006 DE=-2.62D-09 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1) 0.9574125 ( 6)-0.1024158 ( 55)-0.1024013 ( 48) 0.0947209 ( 416) 0.0861182 ( 409)-0.0856274 ( 435)-0.0709902 ( 172) 0.0588902 ( 596) 0.0470441 ( 1276)-0.0465704 ( 3919)-0.0412417 ( 3926) 0.0411742 ( 473) 0.0395477 ( 437)-0.0385833 ( 3945)-0.0376077 ( 40) 0.0358307 ( 496)-0.0255519 ( 1954) 0.0246110 ( 465)-0.0238997 ( 3753) 0.0237841 ( 3661)-0.0231036 ( 190) 0.0210117 ( 4005)-0.0201627 ( 614) 0.0197266 ( 36)-0.0196762 ( 1294)-0.0196724 ( 10297)-0.0195769 ( 3)-0.0188952 ( 3602)-0.0183176 ( 4754)-0.0181381 ( 3603)-0.0180308 ( 3583)-0.0178238 ( 528)-0.0177212 ( 3775) 0.0175701 ( 6671) 0.0173901 ( 3752)-0.0170034 ( 3741)-0.0164079 ( 91)-0.0161493 ( 3828)-0.0160155 ( 1310)-0.0154236 ( 1326) 0.0150211 ( 630) 0.0149580 ( 66)-0.0149395 ( 3655)-0.0147290 ( 2083)-0.0145247 ( 2090) 0.0145241 ( 476) 0.0144621 ( 592)-0.0144127 ( 595)-0.0141701 ( 509)-0.0138690 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357202197410 DEMax= 0.00D+00 State 1 2nd order lowering -0.215657897822E-10 norm 6.87D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001095507614 Eigenvalues at current iteration: Root 1 : -99.150357202295850 Change is -0.000000000098439 DEMax= 9.84D-11 State 1 2nd order lowering -0.352819937381E-10 norm 7.68D-07 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001849780584 Eigenvalues at current iteration: Root 1 : -99.150357202407060 Change is -0.000000000111214 DEMax= 1.11D-10 State 1 2nd order lowering -0.244682557791E-10 norm 6.64D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001593451211 Eigenvalues at current iteration: Root 1 : -99.150357202481420 Change is -0.000000000074351 DEMax= 7.44D-11 State 1 2nd order lowering -0.613210484731E-11 norm 3.30D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357202493650 Change is -0.000000000012236 DEMax= 1.22D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572025 Full Convergence on CI vector ITN= 47 MaxIt=*** E= -99.1503572025 DE=-1.90D-09 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1)-0.9574136 ( 6) 0.1024166 ( 55) 0.1024024 ( 48)-0.0947216 ( 416)-0.0861151 ( 409) 0.0856245 ( 435) 0.0709853 ( 172)-0.0588910 ( 596)-0.0470433 ( 1276) 0.0465696 ( 3919) 0.0412412 ( 3926)-0.0411737 ( 473)-0.0395455 ( 437) 0.0385812 ( 3945) 0.0376076 ( 40)-0.0358307 ( 496) 0.0255510 ( 1954)-0.0246113 ( 465) 0.0238987 ( 3753)-0.0237837 ( 3661) 0.0231032 ( 190)-0.0210122 ( 4005) 0.0201629 ( 614)-0.0197262 ( 36) 0.0196753 ( 1294) 0.0196721 ( 10297) 0.0195766 ( 3) 0.0188946 ( 3602) 0.0183164 ( 4754) 0.0181380 ( 3603) 0.0180309 ( 3583) 0.0178233 ( 528) 0.0177202 ( 3775)-0.0175705 ( 6671)-0.0173899 ( 3752) 0.0170046 ( 3741) 0.0164085 ( 91) 0.0161492 ( 3828) 0.0160161 ( 1310) 0.0154228 ( 1326)-0.0150204 ( 630)-0.0149573 ( 66) 0.0149406 ( 3655) 0.0147292 ( 2083) 0.0145245 ( 2090)-0.0145240 ( 476)-0.0144622 ( 592) 0.0144121 ( 595) 0.0141703 ( 509) 0.0138685 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357203651980 DEMax= 0.00D+00 State 1 2nd order lowering -0.150902083379E-10 norm 5.75D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357203721670 Change is -0.000000000069690 DEMax= 6.97D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572037 Full Convergence on CI vector ITN= 48 MaxIt=*** E= -99.1503572037 DE=-1.23D-09 Acc= 1.00D-10 Lan= 2 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1) 0.9574138 ( 6)-0.1024168 ( 55)-0.1024026 ( 48) 0.0947218 ( 416) 0.0861145 ( 409)-0.0856240 ( 435)-0.0709843 ( 172) 0.0588911 ( 596) 0.0470432 ( 1276)-0.0465695 ( 3919)-0.0412411 ( 3926) 0.0411736 ( 473) 0.0395450 ( 437)-0.0385808 ( 3945)-0.0376075 ( 40) 0.0358307 ( 496)-0.0255508 ( 1954) 0.0246114 ( 465)-0.0238985 ( 3753) 0.0237837 ( 3661)-0.0231031 ( 190) 0.0210122 ( 4005)-0.0201629 ( 614) 0.0197262 ( 36)-0.0196752 ( 1294)-0.0196721 ( 10297)-0.0195766 ( 3)-0.0188945 ( 3602)-0.0183161 ( 4754)-0.0181380 ( 3603)-0.0180310 ( 3583)-0.0178231 ( 528)-0.0177199 ( 3775) 0.0175706 ( 6671) 0.0173899 ( 3752)-0.0170049 ( 3741)-0.0164086 ( 91)-0.0161492 ( 3828)-0.0160162 ( 1310)-0.0154227 ( 1326) 0.0150202 ( 630) 0.0149571 ( 66)-0.0149409 ( 3655)-0.0147293 ( 2083)-0.0145245 ( 2090) 0.0145239 ( 476) 0.0144622 ( 592)-0.0144120 ( 595)-0.0141703 ( 509)-0.0138683 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357204254460 DEMax= 0.00D+00 State 1 2nd order lowering -0.427777340472E-10 norm 9.19D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357204357750 Change is -0.000000000103284 DEMax= 1.03D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572044 Full Convergence on CI vector ITN= 49 MaxIt=*** E= -99.1503572044 DE=-6.36D-10 Acc= 1.00D-10 Lan= 2 