Entering Gaussian System, Link 0=/Applications/g16/g16 Input=/Users/hrzepa/Downloads/NO-1212.gjf Output=/Users/hrzepa/Downloads/NO-1212.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-26113.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 26114. 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 6-Jun-2021 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=12GB %Chk=NO-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 Sun Jun 6 07:50:52 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.1 (Enter /Applications/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 3 Multiplicity = 1 N 0. 0. 0. O 0. 0. 1.12 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= 14 16 AtmWgt= 14.0030740 15.9949146 NucSpn= 2 0 AtZEff= -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 AtZNuc= 7.0000000 8.0000000 Leave Link 101 at Sun Jun 6 07:50:53 2021, MaxMem= 1610612736 cpu: 2.2 elap: 0.5 (Enter /Applications/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.12 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 Sun Jun 6 07:50:53 2021, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /Applications/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.120000 --------------------------------------------------------------------- Stoichiometry NO(3+) Framework group C*V[C*(NO)] 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 7 0 0.000000 0.000000 -0.597333 2 8 0 0.000000 0.000000 0.522667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.9595078 53.9595078 Leave Link 202 at Sun Jun 6 07:50:53 2021, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /Applications/g16/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 5 1.00 Exponent= 1.7128415853D+03 Coefficients= -5.3934125305D-03 Exponent= 2.5764812677D+02 Coefficients= -4.0221581118D-02 Exponent= 5.8458245853D+01 Coefficients= -1.7931144990D-01 Exponent= 1.6198367905D+01 Coefficients= -4.6376317823D-01 Exponent= 5.0052600809D+00 Coefficients= -4.4171422662D-01 S 1 1.00 Exponent= 5.8731856571D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8764592253D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 9.6171241529D-02 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 1.3571470233D+01 Coefficients= -4.0072398852D-02 Exponent= 2.9257372874D+00 Coefficients= -2.1807045028D-01 Exponent= 7.9927750754D-01 Coefficients= -5.1294466049D-01 P 1 1.00 Exponent= 2.1954348034D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.0000000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 1.6697708112D-01 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 26.4588605460 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 Sun Jun 6 07:50:53 2021, MaxMem= 1610612736 cpu: 0.4 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= 1.89D-03 NBF= 21 4 9 9 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 9 9 Leave Link 302 at Sun Jun 6 07:50:54 2021, MaxMem= 1610612736 cpu: 1.5 elap: 0.3 (Enter /Applications/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 6 07:50:54 2021, MaxMem= 1610612736 cpu: 0.4 elap: 0.1 (Enter /Applications/g16/l401.exe) ExpMin= 6.90D-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= -128.041064827326 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Sun Jun 6 07:50:54 2021, MaxMem= 1610612736 cpu: 1.8 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 Sun Jun 6 07:50:54 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 -126.0839816 ( 1) 0.7940627 ( 407) 0.3687649 ( 435)-0.2190880 ( 443)-0.1254338 ( 467) 0.1254338 ( 22)-0.1106086 ( 67) 0.1106086 ( 415)-0.1104352 ( 410) 0.1104352 ( 3571) 0.0995433 ( 45)-0.0992737 ( 10)-0.0992737 ( 7)-0.0991634 ( 37) 0.0991634 ( 40) 0.0875111 ( 525) 0.0582636 ( 36)-0.0549568 ( 3)-0.0549568 ( 1234) 0.0530493 ( 634) 0.0530493 ( 666) 0.0458836 ( 1275) 0.0458836 ( 172)-0.0458717 ( 496)-0.0448914 ( 465)-0.0448914 ( 48) 0.0433163 ( 1261)-0.0402497 ( 1229)-0.0353313 ( 639)-0.0353313 ( 1379)-0.0332363 ( 742) 0.0332363 ( 649) 0.0315571 ( 1244)-0.0315571 ( 413)-0.0308251 ( 418) 0.0308251 ( 2081)-0.0298042 ( 497) 0.0241504 ( 190) 0.0241172 ( 2109) 0.0232017 ( 659)-0.0226898 ( 1254) 0.0226898 ( 505) 0.0214758 ( 500)-0.0214758 ( 1499)-0.0181499 ( 795) 0.0181499 ( 1310)-0.0180715 ( 425)-0.0172720 ( 10013)-0.0160639 ( 9878) 0.0160639 ( 2089) 0.0152770 ( 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 : -126.083981588830400 Root 2 : -126.008607967085800 DEMax= 0.00D+00 State 1 2nd order lowering -0.171518562216E-02 norm 5.70D-03 State 2 2nd order lowering -0.118512146452E-02 norm 4.73D-03 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.012211100509160 Eigenvalues at current iteration: Root 1 : -126.098436260086900 Change is -0.014454671256502 DEMax= 1.45D-02 State 1 2nd order lowering -0.155813392074E-02 norm 5.15D-03 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.011316025048756 Eigenvalues at current iteration: Root 1 : -126.106705033483600 Change is -0.008268773396765 DEMax= 8.27D-03 State 1 2nd order lowering -0.728679134666E-03 norm 3.38D-03 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.003730742418425 Eigenvalues at current iteration: Root 1 : -126.108820989798100 Change is -0.002115956314498 DEMax= 2.12D-03 State 1 2nd order lowering -0.216935276275E-03 norm 1.94D-03 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.003161540467905 Eigenvalues at current iteration: Root 1 : -126.110079659801300 Change is -0.001258670003182 DEMax= 1.26D-03 State 1 2nd order lowering -0.171403391322E-03 norm 1.67D-03 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002713722786457 Eigenvalues at current iteration: Root 1 : -126.110822380075000 Change is -0.000742720273692 DEMax= 7.43D-04 State 1 2nd order lowering -0.786893517533E-04 norm 1.13D-03 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.001728926126603 Eigenvalues at current iteration: Root 1 : -126.111114505316400 Change is -0.000292125241387 DEMax= 2.92D-04 State 1 2nd order lowering -0.373654939566E-04 norm 7.82D-04 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.001454794061582 Eigenvalues at current iteration: Root 1 : -126.111263176349200 Change is -0.000148671032804 DEMax= 1.49D-04 State 1 2nd order lowering -0.394322818939E-04 norm 7.76D-04 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.002532863650458 Eigenvalues at current iteration: Root 1 : -126.111446891752900 Change is -0.000183715403693 DEMax= 1.84D-04 State 1 2nd order lowering -0.284334443598E-04 norm 6.41D-04 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.001324422592693 Eigenvalues at current iteration: Root 1 : -126.111516636114100 Change is -0.000069744361213 DEMax= 6.97D-05 State 1 2nd order lowering -0.134309155477E-04 norm 4.70D-04 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.002236773630903 Eigenvalues at current iteration: Root 1 : -126.111593575546500 Change is -0.000076939432375 DEMax= 7.69D-05 State 1 2nd order lowering -0.174612149090E-04 norm 5.18D-04 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.002502659836617 Eigenvalues at current iteration: Root 1 : -126.111663965428200 