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1)-0.9574140 ( 6) 0.1024169 ( 55) 0.1024027 ( 48)-0.0947219 ( 416)-0.0861141 ( 409) 0.0856235 ( 435) 0.0709836 ( 172)-0.0588912 ( 596)-0.0470430 ( 1276) 0.0465693 ( 3919) 0.0412410 ( 3926)-0.0411735 ( 473)-0.0395448 ( 437) 0.0385805 ( 3945) 0.0376074 ( 40)-0.0358307 ( 496) 0.0255506 ( 1954)-0.0246115 ( 465) 0.0238984 ( 3753)-0.0237836 ( 3661) 0.0231030 ( 190)-0.0210123 ( 4005) 0.0201629 ( 614)-0.0197261 ( 36) 0.0196751 ( 1294) 0.0196720 ( 10297) 0.0195764 ( 3) 0.0188945 ( 3602) 0.0183159 ( 4754) 0.0181380 ( 3603) 0.0180310 ( 3583) 0.0178230 ( 528) 0.0177198 ( 3775)-0.0175707 ( 6671)-0.0173899 ( 3752) 0.0170052 ( 3741) 0.0164087 ( 91) 0.0161492 ( 3828) 0.0160163 ( 1310) 0.0154226 ( 1326)-0.0150201 ( 630)-0.0149570 ( 66) 0.0149411 ( 3655) 0.0147292 ( 2083) 0.0145244 ( 2090)-0.0145239 ( 476)-0.0144622 ( 592) 0.0144119 ( 595) 0.0141704 ( 509) 0.0138682 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357204508880 DEMax= 0.00D+00 State 1 2nd order lowering -0.729660195642E-10 norm 1.20D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357204683200 Change is -0.000000000174325 DEMax= 1.74D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572047 Full Convergence on CI vector ITN= 50 MaxIt=*** E= -99.1503572047 DE=-3.25D-10 Acc= 1.00D-10 Lan= 2 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1) 0.9574142 ( 6)-0.1024170 ( 55)-0.1024029 ( 48) 0.0947220 ( 416) 0.0861136 ( 409)-0.0856230 ( 435)-0.0709827 ( 172) 0.0588913 ( 596) 0.0470428 ( 1276)-0.0465691 ( 3919)-0.0412409 ( 3926) 0.0411733 ( 473) 0.0395445 ( 437)-0.0385802 ( 3945)-0.0376073 ( 40) 0.0358307 ( 496)-0.0255505 ( 1954) 0.0246116 ( 465)-0.0238982 ( 3753) 0.0237835 ( 3661)-0.0231029 ( 190) 0.0210124 ( 4005)-0.0201629 ( 614) 0.0197261 ( 36)-0.0196750 ( 1294)-0.0196719 ( 10297)-0.0195763 ( 3)-0.0188944 ( 3602)-0.0183156 ( 4754)-0.0181380 ( 3603)-0.0180310 ( 3583)-0.0178229 ( 528)-0.0177196 ( 3775) 0.0175709 ( 6671) 0.0173898 ( 3752)-0.0170054 ( 3741)-0.0164088 ( 91)-0.0161492 ( 3828)-0.0160165 ( 1310)-0.0154224 ( 1326) 0.0150200 ( 630) 0.0149569 ( 66)-0.0149413 ( 3655)-0.0147292 ( 2083)-0.0145244 ( 2090) 0.0145238 ( 476) 0.0144621 ( 592)-0.0144117 ( 595)-0.0141705 ( 509)-0.0138681 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357204603840 DEMax= 0.00D+00 State 1 2nd order lowering -0.110179512313E-09 norm 1.45D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357204835500 Change is -0.000000000231665 DEMax= 2.32D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572048 Full Convergence on CI vector ITN= 51 MaxIt=*** E= -99.1503572048 DE=-1.52D-10 Acc= 1.00D-10 Lan= 2 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035720 ( 1)-0.9574144 ( 6) 0.1024172 ( 55) 0.1024031 ( 48)-0.0947222 ( 416)-0.0861130 ( 409) 0.0856225 ( 435) 0.0709817 ( 172)-0.0588914 ( 596)-0.0470425 ( 1276) 0.0465688 ( 3919) 0.0412407 ( 3926)-0.0411732 ( 473)-0.0395441 ( 437) 0.0385799 ( 3945) 0.0376072 ( 40)-0.0358308 ( 496) 0.0255503 ( 1954)-0.0246118 ( 465) 0.0238980 ( 3753)-0.0237834 ( 3661) 0.0231028 ( 190)-0.0210125 ( 4005) 0.0201628 ( 614)-0.0197260 ( 36) 0.0196749 ( 1294) 0.0196719 ( 10297) 0.0195761 ( 3) 0.0188944 ( 3602) 0.0183153 ( 4754) 0.0181380 ( 3603) 0.0180311 ( 3583) 0.0178227 ( 528) 0.0177196 ( 3775)-0.0175711 ( 6671)-0.0173898 ( 3752) 0.0170057 ( 3741) 0.0164090 ( 91) 0.0161491 ( 3828) 0.0160166 ( 1310) 0.0154223 ( 1326)-0.0150198 ( 630)-0.0149568 ( 66) 0.0149414 ( 3655) 0.0147292 ( 2083) 0.0145243 ( 2090)-0.0145238 ( 476)-0.0144621 ( 592) 0.0144115 ( 595) 0.0141706 ( 509) 0.0138681 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357204597630 DEMax= 0.00D+00 State 1 2nd order lowering -0.132437058907E-09 norm 1.60D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001116285249 Eigenvalues at current iteration: Root 1 : -99.150357204885240 Change is -0.000000000287613 DEMax= 2.88D-10 State 1 2nd order lowering -0.133428519857E-09 norm 1.54D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000007309237563 Eigenvalues at current iteration: Root 1 : -99.150357205878290 Change is -0.000000000993055 DEMax= 9.93D-10 State 1 2nd order lowering -0.446234761265E-10 norm 8.82D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357205956710 Change is -0.000000000078415 DEMax= 7.84D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572060 Full Convergence on CI vector ITN= 52 MaxIt=*** E= -99.1503572060 DE=-1.12D-09 Acc= 1.00D-10 Lan= 4 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035721 ( 1) 0.9574162 ( 6)-0.1024190 ( 55)-0.1024050 ( 48) 0.0947238 ( 416) 0.0861077 ( 409)-0.0856174 ( 435)-0.0709725 ( 172) 0.0588927 ( 596) 0.0470403 ( 1276)-0.0465667 ( 3919)-0.0412395 ( 3926) 0.0411720 ( 473) 0.0395410 ( 437)-0.0385771 ( 3945)-0.0376062 ( 40) 0.0358311 ( 496)-0.0255485 ( 1954) 0.0246129 ( 465)-0.0238962 ( 3753) 0.0237823 ( 3661)-0.0231017 ( 190) 0.0210134 ( 4005)-0.0201629 ( 614) 0.0197254 ( 36)-0.0196741 ( 1294)-0.0196713 ( 10297)-0.0195746 ( 3)-0.0188939 ( 3602)-0.0183130 ( 4754)-0.0181379 ( 3603)-0.0180316 ( 3583)-0.0178211 ( 528)-0.0177192 ( 3775) 0.0175726 ( 6671) 0.0173896 ( 3752)-0.0170081 ( 3741)-0.0164105 ( 91)-0.0161490 ( 3828)-0.0160182 ( 1310)-0.0154209 ( 1326) 0.0150185 ( 630) 0.0149554 ( 66)-0.0149425 ( 3655)-0.0147287 ( 2083)-0.0145240 ( 2090) 0.0145234 ( 476) 0.0144617 ( 592)-0.0144100 ( 595)-0.0141713 ( 509)-0.0138680 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357206284100 DEMax= 0.00D+00 State 1 2nd order lowering -0.252820548351E-10 norm 7.25D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357206363280 Change is -0.000000000079183 DEMax= 7.92D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572064 Full Convergence on CI vector ITN= 53 MaxIt=*** E= -99.1503572064 DE=-4.07D-10 Acc= 1.00D-10 Lan= 2 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035721 ( 1)-0.9574163 ( 6) 0.1024191 ( 55) 0.1024052 ( 48)-0.0947240 ( 416)-0.0861073 ( 409) 0.0856171 ( 435) 0.0709719 ( 172)-0.0588929 ( 596)-0.0470403 ( 1276) 0.0465666 ( 3919) 0.0412396 ( 3926)-0.0411720 ( 473)-0.0395407 ( 437) 0.0385768 ( 3945) 0.0376064 ( 40)-0.0358311 ( 496) 0.0255484 ( 1954)-0.0246127 ( 465) 0.0238960 ( 3753)-0.0237824 ( 3661) 0.0231017 ( 190)-0.0210135 ( 4005) 0.0201631 ( 614)-0.0197254 ( 36) 0.0196739 ( 1294) 0.0196713 ( 10297) 0.0195748 ( 3) 0.0188938 ( 3602) 0.0183130 ( 4754) 0.0181379 ( 3603) 0.0180316 ( 3583) 0.0178212 ( 528) 0.0177191 ( 3775)-0.0175725 ( 6671)-0.0173896 ( 3752) 0.0170080 ( 3741) 0.0164105 ( 91) 0.0161490 ( 3828) 0.0160182 ( 1310) 0.0154208 ( 1326)-0.0150184 ( 630)-0.0149553 ( 66) 0.0149425 ( 3655) 0.0147287 ( 2083) 0.0145239 ( 2090)-0.0145234 ( 476)-0.0144616 ( 592) 0.0144100 ( 595) 0.0141712 ( 509) 0.0138678 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357206420440 DEMax= 0.00D+00 State 1 2nd order lowering -0.420789497538E-10 norm 8.70D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357206494680 Change is -0.000000000074238 DEMax= 7.42D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572065 Full Convergence on CI vector ITN= 54 MaxIt=*** E= -99.1503572065 DE=-1.31D-10 Acc= 1.00D-10 Lan= 2 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035721 ( 1) 0.9574164 ( 6)-0.1024192 ( 55)-0.1024053 ( 48) 0.0947241 ( 416) 0.0861071 ( 409)-0.0856168 ( 435)-0.0709715 ( 172) 0.0588930 ( 596) 0.0470402 ( 1276)-0.0465666 ( 3919)-0.0412396 ( 3926) 0.0411720 ( 473) 0.0395405 ( 437)-0.0385766 ( 3945)-0.0376064 ( 40) 0.0358311 ( 496)-0.0255483 ( 1954) 0.0246126 ( 465)-0.0238959 ( 3753) 0.0237824 ( 3661)-0.0231017 ( 190) 0.0210136 ( 4005)-0.0201631 ( 614) 0.0197254 ( 36)-0.0196738 ( 1294)-0.0196713 ( 10297)-0.0195748 ( 3)-0.0188937 ( 3602)-0.0183129 ( 4754)-0.0181379 ( 3603)-0.0180316 ( 3583)-0.0178212 ( 528)-0.0177190 ( 3775) 0.0175724 ( 6671) 0.0173896 ( 3752)-0.0170080 ( 3741)-0.0164105 ( 91)-0.0161490 ( 3828)-0.0160182 ( 1310)-0.0154207 ( 1326) 0.0150183 ( 630) 0.0149552 ( 66)-0.0149426 ( 3655)-0.0147288 ( 2083)-0.0145239 ( 2090) 0.0145234 ( 476) 0.0144616 ( 592)-0.0144101 ( 595)-0.0141712 ( 509)-0.0138678 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357206488680 DEMax= 0.00D+00 State 1 2nd order lowering -0.277784148564E-10 norm 7.52D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357206566950 Change is -0.000000000078273 DEMax= 7.83D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572066 Full Convergence on CI vector ITN= 55 MaxIt=*** E= -99.1503572066 DE=-7.23D-11 Acc= 1.00D-10 Lan= 2 ... Do an extra-iteration for final printing. In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -99.15035721 ( 1)-0.9574165 ( 6) 0.1024194 ( 55) 0.1024055 ( 48)-0.0947242 ( 416)-0.0861067 ( 409) 0.0856164 ( 435) 0.0709708 ( 172)-0.0588931 ( 596)-0.0470401 ( 1276) 0.0465665 ( 3919) 0.0412396 ( 3926)-0.0411720 ( 473)-0.0395402 ( 437) 0.0385763 ( 3945) 0.0376065 ( 40)-0.0358311 ( 496) 0.0255482 ( 1954)-0.0246126 ( 465) 0.0238958 ( 3753)-0.0237824 ( 3661) 0.0231017 ( 190)-0.0210137 ( 4005) 0.0201632 ( 614)-0.0197253 ( 36) 0.0196737 ( 1294) 0.0196713 ( 10297) 0.0195749 ( 3) 0.0188936 ( 3602) 0.0183128 ( 4754) 0.0181379 ( 3603) 0.0180317 ( 3583) 0.0178211 ( 528) 0.0177189 ( 3775)-0.0175723 ( 6671)-0.0173896 ( 3752) 0.0170081 ( 3741) 0.0164106 ( 91) 0.0161489 ( 3828) 0.0160183 ( 1310) 0.0154206 ( 1326)-0.0150182 ( 630)-0.0149551 ( 66) 0.0149426 ( 3655) 0.0147288 ( 2083) 0.0145239 ( 2090)-0.0145234 ( 476)-0.0144616 ( 592) 0.0144101 ( 595) 0.0141712 ( 509) 0.0138676 ( Davidson Disk Diagonalization is being used: MVecIn= 1 MSekIn= 1 NVConv= 1 NVConT= 0 MConv= 1 WhenSc= 0 IFact= 1 FinIt=F NRoot= 1 Conv= 0.00D+00 ConvT= 0.00D+00 MaxItI= 0 Dim= 427350 Max sub= 200 Iteration 1 internal iteration 1 dimension is 1 Eigenvalues at current iteration: Root 1 : -99.150357206566450 DEMax= 0.00D+00 State 1 2nd order lowering -0.416999894943E-10 norm 8.59D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -99.150357206636810 Change is -0.000000000070358 DEMax= 7.04D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -99.1503572066 Full Convergence on CI vector ( 1) Final Eigenvalue -99.15035721 ( 1) 0.9574166 ( 6)-0.1024195 ( 55)-0.1024056 ( 48) 0.0947243 ( 416) 0.0861064 ( 409)-0.0856162 ( 435)-0.0709704 ( 172) 0.0588932 ( 596) 0.0470400 ( 1276)-0.0465664 ( 3919)-0.0412396 ( 3926) 0.0411720 ( 473) 0.0395400 ( 437)-0.0385761 ( 3945)-0.0376066 ( 40) 0.0358312 ( 496)-0.0255482 ( 1954) 0.0246126 ( 465)-0.0238957 ( 3753) 0.0237824 ( 3661)-0.0231017 ( 190) 0.0210137 ( 4005)-0.0201633 ( 614) 0.0197253 ( 36)-0.0196736 ( 1294)-0.0196712 ( 10297)-0.0195749 ( 3)-0.0188936 ( 3602)-0.0183127 ( 4754)-0.0181379 ( 3603)-0.0180317 ( 3583)-0.0178211 ( 528)-0.0177189 ( 3775) 0.0175723 ( 6671) 0.0173896 ( 3752)-0.0170082 ( 3741)-0.0164106 ( 91)-0.0161489 ( 3828)-0.0160183 ( 1310)-0.0154205 ( 1326) 0.0150182 ( 630) 0.0149551 ( 66)-0.0149427 ( 3655)-0.0147288 ( 2083)-0.0145239 ( 2090) 0.0145234 ( 476) 0.0144615 ( 592)-0.0144101 ( 595)-0.0141712 ( 509)-0.0138676 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.199997D+01 2 -0.797050D-05 0.199997D+01 3 -0.533545D-10 0.121806D-08 0.198560D+01 4 0.105687D-07 0.109236D-07 0.470670D-06 0.195362D+01 5 0.834215D-24 -0.174187D-23 -0.167295D-23 0.571316D-22 0.194095D+01 6 -0.947737D-22 -0.169273D-20 -0.750950D-20 0.100304D-19 -0.335320D-22 7 0.596361D-07 -0.947114D-07 0.235919D-05 0.104759D-04 0.116675D-20 8 0.360180D-20 0.538144D-20 0.739444D-19 0.196441D-18 -0.132379D-21 9 -0.939059D-24 -0.362342D-23 0.153259D-22 0.108111D-21 -0.380066D-05 10 0.196692D-07 -0.274161D-07 0.320378D-06 0.255405D-05 0.248871D-21 11 -0.851844D-08 0.302365D-08 -0.208234D-06 -0.190791D-05 -0.265826D-21 12 -0.168852D-23 -0.839775D-24 0.288944D-22 -0.198493D-22 -0.211662D-06 6 7 8 9 10 6 0.194445D+01 7 0.548537D-18 0.426477D-01 8 -0.388141D-05 -0.394424D-19 0.563831D-01 9 0.414498D-21 -0.719355D-22 0.252405D-22 0.580515D-01 10 0.131190D-18 -0.323276D-06 -0.216577D-19 -0.317490D-22 0.392720D-02 11 -0.129241D-18 0.530117D-06 0.417276D-20 0.135691D-22 0.379850D-07 12 0.654330D-22 0.158830D-22 0.526679D-23 -0.131209D-06 0.231147D-20 11 12 11 0.108206D-01 12 0.219886D-23 0.360827D-02 MCSCF converged. Leave Link 510 at Sat Jun 5 15:01:12 2021, MaxMem= 1610612736 cpu: 7882.8 elap: 1326.8 (Enter /Applications/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=3. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (?A) (SG) (?B) (?B) (SG) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (SG) (?B) (?B) (?A) (?B) (?B) (?A) (?A) (?A) (?B) (?B) (?A) (SG) (?A) (?A) (?B) (?B) (?A) The electronic state is 1-SG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.99997 1.99996 1.98560 1.95362 1.94445 1 1 B 1S 0.75417 0.64597 0.08838 -0.20530 0.00000 2 2S -0.01255 -0.01048 0.20384 -0.59741 0.00000 3 3S 0.05199 0.03275 -0.11922 0.09992 -0.00000 4 4S -0.00580 -0.00466 0.00475 0.01178 -0.00000 5 5PX 0.00000 -0.00000 -0.00000 0.00000 0.00000 6 5PY -0.00000 -0.00000 0.00000 0.00000 -0.37610 7 5PZ -0.00669 -0.00910 -0.18140 0.25307 -0.00000 8 6PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 9 6PY -0.00000 -0.00000 0.00000 0.00000 0.04922 10 6PZ 0.01380 0.00211 -0.04462 0.08083 -0.00000 11 7D 0 0.00072 0.00337 0.03237 -0.03931 0.00000 12 7D+1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 13 7D-1 0.00000 0.00000 -0.00000 -0.00000 0.04843 14 7D+2 0.00000 -0.00000 -0.00036 -0.00050 -0.00000 15 7D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 16 8D 0 0.00243 -0.00208 -0.00928 0.01573 -0.00000 17 8D+1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 18 8D-1 -0.00000 0.00000 0.00000 0.00000 -0.00095 19 8D+2 0.00000 -0.00000 -0.00009 -0.00018 -0.00000 20 8D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 21 2 O 1S -0.64759 0.75409 0.29128 0.04858 0.00000 22 2S 0.01698 -0.02174 0.62147 0.12239 0.00000 23 3S -0.02869 0.00811 0.30643 0.33287 -0.00000 24 4S -0.03191 -0.02292 0.08282 -0.10284 0.00000 25 5PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 26 5PY 0.00000 0.00000 -0.00000 0.00000 0.56023 27 5PZ -0.00164 0.00338 -0.01273 0.56207 -0.00000 28 6PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 29 6PY -0.00000 -0.00000 0.00000 