Change is -0.000070389881699 DEMax= 7.04D-05 State 1 2nd order lowering -0.159757395871E-04 norm 4.92D-04 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.002473298897228 Eigenvalues at current iteration: Root 1 : -126.111724022068100 Change is -0.000060056639882 DEMax= 6.01D-05 State 1 2nd order lowering -0.112470548896E-04 norm 4.18D-04 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.001941063976515 Eigenvalues at current iteration: Root 1 : -126.111765074213400 Change is -0.000041052145349 DEMax= 4.11D-05 State 1 2nd order lowering -0.135222769771E-04 norm 4.44D-04 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.003068430093827 Eigenvalues at current iteration: Root 1 : -126.111825078790700 Change is -0.000060004577307 DEMax= 6.00D-05 State 1 2nd order lowering -0.107305528730E-04 norm 4.03D-04 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.001798287613131 Eigenvalues at current iteration: Root 1 : -126.111858536240400 Change is -0.000033457449717 DEMax= 3.35D-05 State 1 2nd order lowering -0.722884959103E-05 norm 3.33D-04 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.001503849056486 Eigenvalues at current iteration: Root 1 : -126.111885493969600 Change is -0.000026957729133 DEMax= 2.70D-05 State 1 2nd order lowering -0.694478051533E-05 norm 3.17D-04 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.001248163711472 Eigenvalues at current iteration: Root 1 : -126.111907659410300 Change is -0.000022165440782 DEMax= 2.22D-05 State 1 2nd order lowering -0.435536014928E-05 norm 2.55D-04 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000745127670981 Eigenvalues at current iteration: Root 1 : -126.111921146773400 Change is -0.000013487363077 DEMax= 1.35D-05 State 1 2nd order lowering -0.237485721489E-05 norm 1.92D-04 Iteration 20 internal iteration 20 dimension is 22 Root 1 not converged, maximum delta is 0.000417821427632 Eigenvalues at current iteration: Root 1 : -126.111929252636800 Change is -0.000008105863344 DEMax= 8.11D-06 State 1 2nd order lowering -0.197018335669E-05 norm 1.71D-04 Iteration 21 internal iteration 21 dimension is 23 Root 1 not converged, maximum delta is 0.000482978651129 Eigenvalues at current iteration: Root 1 : -126.111936309405500 Change is -0.000007056768723 DEMax= 7.06D-06 State 1 2nd order lowering -0.198028133219E-05 norm 1.71D-04 Iteration 22 internal iteration 22 dimension is 24 Root 1 not converged, maximum delta is 0.000662020510223 Eigenvalues at current iteration: Root 1 : -126.111944015786800 Change is -0.000007706381297 DEMax= 7.71D-06 State 1 2nd order lowering -0.154273024620E-05 norm 1.54D-04 Iteration 23 internal iteration 23 dimension is 25 Root 1 not converged, maximum delta is 0.000607087995577 Eigenvalues at current iteration: Root 1 : -126.111949679046800 Change is -0.000005663260055 DEMax= 5.66D-06 State 1 2nd order lowering -0.161971212931E-05 norm 1.56D-04 Iteration 24 internal iteration 24 dimension is 26 Root 1 not converged, maximum delta is 0.000919227668088 Eigenvalues at current iteration: Root 1 : -126.111956967962400 Change is -0.000007288915540 DEMax= 7.29D-06 State 1 2nd order lowering -0.197097459924E-05 norm 1.70D-04 Iteration 25 internal iteration 25 dimension is 27 Root 1 not converged, maximum delta is 0.001016266430505 Eigenvalues at current iteration: Root 1 : -126.111964249164500 Change is -0.000007281202116 DEMax= 7.28D-06 State 1 2nd order lowering -0.181519594077E-05 norm 1.63D-04 Iteration 26 internal iteration 26 dimension is 28 Root 1 not converged, maximum delta is 0.000932756787979 Eigenvalues at current iteration: Root 1 : -126.111970402341900 Change is -0.000006153177409 DEMax= 6.15D-06 State 1 2nd order lowering -0.115604198435E-05 norm 1.35D-04 Iteration 27 internal iteration 27 dimension is 29 Root 1 not converged, maximum delta is 0.000751582030924 Eigenvalues at current iteration: Root 1 : -126.111974910129400 Change is -0.000004507787466 DEMax= 4.51D-06 State 1 2nd order lowering -0.127575295171E-05 norm 1.35D-04 Iteration 28 internal iteration 28 dimension is 30 Root 1 not converged, maximum delta is 0.000756171990867 Eigenvalues at current iteration: Root 1 : -126.111979169401800 Change is -0.000004259272444 DEMax= 4.26D-06 State 1 2nd order lowering -0.792606385011E-06 norm 1.08D-04 Iteration 29 internal iteration 29 dimension is 31 Root 1 not converged, maximum delta is 0.000413820968208 Eigenvalues at current iteration: Root 1 : -126.111981344895600 Change is -0.000002175493805 DEMax= 2.18D-06 State 1 2nd order lowering -0.476278698414E-06 norm 8.49D-05 Iteration 30 internal iteration 30 dimension is 32 Root 1 not converged, maximum delta is 0.000347066893807 Eigenvalues at current iteration: Root 1 : -126.111983023134100 Change is -0.000001678238462 DEMax= 1.68D-06 State 1 2nd order lowering -0.380663481893E-06 norm 7.46D-05 Iteration 31 internal iteration 31 dimension is 33 Root 1 not converged, maximum delta is 0.000256326755484 Eigenvalues at current iteration: Root 1 : -126.111984175353700 Change is -0.000001152219596 DEMax= 1.15D-06 State 1 2nd order lowering -0.250792258948E-06 norm 5.98D-05 Iteration 32 internal iteration 32 dimension is 34 Root 1 not converged, maximum delta is 0.000162498704918 Eigenvalues at current iteration: Root 1 : -126.111984851076000 Change is -0.000000675722276 DEMax= 6.76D-07 State 1 2nd order lowering -0.129481839787E-06 norm 4.48D-05 Iteration 33 internal iteration 33 dimension is 35 Root 1 not converged, maximum delta is 0.000125094806543 Eigenvalues at current iteration: Root 1 : -126.111985317553600 Change is -0.000000466477644 DEMax= 4.66D-07 State 1 2nd order lowering -0.116216510766E-06 norm 4.13D-05 Iteration 34 internal iteration 34 dimension is 36 Root 1 not converged, maximum delta is 0.000114091137542 Eigenvalues at current iteration: Root 1 : -126.111985707885200 Change is -0.000000390331621 DEMax= 3.90D-07 State 1 2nd order lowering -0.762896960554E-07 norm 3.34D-05 Iteration 35 internal iteration 35 dimension is 37 Root 1 not converged, maximum delta is 0.000069807357844 Eigenvalues at current iteration: Root 1 : -126.111985926674300 Change is -0.000000218789083 DEMax= 2.19D-07 State 1 2nd order lowering -0.458298880117E-07 norm 2.62D-05 Iteration 36 internal iteration 36 dimension is 38 Root 1 not converged, maximum delta is 0.000053316169697 Eigenvalues at current iteration: Root 1 : -126.111986077787200 Change is -0.000000151112900 DEMax= 1.51D-07 State 1 2nd order lowering -0.337941739489E-07 norm 2.25D-05 Iteration 37 internal iteration 37 dimension is 39 Root 1 not converged, maximum delta is 0.000044330743406 Eigenvalues at current iteration: Root 1 : -126.111986192417800 Change is -0.000000114630552 DEMax= 1.15D-07 State 1 2nd order lowering -0.207889213693E-07 norm 1.76D-05 Iteration 38 internal iteration 38 dimension is 40 Root 1 not converged, maximum delta is 0.000026609837096 Eigenvalues at current iteration: Root 1 : -126.111986255064900 Change is -0.000000062647160 DEMax= 6.26D-08 State 1 2nd order lowering -0.146625818557E-07 norm 1.47D-05 Iteration 39 internal iteration 39 dimension is 41 Root 1 not converged, maximum delta is 0.000026067397289 Eigenvalues at current iteration: Root 1 : -126.111986302945900 Change is -0.000000047880931 DEMax= 4.79D-08 State 1 2nd order lowering -0.981886087970E-08 norm 1.22D-05 Iteration 40 internal iteration 40 dimension is 42 Root 1 not converged, maximum delta is 0.000023336943597 Eigenvalues at current iteration: Root 1 : -126.111986336631900 Change is -0.000000033686035 DEMax= 3.37D-08 State 1 2nd order lowering -0.778898954530E-08 norm 1.07D-05 Iteration 41 internal iteration 41 dimension is 43 Root 1 not converged, maximum delta is 0.000020451821342 Eigenvalues at current iteration: Root 1 : -126.111986360988300 Change is -0.000000024356396 DEMax= 2.44D-08 State 1 2nd order lowering -0.479968569661E-08 norm 8.50D-06 Iteration 42 internal iteration 42 dimension is 44 Root 1 not converged, maximum delta is 0.000015692878395 Eigenvalues at current iteration: Root 1 : -126.111986376347800 Change is -0.000000015359504 DEMax= 1.54D-08 State 1 2nd order lowering -0.374670052492E-08 norm 7.44D-06 Iteration 43 internal iteration 43 dimension is 45 Root 1 not converged, maximum delta is 0.000015593788688 Eigenvalues at current iteration: Root 1 : -126.111986389314500 Change is -0.000000012966737 DEMax= 1.30D-08 State 1 2nd order lowering -0.287341251355E-08 norm 6.60D-06 Iteration 44 internal iteration 44 dimension is 46 Root 1 not converged, maximum delta is 0.000014503329608 Eigenvalues at current iteration: Root 1 : -126.111986399843300 Change is -0.000000010528794 DEMax= 1.05D-08 State 1 2nd order lowering -0.240919922891E-08 norm 6.02D-06 Iteration 45 internal iteration 45 dimension is 47 Root 1 not converged, maximum delta is 0.000015997673554 Eigenvalues at current iteration: Root 1 : -126.111986408594600 Change is -0.000000008751314 DEMax= 8.75D-09 State 1 2nd order lowering -0.225557446671E-08 norm 5.84D-06 Iteration 46 internal iteration 46 dimension is 48 Root 1 not converged, maximum delta is 0.000021540451911 Eigenvalues at current iteration: Root 1 : -126.111986418067800 Change is -0.000000009473183 DEMax= 9.47D-09 State 1 2nd order lowering -0.259795896561E-08 norm 6.18D-06 Iteration 47 internal iteration 47 dimension is 49 Root 1 not converged, maximum delta is 0.000026036483266 Eigenvalues at current iteration: Root 1 : -126.111986428054400 Change is -0.000000009986564 DEMax= 9.99D-09 State 1 2nd order lowering -0.204596665532E-08 norm 5.57D-06 Iteration 48 internal iteration 48 dimension is 50 Root 1 not converged, maximum delta is 0.000020854434276 Eigenvalues at current iteration: Root 1 : -126.111986435132800 Change is -0.000000007078427 DEMax= 7.08D-09 State 1 2nd order lowering -0.164816221114E-08 norm 5.00D-06 Iteration 49 internal iteration 49 dimension is 51 Root 1 not converged, maximum delta is 0.000020627315406 Eigenvalues at current iteration: Root 1 : -126.111986441417200 Change is -0.000000006284438 DEMax= 6.28D-09 State 1 2nd order lowering -0.150690031354E-08 norm 4.65D-06 Iteration 50 internal iteration 50 dimension is 52 Root 1 not converged, maximum delta is 0.000016266111711 Eigenvalues at current iteration: Root 1 : -126.111986445989900 Change is -0.000000004572613 DEMax= 4.57D-09 State 1 2nd order lowering -0.797476875547E-09 norm 3.49D-06 Iteration 51 internal iteration 51 dimension is 53 Root 1 not converged, maximum delta is 0.000010329661513 Eigenvalues at current iteration: Root 1 : -126.111986448612600 Change is -0.000000002622699 DEMax= 2.62D-09 State 1 2nd order lowering -0.616003872633E-09 norm 3.04D-06 Iteration 52 internal iteration 52 dimension is 54 Root 1 not converged, maximum delta is 0.000009741183812 Eigenvalues at current iteration: Root 1 : -126.111986450867500 Change is -0.000000002254936 DEMax= 2.25D-09 State 1 2nd order lowering -0.491445027628E-09 norm 2.69D-06 Iteration 53 internal iteration 53 dimension is 55 Root 1 not converged, maximum delta is 0.000007246475691 Eigenvalues at current iteration: Root 1 : -126.111986452420900 Change is -0.000000001553360 DEMax= 1.55D-09 State 1 2nd order lowering -0.320888647417E-09 norm 2.18D-06 Iteration 54 internal iteration 54 dimension is 56 Root 1 not converged, maximum delta is 0.000005131714284 Eigenvalues at current iteration: Root 1 : -126.111986453438100 Change is -0.000000001017256 DEMax= 1.02D-09 State 1 2nd order lowering -0.224026504233E-09 norm 1.84D-06 Iteration 55 internal iteration 55 dimension is 57 Root 1 not converged, maximum delta is 0.000004482501314 Eigenvalues at current iteration: Root 1 : -126.111986454263100 Change is -0.000000000825011 DEMax= 8.25D-10 State 1 2nd order lowering -0.168735806483E-09 norm 1.59D-06 Iteration 56 internal iteration 56 dimension is 58 Root 1 not converged, maximum delta is 0.000003126906062 Eigenvalues at current iteration: Root 1 : -126.111986454805200 Change is -0.000000000542130 DEMax= 5.42D-10 State 1 2nd order lowering -0.113459411123E-09 norm 1.31D-06 Iteration 57 internal iteration 57 dimension is 59 Root 1 not converged, maximum delta is 0.000002608149800 Eigenvalues at current iteration: Root 1 : -126.111986455196900 Change is -0.000000000391680 DEMax= 3.92D-10 State 1 2nd order lowering -0.885551948692E-10 norm 1.14D-06 Iteration 58 internal iteration 58 dimension is 60 Root 1 not converged, maximum delta is 0.000002338785820 Eigenvalues at current iteration: Root 1 : -126.111986455470800 Change is -0.000000000273857 DEMax= 2.74D-10 State 1 2nd order lowering -0.545161250378E-10 norm 9.04D-07 Iteration 59 internal iteration 59 dimension is 61 Root 1 not converged, maximum delta is 0.000001946665218 Eigenvalues at current iteration: Root 1 : -126.111986455645400 Change is -0.000000000174651 DEMax= 1.75D-10 State 1 2nd order lowering -0.328932206106E-10 norm 7.04D-07 Iteration 60 internal iteration 60 dimension is 62 Root 1 not converged, maximum delta is 0.000001537829560 Eigenvalues at current iteration: Root 1 : -126.111986455749400 Change is -0.000000000103924 DEMax= 1.04D-10 State 1 2nd order lowering -0.227596753907E-10 norm 5.82D-07 Iteration 61 internal iteration 61 dimension is 63 Root 1 not converged, maximum delta is 0.000001445077602 Eigenvalues at current iteration: Root 1 : -126.111986455824100 Change is -0.000000000074749 DEMax= 7.47D-11 State 1 2nd order lowering -0.152415894799E-10 norm 4.76D-07 Iteration 62 internal iteration 62 dimension is 64 Root 1 not converged, maximum delta is 0.000001184915799 Eigenvalues at current iteration: Root 1 : -126.111986455871700 Change is -0.000000000047550 DEMax= 4.75D-11 State 1 2nd order lowering -0.957099229337E-11 norm 3.78D-07 Iteration 63 internal iteration 63 dimension is 65 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.111986455902000 Change is -0.000000000030298 DEMax= 3.03D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.1119864559 Full Convergence on CI vector Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV -0.354637 TOTAL -126.466624 