0.00000 0.32128 30 6PZ 0.00885 0.00689 0.07385 0.16956 -0.00000 31 7PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 32 7PY -0.00000 0.00000 -0.00000 -0.00000 0.02560 33 7PZ 0.01049 0.01013 -0.00447 0.03531 -0.00000 34 8D 0 -0.00286 -0.00298 0.01076 -0.02439 0.00000 35 8D+1 -0.00000 0.00000 -0.00000 0.00000 0.00000 36 8D-1 0.00000 -0.00000 -0.00000 -0.00000 -0.02781 37 8D+2 0.00001 0.00002 0.00074 0.00045 -0.00000 38 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 9D 0 -0.00296 -0.00264 -0.02081 0.02083 -0.00000 40 9D+1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 41 9D-1 0.00000 0.00000 -0.00000 -0.00000 -0.01803 42 9D+2 0.00000 0.00000 -0.00003 0.00010 -0.00000 43 9D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 6 7 8 9 10 Eigenvalues -- 1.94095 0.05805 0.05638 0.04265 0.01082 1 1 B 1S -0.00000 0.00000 0.00000 -0.28090 -0.05471 2 2S -0.00000 0.00000 0.00000 -1.11401 -0.14767 3 3S 0.00000 -0.00000 -0.00000 0.13457 0.76533 4 4S 0.00000 0.00000 0.00000 -0.04154 -0.02637 5 5PX -0.37450 0.68508 -0.00000 -0.00000 -0.00000 6 5PY -0.00000 0.00000 0.68350 0.00000 0.00000 7 5PZ 0.00000 -0.00000 -0.00000 0.23296 0.46020 8 6PX 0.04943 -0.10715 0.00000 0.00000 -0.00000 9 6PY -0.00000 -0.00000 -0.10261 0.00000 0.00000 10 6PZ 0.00000 -0.00000 -0.00000 0.06121 0.28234 11 7D 0 -0.00000 0.00000 0.00000 0.00938 -0.07779 12 7D+1 0.04792 -0.06635 0.00000 0.00000 0.00000 13 7D-1 -0.00000 -0.00000 -0.06330 -0.00000 -0.00000 14 7D+2 -0.00000 -0.00000 0.00000 -0.00175 0.00739 15 7D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 16 8D 0 0.00000 -0.00000 -0.00000 0.01797 0.07662 17 8D+1 -0.00112 -0.02452 0.00000 0.00000 -0.00000 18 8D-1 0.00000 -0.00000 -0.02083 0.00000 0.00000 19 8D+2 -0.00000 0.00000 -0.00000 0.00038 -0.00206 20 8D-2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 21 2 O 1S 0.00000 0.00000 0.00000 0.04653 0.32373 22 2S 0.00000 0.00000 0.00000 0.09749 1.65361 23 3S 0.00000 0.00000 -0.00000 0.43332 -1.44195 24 4S -0.00000 -0.00000 0.00000 -0.03715 -0.54303 25 5PX 0.56082 0.74755 -0.00000 0.00000 0.00000 26 5PY 0.00000 0.00000 0.75723 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 -0.79121 -0.04724 28 6PX 0.32239 -0.07217 0.00000 -0.00000 -0.00000 29 6PY 0.00000 -0.00000 -0.08921 -0.00000 -0.00000 30 6PZ 0.00000 -0.00000 -0.00000 -0.00848 -0.17061 31 7PX 0.02533 -0.02786 0.00000 -0.00000 0.00000 32 7PY -0.00000 -0.00000 -0.02776 0.00000 0.00000 33 7PZ 0.00000 0.00000 -0.00000 0.06025 0.05681 34 8D 0 -0.00000 -0.00000 0.00000 -0.01050 -0.01674 35 8D+1 -0.02768 0.03648 -0.00000 -0.00000 -0.00000 36 8D-1 -0.00000 0.00000 0.02104 -0.00000 0.00000 37 8D+2 0.00000 -0.00000 -0.00000 -0.00094 0.02199 38 8D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 39 9D 0 0.00000 0.00000 -0.00000 0.01185 0.01088 40 9D+1 -0.01751 0.02909 -0.00000 0.00000 -0.00000 41 9D-1 0.00000 0.00000 0.02611 -0.00000 0.00000 42 9D+2 0.00000 -0.00000 0.00000 -0.00323 0.01063 43 9D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 11 12 13 14 15 Eigenvalues -- 0.00393 0.00361 0.00000 0.00000 0.00000 1 1 B 1S 0.04207 -0.00000 -0.04245 0.02915 0.05019 2 2S 0.69752 -0.00000 0.01435 0.06160 0.27975 3 3S -0.56222 0.00000 0.06614 -0.36873 -0.30955 4 4S 0.09787 -0.00000 0.25412 -0.08263 -0.24987 5 5PX 0.00000 -0.06199 -0.27222 -0.04843 -0.23025 6 5PY 0.00000 0.00000 0.46988 0.90167 -0.22045 7 5PZ -0.42203 0.00000 0.01571 -0.27007 -0.13742 8 6PX -0.00000 -0.17824 -0.92018 1.27430 2.03637 9 6PY -0.00000 0.00000 0.17186 0.22454 0.36364 10 6PZ -0.09633 -0.00000 0.06700 -0.27237 -0.04711 11 7D 0 0.13143 -0.00000 -0.09720 0.09627 -0.07692 12 7D+1 -0.00000 0.17254 0.13656 0.15022 0.48991 13 7D-1 -0.00000 0.00000 -0.11800 -0.33266 0.09643 14 7D+2 -0.06945 0.00000 0.01644 0.00173 0.00483 15 7D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 16 8D 0 -0.00399 -0.00000 -0.15807 -0.06986 0.23931 17 8D+1 -0.00000 -0.03243 0.29148 0.34867 1.04560 18 8D-1 -0.00000 -0.00000 0.17865 0.26494 -0.00979 19 8D+2 0.02516 -0.00000 0.04102 -0.00539 0.02324 20 8D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 21 2 O 1S 0.03267 -0.00000 0.02585 -0.04023 -0.00020 22 2S 0.24879 -0.00000 0.22655 -0.34638 0.00384 23 3S -0.75057 0.00000 -0.35364 0.61634 -0.02143 24 4S 0.25605 0.00000 0.07516 -0.15950 0.07859 25 5PX 0.00000 0.23179 0.03495 0.05375 0.16382 26 5PY -0.00000 -0.00000 -0.03666 -0.15706 0.30120 27 5PZ -0.02250 0.00000 -0.07117 0.06690 0.05367 28 6PX 0.00000 -0.41680 -0.08282 -0.32362 -0.84927 29 6PY 0.00000 0.00000 0.06756 0.44263 -0.59386 30 6PZ 0.57130 -0.00000 0.12358 0.10889 -0.04450 31 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6PX -1.02217 0.99295 0.10927 9 6PY 0.20590 -0.00390 0.28176 10 6PZ 0.12342 -0.01827 -0.01227 11 7D 0 -0.02912 -0.11070 0.00576 12 7D+1 0.06452 0.59945 0.15319 13 7D-1 -0.19469 -0.09310 1.11115 14 7D+2 -0.04573 0.01781 0.00215 15 7D-2 -0.00000 0.00000 0.00000 16 8D 0 0.33322 -0.22146 -0.05542 17 8D+1 -0.24419 0.51661 -0.02302 18 8D-1 -0.27755 -0.01915 -0.50843 19 8D+2 0.01371 -0.00641 -0.00220 20 8D-2 0.00000 -0.00000 -0.00000 21 2 O 1S 0.02024 0.00177 -0.00179 22 2S 0.21691 -0.01202 -0.01581 23 3S -0.62373 0.30379 0.03904 24 4S 0.10164 -0.04958 -0.02986 25 5PX -0.21837 -0.14915 -0.02411 26 5PY -0.16303 0.00729 -0.01982 27 5PZ -0.10537 -0.01710 -0.00715 28 6PX 0.43862 -0.33717 -0.03970 29 6PY 0.56285 0.02606 -0.63944 30 6PZ 0.14768 -0.07053 0.03594 31 7PX 0.96075 -0.19679 -0.08657 32 7PY -0.25640 0.01378 0.42885 33 7PZ 0.36741 -0.18349 -0.01659 34 8D 0 -0.23971 0.16003 0.01050 35 8D+1 0.04057 0.03096 0.06016 36 8D-1 0.05445 -0.03588 0.47120 37 8D+2 -0.24299 0.09636 0.01628 38 8D-2 -0.00000 0.00000 0.00000 39 9D 0 0.01139 -0.02451 -0.00010 40 9D+1 -0.61351 0.08657 0.03330 41 9D-1 -0.20328 0.09623 0.14400 42 9D+2 -0.07264 0.02706 0.00352 43 9D-2 -0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 B 3.369573 0.689495 2 O 0.689495 7.251438 Mulliken charges: 1 1 B 0.940933 2 O 0.059067 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.940933 2 O 0.059067 Electronic spatial extent (au): = 28.9744 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -6.0409 Tot= 6.0409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2065 YY= -8.1988 ZZ= -1.2074 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3356 YY= -2.3279 ZZ= 4.6635 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9382 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4971 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4914 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.8461 YYYY= -6.8382 ZZZZ= -11.0520 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.2805 XXZZ= -3.8717 YYZZ= -3.8656 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.760740031510D+01 E-N=-2.648133543177D+02 KE= 9.886557592008D+01 Symmetry A1 KE= 9.087250123708D+01 Symmetry A2 KE= 1.433626474475D-29 Symmetry B1 KE= 4.002651361945D+00 Symmetry B2 KE= 3.990423321054D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Jun 5 15:01:13 2021, MaxMem= 1610612736 cpu: 1.1 elap: 0.2 (Enter /Applications/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sat Jun 5 15:01:14 2021, MaxMem= 1610612736 cpu: 1.2 elap: 1.0 (Enter /Applications/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Jun 5 15:01:14 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.0 (Enter /Applications/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 300000000 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 300000000 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Leave Link 703 at Sat Jun 5 15:01:15 2021, MaxMem= 1610612736 cpu: 2.8 elap: 0.6 (Enter /Applications/g16/l716.exe) Dipole = 4.47517666D-21 5.42129743D-18-2.37665469D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.000208343 2 8 -0.000000000 -0.000000000 0.000208343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208343 RMS 0.000120287 Leave Link 716 at Sat Jun 5 15:01:15 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.1 (Enter /Applications/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208343 RMS 0.000208343 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20834D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.03740 ITU= 0 Eigenvalues --- 1.03740 RFO step: Lambda=-4.18416565D-08 EMin= 1.03740219D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.00D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27177 0.00021 0.00000 0.00020 0.00020 2.27197 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000208 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.092083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 0 0.000 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sat Jun 5 15:01:15 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.1 (Enter /Applications/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.202170 --------------------------------------------------------------------- Stoichiometry BO(1+) Framework group C*V[C*(BO)] Deg. of freedom 1 Full point group C*V NOp 4 RotChk: IX=0 Diff= 0.00D+00 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.739797 2 8 0 0.000000 0.000000 0.462373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.6259776 53.6259776 Leave Link 202 at Sat Jun 5 15:01:15 2021, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /Applications/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CH-RZEPA-PRO\FOpt\CASSCF\Gen\B1O1(1+)\ROOT\05-Jun-2021\0\\#P CASSCF(12,12,nroot=1)/gen opt pop=NOAB density=current output=wfn scf( conver=10,maxcycles=1024)\\Title Card Required\\1,1\B,0.,0.,0.