WARNING! : large rotation I J = 26 11 Step scaled by 0.6604235310297515 ITN= 1 MaxIt=*** E= -126.1119864559 DE=-1.26D+02 Acc= 1.00D-10 Lan= 65 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.1119865 ( 1) 0.7638935 ( 407) 0.3745912 ( 435)-0.2485989 ( 443)-0.1316578 ( 467) 0.1316578 ( 67) 0.1203972 ( 22)-0.1203972 ( 415)-0.1137291 ( 410) 0.1137291 ( 3571) 0.1049156 ( 10)-0.1039859 ( 45)-0.1039859 ( 7)-0.0938021 ( 37) 0.0938021 ( 40) 0.0882376 ( 525) 0.0675530 ( 1234) 0.0590657 ( 634) 0.0590657 ( 666) 0.0542406 ( 1275) 0.0542406 ( 1261)-0.0471143 ( 48) 0.0464613 ( 496)-0.0453304 ( 465)-0.0453304 ( 172)-0.0417774 ( 742) 0.0416322 ( 1379)-0.0416322 ( 3)-0.0405656 ( 36)-0.0405656 ( 639)-0.0385292 ( 1229)-0.0385292 ( 770)-0.0378518 ( 1407) 0.0378518 ( 413)-0.0376402 ( 418) 0.0376402 ( 649) 0.0343297 ( 1244)-0.0343297 ( 2081)-0.0302950 ( 3829) 0.0278564 ( 190) 0.0254585 ( 2109) 0.0254437 ( 497) 0.0231578 ( 505) 0.0228536 ( 500)-0.0228536 ( 1310)-0.0216705 ( 659)-0.0214555 ( 1254) 0.0214555 ( 795) 0.0213775 ( 1499)-0.0213775 ( 10013)-0.0192080 ( 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 : -126.247250219158500 DEMax= 0.00D+00 State 1 2nd order lowering -0.258592818495E-02 norm 7.07D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.036528636413366 Eigenvalues at current iteration: Root 1 : -126.283105200931700 Change is -0.035854981773142 DEMax= 3.59D-02 State 1 2nd order lowering -0.571485738763E-02 norm 9.61D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.036517604497745 Eigenvalues at current iteration: Root 1 : -126.309502992401000 Change is -0.026397791469307 DEMax= 2.64D-02 State 1 2nd order lowering -0.323584181863E-02 norm 7.06D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.016544196114568 Eigenvalues at current iteration: Root 1 : -126.319260777517000 Change is -0.009757785116051 DEMax= 9.76D-03 State 1 2nd order lowering -0.599609515177E-03 norm 3.30D-03 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.012434540088161 Eigenvalues at current iteration: Root 1 : -126.323857230408500 Change is -0.004596452891477 DEMax= 4.60D-03 State 1 2nd order lowering -0.862230681833E-03 norm 3.72D-03 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.014078075657502 Eigenvalues at current iteration: Root 1 : -126.327952583460700 Change is -0.004095353052193 DEMax= 4.10D-03 State 1 2nd order lowering -0.595728371121E-03 norm 3.07D-03 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.009699992494095 Eigenvalues at current iteration: Root 1 : -126.330091488250600 Change is -0.002138904789902 DEMax= 2.14D-03 State 1 2nd order lowering -0.221129075027E-03 norm 1.90D-03 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.006059376520561 Eigenvalues at current iteration: Root 1 : -126.330910230365700 Change is -0.000818742115101 DEMax= 8.19D-04 State 1 2nd order lowering -0.221038347990E-03 norm 1.84D-03 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.011235396993138 Eigenvalues at current iteration: Root 1 : -126.332023466109100 Change is -0.001113235743460 DEMax= 1.11D-03 State 1 2nd order lowering -0.337956557350E-03 norm 2.17D-03 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.012509819921757 Eigenvalues at current iteration: Root 1 : -126.333104494884700 Change is -0.001081028775587 DEMax= 1.08D-03 State 1 2nd order lowering -0.129061146546E-03 norm 1.42D-03 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.005556632075924 Eigenvalues at current iteration: Root 1 : -126.333490159835000 Change is -0.000385664950272 DEMax= 3.86D-04 State 1 2nd order lowering -0.101698062128E-03 norm 1.24D-03 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.007128393915170 Eigenvalues at current iteration: Root 1 : -126.333896457118100 Change is -0.000406297283135 DEMax= 4.06D-04 State 1 2nd order lowering -0.127092846452E-03 norm 1.36D-03 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.010177160789420 Eigenvalues at current iteration: Root 1 : -126.334412917010600 Change is -0.000516459892424 DEMax= 5.16D-04 State 1 2nd order lowering -0.105673880791E-03 norm 1.25D-03 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.006780682733588 Eigenvalues at current iteration: Root 1 : -126.334725238432100 Change is -0.000312321421504 DEMax= 3.12D-04 State 1 2nd order lowering -0.416754892079E-04 norm 8.36D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.005089186620185 Eigenvalues at current iteration: Root 1 : -126.334923133088700 Change is -0.000197894656637 DEMax= 1.98D-04 State 1 2nd order lowering -0.712926989419E-04 norm 9.99D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.007887210201628 Eigenvalues at current iteration: Root 1 : -126.335208922514600 Change is -0.000285789425845 DEMax= 2.86D-04 State 1 2nd order lowering -0.486594643285E-04 norm 8.47D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.003883044239989 Eigenvalues at current iteration: Root 1 : -126.335342012848500 Change is -0.000133090333975 DEMax= 1.33D-04 State 1 2nd order lowering -0.254712464434E-04 norm 6.31D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.003017110687748 Eigenvalues at current iteration: Root 1 : -126.335439069521300 Change is -0.000097056672772 DEMax= 9.71D-05 State 1 2nd order lowering -0.226646763123E-04 norm 5.92D-04 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.003151738691886 Eigenvalues at current iteration: Root 1 : -126.335536168002600 Change is -0.000097098481277 DEMax= 9.71D-05 State 1 2nd order lowering -0.267224858684E-04 norm 6.14D-04 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.002759334851329 Eigenvalues at current iteration: Root 1 : -126.335619449351700 Change is -0.000083281349134 DEMax= 8.33D-05 State 1 2nd order lowering -0.124999532842E-04 norm 4.35D-04 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.001227163691202 Eigenvalues at current iteration: Root 1 : -126.335655756090500 Change is -0.000036306738821 DEMax= 3.63D-05 State 1 2nd order lowering -0.668320376789E-05 norm 3.24D-04 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000904139753706 Eigenvalues at current iteration: Root 1 : -126.335681900554000 Change is -0.000026144463448 DEMax= 2.61D-05 State 1 2nd order lowering -0.690640772324E-05 norm 3.20D-04 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000949412767535 Eigenvalues at current iteration: Root 1 : -126.335708306804900 Change is -0.000026406250910 DEMax= 2.64D-05 State 1 2nd order lowering -0.584417903891E-05 norm 2.89D-04 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000694045451678 Eigenvalues at current iteration: Root 1 : -126.335724593607800 Change is -0.000016286802961 DEMax= 1.63D-05 State 1 2nd order lowering -0.269343302691E-05 norm 2.04D-04 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000510901641230 Eigenvalues at current iteration: Root 1 : -126.335733216540900 Change is -0.000008622933024 DEMax= 8.62D-06 State 1 2nd order lowering -0.206648501037E-05 norm 1.79D-04 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000713744184610 Eigenvalues at current iteration: Root 