\O,0.,0. ,1.20217\\Version=EM64M-G16RevC.01\State=1-SG\HF=-99.1503572\RMSD=0.00 0e+00\RMSF=1.203e-04\Dipole=0.,0.,-2.3766547\Quadrupole=-1.7364436,-1. 730756,3.4671996,0.,0.,0.\PG=C*V [C*(B1O1)]\\@ The archive entry for this job was punched. Writing a WFN file to "BO-1212.wfn" ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 2 hours 11 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 22 minutes 11.9 seconds. File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 5 15:01:16 2021. Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-68181.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 69807. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64M-G16RevC.01 3-Jul-2019 5-Jun-2021 ****************************************** %Chk=BO-1212.chk ---------------------------------------------------------- # Guess=(Save,Only,NaturalOrbitals) Geom=AllCheck ChkBasis ---------------------------------------------------------- 1/29=7,38=1,172=1/1; 2/12=2,40=1/2; 3/5=7,6=2,11=9,14=-4,25=1,30=1,67=1,89=1/1,2,3; 4/5=8/1; 6/7=3,28=1/1; 99/5=5/99; Structure from the checkpoint file: "BO-1212.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,0.,0. O,0,0.,0.,1.20217 Recover connectivity data from disk. ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2022 ! -------------------------------------------------------------------------------- Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.202170 --------------------------------------------------------------------- Stoichiometry BO(1+) Framework group C*V[C*(BO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.739797 2 8 0 0.000000 0.000000 0.462373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.6259776 53.6259776 Basis read from chk: "BO-1212.chk" (5D, 7F) There are 25 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 43 basis functions, 67 primitive gaussians, 47 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 17.6074003151 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 43 RedAO= T EigKep= 9.57D-04 NBF= 21 4 9 9 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 9 9 Initial guess from the checkpoint file: "BO-1212.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess natural orbitals from previous density. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (?A) (?B) (?B) (?B) (?A) (?B) (SG) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (?A) (?B) (?B) (?B) (?A) (?B) (SG) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) The electronic state is 1-SG. Alpha occ. eigenvalues -- 1.99997 1.99996 1.98560 1.95362 1.94445 Alpha occ. eigenvalues -- 1.94095 Alpha virt. eigenvalues -- 0.05805 0.05638 0.04265 0.01082 0.00393 Alpha virt. eigenvalues -- 0.00361 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Alpha virt. eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Alpha virt. eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 Alpha virt. eigenvalues -- -0.00000 -0.00000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- 1.99997 1.99996 1.98560 1.95362 1.94445 1 1 B 1S 0.75417 0.64597 0.08838 -0.20530 0.00000 2 2S -0.01255 -0.01048 0.20384 -0.59741 0.00000 3 3S 0.05199 0.03275 -0.11922 0.09992 0.00000 4 4S -0.00580 -0.00466 0.00475 0.01178 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 -0.37610 7 5PZ -0.00669 -0.00910 -0.18140 0.25307 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.04922 10 6PZ 0.01380 0.00211 -0.04462 0.08083 0.00000 11 7D 0 0.00072 0.00337 0.03237 -0.03931 0.00000 12 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D-1 0.00000 0.00000 0.00000 0.00000 0.04843 14 7D+2 0.00000 -0.00000 -0.00036 -0.00050 0.00000 15 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D 0 0.00243 -0.00208 -0.00928 0.01573 0.00000 17 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00095 19 8D+2 0.00000 -0.00000 -0.00009 -0.00018 0.00000 20 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 2 O 1S -0.64759 0.75409 0.29128 0.04858 0.00000 22 2S 0.01698 -0.02174 0.62147 0.12239 0.00000 23 3S -0.02869 0.00811 0.30643 0.33287 0.00000 24 4S -0.03191 -0.02292 0.08282 -0.10284 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY 0.00000 0.00000 0.00000 0.00000 0.56023 27 5PZ -0.00164 0.00338 -0.01273 0.56207 0.00000 28 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 6PY 0.00000 0.00000 0.00000 0.00000 0.32128 30 6PZ 0.00885 0.00689 0.07385 0.16956 0.00000 31 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 7PY 0.00000 0.00000 0.00000 0.00000 0.02560 33 7PZ 0.01049 0.01013 -0.00447 0.03531 0.00000 34 8D 0 -0.00286 -0.00298 0.01076 -0.02439 0.00000 35 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02781 37 8D+2 0.00001 0.00002 0.00074 0.00045 0.00000 38 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 9D 0 -0.00296 -0.00264 -0.02081 0.02083 0.00000 40 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01803 42 9D+2 0.00000 0.00000 -0.00003 0.00010 0.00000 43 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O V V V V Eigenvalues -- 1.94095 0.05805 0.05638 0.04265 0.01082 1 1 B 1S 0.00000 0.00000 0.00000 -0.28090 -0.05471 2 2S 0.00000 0.00000 0.00000 -1.11401 -0.14767 3 3S 0.00000 0.00000 0.00000 0.13457 0.76533 4 4S 0.00000 0.00000 0.00000 -0.04154 -0.02637 5 5PX -0.37450 0.68508 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.68350 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.23296 0.46020 8 6PX 0.04943 -0.10715 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.10261 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.06121 0.28234 11 7D 0 0.00000 0.00000 0.00000 0.00938 -0.07779 12 7D+1 0.04792 -0.06635 0.00000 0.00000 0.00000 13 7D-1 0.00000 0.00000 -0.06330 0.00000 0.00000 14 7D+2 0.00000 0.00000 0.00000 -0.00175 0.00739 15 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D 0 0.00000 0.00000 0.00000 0.01797 0.07662 17 8D+1 -0.00112 -0.02452 0.00000 0.00000 0.00000 18 8D-1 0.00000 0.00000 -0.02083 0.00000 0.00000 19 8D+2 0.00000 0.00000 0.00000 0.00038 -0.00206 20 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 2 O 1S 0.00000 0.00000 0.00000 0.04653 0.32373 22 2S 0.00000 0.00000 0.00000 0.09749 1.65361 23 3S 0.00000 0.00000 0.00000 0.43332 -1.44195 24 4S 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0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 0.99559 2 2S 0.39509 3 3S -0.09127 4 4S 0.00026 5 5PX 0.23363 6 5PY 0.23513 7 5PZ 0.15467 8 6PX 0.02516 9 6PY 0.02508 10 6PZ -0.00854 11 7D 0 0.01305 12 7D+1 0.01650 13 7D-1 0.01667 14 7D+2 0.00000 15 7D-2 0.00000 16 8D 0 0.00159 17 8D+1 -0.00025 18 8D-1 -0.00021 19 8D+2 0.00000 20 8D-2 0.00000 21 2 O 1S 0.99571 22 2S 0.57548 23 3S 0.28938 24 4S 0.05721 25 5PX 0.44466 26 5PY 0.44375 27 5PZ 0.46489 28 6PX 0.26148 29 6PY 0.26044 30 6PZ 0.13812 31 7PX 0.01119 32 7PY 0.01131 33 7PZ 0.01760 34 8D 0 0.00330 35 8D+1 0.00311 36 8D-1 0.00314 37 8D+2 0.00000 38 8D-2 0.00000 39 9D 0 -0.00213 40 9D+1 0.00453 41 9D-1 0.00469 42 9D+2 -0.00000 43 9D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 B 1.643971 0.368173 2 O 0.368173 3.619683 Mulliken charges: 1 1 B 2.987856 2 O 4.012144 Sum of Mulliken charges = 7.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 2.987856 2 O 4.012144 Electronic spatial extent (au): = 14.4044 Charge= 7.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.1674 Tot= 3.1674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0842 YY= -4.0827 ZZ= 10.1514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7457 YY= -4.7442 ZZ= 9.4899 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.0934 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2989 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2961 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.3758 YYYY= -3.3759 ZZZZ= -0.8970 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.1253 XXZZ= -1.8988 YYZZ= -1.8970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.760740031510D+01 E-N=-1.324021807557D+02 KE= 4.933853345593D+01 Symmetry A1 KE= 4.540765496168D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.966405460186D+00 Symmetry B2 KE= 1.964473034063D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O 1.999972 18.551943 2 O 1.999964 21.281754 3 O 1.985605 3.115768 4 O 1.953624 2.458190 5 O 1.944449 1.964473 6 O 1.940947 1.966405 7 V 0.058052 2.985412 8 V 0.056383 3.025822 9 V 0.042648 3.648058 10 V 0.010821 4.471275 11 V 0.003927 3.401061 12 V 0.003608 3.507040 13 V 0.000000 1.416200 14 V 0.000000 0.958435 15 V 0.000000 1.167280 16 V 0.000000 2.026751 17 V 0.000000 1.432414 18 V 0.000000 1.081703 19 V 0.000000 2.622397 20 V 0.000000 0.972940 21 V 0.000000 1.895958 22 V 0.000000 0.840846 23 V 0.000000 1.066153 24 V 0.000000 1.118497 25 V 0.000000 1.560011 26 V 0.000000 1.695397 27 V 0.000000 1.052080 28 V -0.000000 2.957412 29 V -0.000000 1.701504 30 V -0.000000 0.598304 31 V -0.000000 1.660362 32 V -0.000000 3.054476 33 V -0.000000 1.829248 34 V -0.000000 0.972706 35 V -0.000000 2.978650 36 V -0.000000 1.316164 37 V -0.000000 2.224209 38 V -0.000000 1.654818 39 V -0.000000 0.986528 40 V -0.000000 3.930441 41 V -0.000000 1.702258 42 V -0.000000 1.710489 43 V -0.000000 0.647796 Total kinetic energy from orbitals= 9.867706691185D+01 This type of calculation cannot be archived. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 5 15:01:18 2021.