1 : -126.335742250107000 Change is -0.000009033566116 DEMax= 9.03D-06 State 1 2nd order lowering -0.243318444175E-05 norm 1.84D-04 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000654815163308 Eigenvalues at current iteration: Root 1 : -126.335749260670200 Change is -0.000007010563195 DEMax= 7.01D-06 State 1 2nd order lowering -0.112084549952E-05 norm 1.31D-04 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000407589621785 Eigenvalues at current iteration: Root 1 : -126.335752669902000 Change is -0.000003409231780 DEMax= 3.41D-06 State 1 2nd order lowering -0.914963413876E-06 norm 1.18D-04 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000616820368450 Eigenvalues at current iteration: Root 1 : -126.335756845467700 Change is -0.000004175565749 DEMax= 4.18D-06 State 1 2nd order lowering -0.113307009104E-05 norm 1.27D-04 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000603425791322 Eigenvalues at current iteration: Root 1 : -126.335760481042600 Change is -0.000003635574927 DEMax= 3.64D-06 State 1 2nd order lowering -0.772215356184E-06 norm 1.07D-04 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000444066195228 Eigenvalues at current iteration: Root 1 : -126.335762860274500 Change is -0.000002379231816 DEMax= 2.38D-06 State 1 2nd order lowering -0.463860119550E-06 norm 8.51D-05 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000378980694476 Eigenvalues at current iteration: Root 1 : -126.335764629434500 Change is -0.000001769160093 DEMax= 1.77D-06 State 1 2nd order lowering -0.487929987829E-06 norm 8.42D-05 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000405943293966 Eigenvalues at current iteration: Root 1 : -126.335766353290600 Change is -0.000001723856087 DEMax= 1.72D-06 State 1 2nd order lowering -0.301857979236E-06 norm 6.70D-05 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000226875579867 Eigenvalues at current iteration: Root 1 : -126.335767221091900 Change is -0.000000867801262 DEMax= 8.68D-07 State 1 2nd order lowering -0.191262882099E-06 norm 5.40D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000208811434445 Eigenvalues at current iteration: Root 1 : -126.335767930398800 Change is -0.000000709306931 DEMax= 7.09D-07 State 1 2nd order lowering -0.163257267951E-06 norm 5.00D-05 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000211353992408 Eigenvalues at current iteration: Root 1 : -126.335768584323900 Change is -0.000000653925113 DEMax= 6.54D-07 State 1 2nd order lowering -0.160817393656E-06 norm 4.85D-05 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000183934761681 Eigenvalues at current iteration: Root 1 : -126.335769123127900 Change is -0.000000538803960 DEMax= 5.39D-07 State 1 2nd order lowering -0.105134555734E-06 norm 3.99D-05 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000123109521163 Eigenvalues at current iteration: Root 1 : -126.335769471362800 Change is -0.000000348234920 DEMax= 3.48D-07 State 1 2nd order lowering -0.794462603222E-07 norm 3.50D-05 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000118589067159 Eigenvalues at current iteration: Root 1 : -126.335769805299900 Change is -0.000000333937038 DEMax= 3.34D-07 State 1 2nd order lowering -0.782536862692E-07 norm 3.38D-05 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000101985575591 Eigenvalues at current iteration: Root 1 : -126.335770053215600 Change is -0.000000247915722 DEMax= 2.48D-07 State 1 2nd order lowering -0.429247937478E-07 norm 2.55D-05 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000073093243481 Eigenvalues at current iteration: Root 1 : -126.335770187491900 Change is -0.000000134276362 DEMax= 1.34D-07 State 1 2nd order lowering -0.337577943610E-07 norm 2.28D-05 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000105436118086 Eigenvalues at current iteration: Root 1 : -126.335770337446000 Change is -0.000000149954019 DEMax= 1.50D-07 State 1 2nd order lowering -0.393455972904E-07 norm 2.42D-05 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000127330522478 Eigenvalues at current iteration: Root 1 : -126.335770491568000 Change is -0.000000154122034 DEMax= 1.54D-07 State 1 2nd order lowering -0.308752406545E-07 norm 2.13D-05 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000089387628490 Eigenvalues at current iteration: Root 1 : -126.335770584448900 Change is -0.000000092880867 DEMax= 9.29D-08 State 1 2nd order lowering -0.201031071052E-07 norm 1.77D-05 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000095893619796 Eigenvalues at current iteration: Root 1 : -126.335770667883600 Change is -0.000000083434770 DEMax= 8.34D-08 State 1 2nd order lowering -0.232448006512E-07 norm 1.84D-05 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000113666187059 Eigenvalues at current iteration: Root 1 : -126.335770756075200 Change is -0.000000088191527 DEMax= 8.82D-08 State 1 2nd order lowering -0.172494147420E-07 norm 1.62D-05 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000082610481177 Eigenvalues at current iteration: Root 1 : -126.335770813381000 Change is -0.000000057305826 DEMax= 5.73D-08 State 1 2nd order lowering -0.134293511411E-07 norm 1.43D-05 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000084377569832 Eigenvalues at current iteration: Root 1 : -126.335770865990200 Change is -0.000000052609167 DEMax= 5.26D-08 State 1 2nd order lowering -0.131077356926E-07 norm 1.39D-05 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000077325098378 Eigenvalues at current iteration: Root 1 : -126.335770910603100 Change is -0.000000044612932 DEMax= 4.46D-08 State 1 2nd order lowering -0.919025091961E-08 norm 1.17D-05 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000057248164921 Eigenvalues at current iteration: Root 1 : -126.335770941224400 Change is -0.000000030621308 DEMax= 3.06D-08 State 1 2nd order lowering -0.614639385179E-08 norm 9.70D-06 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000044282452399 Eigenvalues at current iteration: Root 1 : -126.335770963130100 Change is -0.000000021905663 DEMax= 2.19D-08 State 1 2nd order lowering -0.506882043333E-08 norm 8.69D-06 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000038776384133 Eigenvalues at current iteration: Root 1 : -126.335770981103400 Change is -0.000000017973363 DEMax= 1.80D-08 State 1 2nd order lowering -0.373041125516E-08 norm 7.47D-06 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000028153561520 Eigenvalues at current iteration: Root 1 : -126.335770993428600 Change is -0.000000012325131 DEMax= 1.23D-08 State 1 2nd order lowering -0.264124599064E-08 norm 6.34D-06 Iteration 54 internal iteration 54 dimension is 54 Root 1 not converged, maximum delta is 0.000022979628687 Eigenvalues at current iteration: Root 1 : -126.335771002978600 Change is -0.000000009550035 DEMax= 9.55D-09 State 1 2nd order lowering -0.214512766930E-08 norm 5.68D-06 Iteration 55 internal iteration 55 dimension is 55 Root 1 not converged, maximum delta is 0.000019097297364 Eigenvalues at current iteration: Root 1 : -126.335771010606100 Change is -0.000000007627463 DEMax= 7.63D-09 State 1 2nd order lowering -0.153263470762E-08 norm 4.77D-06 Iteration 56 internal iteration 56 dimension is 56 Root 1 not converged, maximum delta is 0.000012339560756 Eigenvalues at current iteration: Root 1 : -126.335771015383000 Change is -0.000000004776965 DEMax= 4.78D-09 State 1 2nd order lowering -0.891905598081E-09 norm 3.65D-06 Iteration 57 internal iteration 57 dimension is 57 Root 1 not converged, maximum delta is 0.000007263271591 Eigenvalues at current iteration: Root 1 : -126.335771018112400 Change is -0.000000002729394 DEMax= 2.73D-09 State 1 2nd order lowering -0.545108107890E-09 norm 2.88D-06 Iteration 58 internal iteration 58 dimension is 58 Root 1 not converged, maximum delta is 0.000006056596874 Eigenvalues at current iteration: Root 1 : -126.335771019978300 Change is -0.000000001865899 DEMax= 1.87D-09 State 1 2nd order lowering -0.375014485379E-09 norm 2.35D-06 Iteration 59 internal iteration 59 dimension is 59 Root 1 not converged, maximum delta is 0.000004794522966 Eigenvalues at current iteration: Root 1 : -126.335771021100600 Change is -0.000000001122260 DEMax= 1.12D-09 State 1 2nd order lowering -0.193015240980E-09 norm 1.72D-06 Iteration 60 internal iteration 60 dimension is 60 Root 1 not converged, maximum delta is 0.000003733845971 Eigenvalues at current iteration: Root 1 : -126.335771021731400 Change is -0.000000000630862 DEMax= 6.31D-10 State 1 2nd order lowering -0.142789293509E-09 norm 1.47D-06 Iteration 61 internal iteration 61 dimension is 61 Root 1 not converged, maximum delta is 0.000004038676612 Eigenvalues at current iteration: Root 1 : -126.335771022250800 Change is -0.000000000519407 DEMax= 5.19D-10 State 1 2nd order lowering -0.112948841112E-09 norm 1.30D-06 Iteration 62 internal iteration 62 dimension is 62 Root 1 not converged, maximum delta is 0.000003769419604 Eigenvalues at current iteration: Root 1 : -126.335771022642700 Change is -0.000000000391822 DEMax= 3.92D-10 State 1 2nd order lowering -0.778019360377E-10 norm 1.09D-06 Iteration 63 internal iteration 63 dimension is 63 Root 1 not converged, maximum delta is 0.000003050707279 Eigenvalues at current iteration: Root 1 : -126.335771022904400 Change is -0.000000000261764 DEMax= 2.62D-10 State 1 2nd order lowering -0.599543594088E-10 norm 9.55D-07 Iteration 64 internal iteration 64 dimension is 64 Root 1 not converged, maximum delta is 0.000003150750086 Eigenvalues at current iteration: Root 1 : -126.335771023135400 Change is -0.000000000230926 DEMax= 2.31D-10 State 1 2nd order lowering -0.463804309550E-10 norm 8.24D-07 Iteration 65 internal iteration 65 dimension is 65 Root 1 not converged, maximum delta is 0.000002101432356 Eigenvalues at current iteration: Root 1 : -126.335771023271800 Change is -0.000000000136438 DEMax= 1.36D-10 State 1 2nd order lowering -0.258973993645E-10 norm 6.31D-07 Iteration 66 internal iteration 66 dimension is 66 Root 1 not converged, maximum delta is 0.000001590496370 Eigenvalues at current iteration: Root 1 : -126.335771023362400 Change is -0.000000000090580 DEMax= 9.06D-11 State 1 2nd order lowering -0.200141633569E-10 norm 5.47D-07 Iteration 67 internal iteration 67 dimension is 67 Root 1 not converged, maximum delta is 0.000001326336730 Eigenvalues at current iteration: Root 1 : -126.335771023430400 Change is -0.000000000068027 DEMax= 6.80D-11 State 1 2nd order lowering -0.149080849483E-10 norm 4.70D-07 Iteration 68 internal iteration 68 dimension is 68 Root 1 not converged, maximum delta is 0.000001120136654 Eigenvalues at current iteration: Root 1 : -126.335771023479000 Change is -0.000000000048587 DEMax= 4.86D-11 State 1 2nd order lowering -0.854354766211E-11 norm 3.59D-07 Iteration 69 internal iteration 69 dimension is 69 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.335771023505300 Change is -0.000000000026290 DEMax= 2.63D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.3357710235 Full Convergence on CI vector ITN= 2 MaxIt=*** E= -126.3357710235 DE=-2.24D-01 Acc= 1.00D-10 Lan= 69 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.3357710 ( 1) 0.8101030 ( 435)-0.3080835 ( 407) 0.1576232 ( 443)-0.1530521 ( 467) 0.1530521 ( 10)-0.1436061 ( 45)-0.1436061 ( 410) 0.1369380 ( 415)-0.1369380 ( 40) 0.1138169 ( 1275) 0.0780363 ( 666) 0.0780363 ( 22)-0.0746444 ( 67) 0.0746444 ( 48) 0.0720462 ( 37) 0.0665703 ( 7)-0.0665703 ( 525) 0.0659970 ( 1261)-0.0635394 ( 465)-0.0473738 ( 496)-0.0473738 ( 1244)-0.0433354 ( 649) 0.0433354 ( 172)-0.0417707 ( 190) 0.0414421 ( 36)-0.0366618 ( 3)-0.0366618 ( 1310)-0.0362001 ( 795) 0.0334381 ( 1499)-0.0334381 ( 497) 0.0327927 ( 1234) 0.0300956 ( 634) 0.0300956 ( 505) 0.0298839 ( 500)-0.0298839 ( 2109) 0.0273392 ( 2145)-0.0269836 ( 770)-0.0248277 ( 1407) 0.0248277 ( 3829) 0.0202478 ( 446) 0.0198258 ( 470)-0.0198258 ( 1229)-0.0197310 ( 639)-0.0197310 ( 3606) 0.0196307 ( 3620)-0.0196307 ( 2081)-0.0190891 ( 3599) 0.0187140 ( 1590) 0.0185876 ( 982) 0.0185876 ( 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 : -126.310854973394000 DEMax= 0.00D+00 State 1 2nd order lowering -0.211898069901E-02 norm 6.41D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.033482719891499 Eigenvalues at current iteration: Root 1 : -126.342633378820300 Change is -0.031778405426266 DEMax= 3.18D-02 State 1 2nd order lowering -0.407075783125E-02 norm 8.25D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.027388709744082 Eigenvalues at current iteration: Root 1 : -126.362947683320400 Change is -0.020314304500133 DEMax= 2.03D-02 State 1 2nd order lowering -0.119696072715E-02 norm 4.32D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.005521363651478 Eigenvalues at current iteration: Root 1 : -126.366095167535800 Change is -0.003147484215404 DEMax= 3.15D-03 State 1 2nd order lowering -0.389289101604E-03 norm 2.62D-03 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.009007204015453 Eigenvalues at current iteration: Root 1 : -126.369339098611600 Change is -0.003243931075716 DEMax= 3.24D-03 State 1 2nd order lowering -0.454704075961E-03 norm 2.76D-03 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.009278660278512 Eigenvalues at current iteration: Root 1 : -126.371827391116000 Change is -0.002488292504481 DEMax= 2.49D-03 State 1 2nd order lowering -0.310527993944E-03 norm 2.18D-03 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.004553854595041 Eigenvalues at current iteration: Root 1 : -126.372699923165300 Change is -0.000872532049257 DEMax= 8.73D-04 State 1 2nd order lowering -0.814244299812E-04 norm 1.20D-03 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.005087789560022 Eigenvalues at current iteration: Root 1 : -126.373175206301800 Change is -0.000475283136524 DEMax= 4.75D-04 State 1 2nd order lowering -0.138821532586E-03 norm 1.43D-03 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.007307533242943 Eigenvalues at current iteration: Root 1 : -126.373719949882400 Change is -0.000544743580605 DEMax= 5.45D-04 State 1 2nd order lowering -0.117759400684E-03 norm 1.27D-03 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.004197649209918 Eigenvalues at current iteration: Root 1 : -126.373988091354100 Change is -0.000268141471722 DEMax= 2.68D-04 State 1 2nd order lowering -0.403249711758E-04 norm 7.98D-04 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.002852909707334 Eigenvalues at current iteration: Root 1 : -126.374125985947900 Change is -0.000137894593749 DEMax= 1.38D-04 State 1 2nd order lowering -0.311702960599E-04 norm 7.01D-04 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.003742211729514 Eigenvalues at current iteration: Root 1 : -126.374268515808400 Change is -0.000142529860469 DEMax= 1.43D-04 State 1 2nd order lowering -0.370501767159E-04 norm 7.33D-04 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.003747378115898 Eigenvalues at current iteration: Root 1 : -126.374392508431400 Change is -0.000123992623031 DEMax= 1.24D-04 State 1 2nd order lowering -0.209411246305E-04 norm 5.53D-04 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.001949927059010 Eigenvalues at current iteration: Root 1 : -126.374446483148500 Change is -0.000053974717105 DEMax= 5.40D-05 State 1 2nd order lowering -0.108056886351E-04 norm 4.17D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.002284770193962 Eigenvalues at current iteration: Root 1 : -126.374495791193000 Change is -0.000049308044467 DEMax= 4.93D-05 State 1 2nd order lowering -0.134956893159E-04 norm 4.39D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.002242639648241 Eigenvalues at current iteration: Root 1 : -126.374538022675600 Change is -0.000042231482624 DEMax= 4.22D-05 State 1 2nd order lowering -0.985396218861E-05 norm 3.84D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.002076142054831 Eigenvalues at current iteration: Root 1 : -126.374572407401500 Change is -0.000034384725950 DEMax= 3.44D-05 State 1 2nd order lowering -0.693972356236E-05 norm 3.23D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.001499417710170 Eigenvalues at current iteration: Root 1 : -126.374594387052600 Change is -0.000021979651052 DEMax= 2.20D-05 State 1 2nd order lowering -0.540269597016E-05 norm 2.93D-04 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.002168213970643 Eigenvalues at current iteration: Root 1 : -126.374622778499600 Change is -0.000028391447032 DEMax= 2.84D-05 State 1 2nd order lowering -0.894314804407E-05 norm 3.50D-04 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.002178367316353 Eigenvalues at current iteration: Root 1 : -126.374649987259500 Change is -0.000027208759917 DEMax= 2.72D-05 State 1 2nd order lowering -0.423960406455E-05 norm 2.56D-04 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.001127878875687 Eigenvalues at current iteration: Root 1 : -126.374663167931500 Change is -0.000013180671942 DEMax= 1.32D-05 State 1 2nd order lowering -0.275025167400E-05 norm 2.08D-04 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.001044206740614 Eigenvalues at current iteration: Root 1 : -126.374674474424400 Change is -0.000011306492894 DEMax= 1.13D-05 State 1 2nd order lowering -0.300173552083E-05 norm 2.11D-04 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.001096249838475 Eigenvalues at current iteration: Root 1 : -126.374685771996400 Change is -0.000011297572058 DEMax= 1.13D-05 State 1 2nd order lowering -0.215889272071E-05 norm 1.75D-04 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000540208146890 Eigenvalues at current iteration: Root 1 : -126.374691110836200 Change is -0.000005338839770 DEMax= 5.34D-06 State 1 2nd order lowering -0.765811044232E-06 norm 1.11D-04 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000314482184643 Eigenvalues at current iteration: Root 1 : -126.374693979407000 Change is -0.000002868570760 DEMax= 2.87D-06 State 1 2nd order lowering -0.750076422188E-06 norm 1.06D-04 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000369897458542 Eigenvalues at current iteration: Root 1 : -126.374697105906400 Change is -0.000003126499422 DEMax= 3.13D-06 State 1 2nd order lowering -0.722562061092E-06 norm 1.02D-04 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000312247523645 Eigenvalues at current iteration: Root 1 : -126.374699250632600 Change is -0.000002144726196 DEMax= 2.14D-06 State 1 2nd order lowering -0.382177289233E-06 norm 7.68D-05 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000247243403362 Eigenvalues at current iteration: Root 1 : -126.374700547157300 Change is -0.000001296524715 DEMax= 1.30D-06 State 1 2nd order lowering -0.278604357749E-06 norm 6.59D-05 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000282482254609 Eigenvalues at current iteration: Root 1 : -126.374701697438600 Change is -0.000001150281250 DEMax= 1.15D-06 State 1 2nd order lowering -0.309746969612E-06 norm 6.73D-05 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000315562290608 Eigenvalues at current iteration: Root 1 : -126.374702792317000 Change is -0.000001094878399 DEMax= 1.09D-06 State 1 2nd order lowering -0.199402662333E-06 norm 5.39D-05 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000183004146087 Eigenvalues at current iteration: Root 1 : -126.374703325624600 Change is -0.000000533307656 DEMax= 5.33D-07 State 1 2nd order lowering -0.969032601312E-07 norm 3.93D-05 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000180276196009 Eigenvalues at current iteration: Root 1 : -126.374703732620200 Change is -0.000000406995554 DEMax= 4.07D-07 State 1 2nd order lowering -0.107235575847E-06 norm 3.99D-05 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000208822056362 Eigenvalues at current iteration: Root 1 : -126.374704133047400 Change is -0.000000400427197 DEMax= 4.00D-07 State 1 2nd order lowering -0.875425137445E-07 norm 3.61D-05 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000172654917891 Eigenvalues at current iteration: Root 1 : -126.374704420475900 Change is -0.000000287428577 DEMax= 2.87D-07 State 1 2nd order lowering -0.558496479613E-07 norm 2.90D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000123417851485 Eigenvalues at current iteration: Root 1 : -126.374704596529700 Change is -0.000000176053760 DEMax= 1.76D-07 State 1 2nd order lowering -0.433167984990E-07 norm 2.61D-05 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000177848998797 Eigenvalues at current iteration: Root 1 : -126.374704817152300 Change is -0.000000220622582 DEMax= 2.21D-07 State 1 2nd order lowering -0.464884672525E-07 norm 2.58D-05 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000109690466122 Eigenvalues at current iteration: Root 1 : -126.374704943416900 Change is -0.000000126264624 DEMax= 1.26D-07 State 1 2nd order lowering -0.223154671370E-07 norm 1.85D-05 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000071523832846 Eigenvalues at current iteration: Root 1 : -126.374705018529900 Change is -0.000000075112951 DEMax= 7.51D-08 State 1 2nd order lowering -0.168141921258E-07 norm 1.60D-05 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000065366880830 Eigenvalues at current iteration: Root 1 : -126.374705082484000 Change is -0.000000063954175 DEMax= 6.40D-08 State 1 2nd order lowering -0.148518852004E-07 norm 1.49D-05 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000055497449938 Eigenvalues at current iteration: Root 1 : -126.374705134808600 Change is -0.000000052324538 DEMax= 5.23D-08 State 1 2nd order lowering -0.995797488371E-08 norm 1.23D-05 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000035617075792 Eigenvalues at current iteration: Root 1 : -126.374705168054600 Change is -0.000000033246025 DEMax= 3.32D-08 State 1 2nd order lowering -0.797027195991E-08 norm 1.11D-05 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000039669866458 Eigenvalues at current iteration: Root 1 : -126.374705200755300 Change is -0.000000032700754 DEMax= 3.27D-08 State 1 2nd order lowering -0.840043850276E-08 norm 1.12D-05 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000046894311800 Eigenvalues at current iteration: Root 1 : -126.374705232443800 Change is -0.000000031688415 DEMax= 3.17D-08 State 1 2nd order lowering -0.605540018566E-08 norm 9.59D-06 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000035715310758 Eigenvalues at current iteration: Root 1 : -126.374705252154100 Change is -0.000000019710313 DEMax= 1.97D-08 State 1 2nd order lowering -0.465482716061E-08 norm 8.46D-06 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000042621207666 Eigenvalues at current iteration: Root 1 : -126.374705271434400 Change is -0.000000019280336 DEMax= 1.93D-08 State 1 2nd order lowering -0.521114071311E-08 norm 8.80D-06 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000051631393183 Eigenvalues at current iteration: Root 1 : -126.374705291910300 Change is -0.000000020475866 DEMax= 2.05D-08 State 1 2nd order lowering -0.457354560994E-08 norm 8.22D-06 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000041498042596 Eigenvalues at current iteration: Root 1 : -126.374705306649900 Change is -0.000000014739612 DEMax= 1.47D-08 State 1 2nd order lowering -0.277665206310E-08 norm 6.63D-06 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000036003535635 Eigenvalues at current iteration: Root 1 : -126.374705317842400 Change is -0.000000011192483 DEMax= 1.12D-08 State 1 2nd order lowering -0.291518959856E-08 norm 6.56D-06 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000037434544374 Eigenvalues at current iteration: Root 1 : -126.374705328450300 Change is -0.000000010607948 DEMax= 1.06D-08 State 1 2nd order lowering -0.216430620640E-08 norm 5.67D-06 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000026026808237 Eigenvalues at current iteration: Root 1 : -126.374705335205800 Change is -0.000000006755471 DEMax= 6.76D-09 State 1 2nd order lowering -0.127144085747E-08 norm 4.38D-06 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000017174781787 Eigenvalues at current iteration: Root 1 : -126.374705339207900 Change is -0.000000004002146 DEMax= 4.00D-09 State 1 2nd order lowering -0.834598974905E-09 norm 3.62D-06 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000017074232167 Eigenvalues at current iteration: Root 1 : -126.374705342731500 Change is -0.000000003523539 DEMax= 3.52D-09 State 1 2nd order lowering -0.878579593576E-09 norm 3.61D-06 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000016854902750 Eigenvalues at current iteration: Root 1 : -126.374705345931600 Change is -0.000000003200128 DEMax= 3.20D-09 State 1 2nd order lowering -0.625786072689E-09 norm 3.07D-06 Iteration 54 internal iteration 54 dimension is 54 Root 1 not converged, maximum delta is 0.000011403901179 Eigenvalues at current iteration: Root 1 : -126.374705347926400 Change is -0.000000001994835 DEMax= 1.99D-09 State 1 2nd order lowering -0.427934470756E-09 norm 2.54D-06 Iteration 55 internal iteration 55 dimension is 55 Root 1 not converged, maximum delta is 0.000009228627453 Eigenvalues at current iteration: Root 1 : -126.374705349407200 Change is -0.000000001480743 DEMax= 1.48D-09 State 1 2nd order lowering -0.314873570614E-09 norm 2.18D-06 Iteration 56 internal iteration 56 dimension is 56 Root 1 not converged, maximum delta is 0.000007516404119 Eigenvalues at current iteration: Root 1 : -126.374705350516400 Change is -0.000000001109200 DEMax= 1.11D-09 State 1 2nd order lowering -0.201749274341E-09 norm 1.75D-06 Iteration 57 internal iteration 57 dimension is 57 Root 1 not converged, maximum delta is 0.000004700443269 Eigenvalues at current iteration: Root 1 : -126.374705351149300 Change is -0.000000000632909 DEMax= 6.33D-10 State 1 2nd order lowering -0.126148990885E-09 norm 1.39D-06 Iteration 58 internal iteration 58 dimension is 58 Root 1 not converged, maximum delta is 0.000003689206069 Eigenvalues at current iteration: Root 1 : -126.374705351595500 Change is -0.000000000446221 DEMax= 4.46D-10 State 1 2nd order lowering -0.105431093449E-09 norm 1.25D-06 Iteration 59 internal iteration 59 dimension is 59 Root 1 not converged, maximum delta is 0.000003229821494 Eigenvalues at current iteration: Root 1 : -126.374705351951100 Change is -0.000000000355627 DEMax= 3.56D-10 State 1 2nd order lowering -0.689479296266E-10 norm 1.03D-06 Iteration 60 internal iteration 60 dimension is 60 Root 1 not converged, maximum delta is 0.000002395652427 Eigenvalues at current iteration: Root 1 : -126.374705352189400 Change is -0.000000000238217 DEMax= 2.38D-10 State 1 2nd order lowering -0.531037600532E-10 norm 8.97D-07 Iteration 61 internal iteration 61 dimension is 61 Root 1 not converged, maximum delta is 0.000002099845295 Eigenvalues at current iteration: Root 1 : -126.374705352379600 Change is -0.000000000190198 DEMax= 1.90D-10 State 1 2nd order lowering -0.424848850387E-10 norm 7.98D-07 Iteration 62 internal iteration 62 dimension is 62 Root 1 not converged, maximum delta is 0.000001931692680 Eigenvalues at current iteration: Root 1 : -126.374705352526500 Change is -0.000000000146983 DEMax= 1.47D-10 State 1 2nd order lowering -0.316935454257E-10 norm 6.90D-07 Iteration 63 internal iteration 63 dimension is 63 Root 1 not converged, maximum delta is 0.000001709589574 Eigenvalues at current iteration: Root 1 : -126.374705352633000 Change is -0.000000000106510 DEMax= 1.07D-10 State 1 2nd order lowering -0.215474164323E-10 norm 5.74D-07 Iteration 64 internal iteration 64 dimension is 64 Root 1 not converged, maximum delta is 0.000001448672265 Eigenvalues at current iteration: Root 1 : -126.374705352707800 Change is -0.000000000074721 DEMax= 7.47D-11 State 1 2nd order lowering -0.164662382483E-10 norm 4.97D-07 Iteration 65 internal iteration 65 dimension is 65 Root 1 not converged, maximum delta is 0.000001266361740 Eigenvalues at current iteration: Root 1 : -126.374705352763800 Change is -0.000000000056048 DEMax= 5.60D-11 State 1 2nd order lowering -0.112171262152E-10 norm 4.08D-07 Iteration 66 internal iteration 66 dimension is 66 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.374705352798100 Change is -0.000000000034277 DEMax= 3.43D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.3747053528 Full Convergence on CI vector ITN= 3 MaxIt=*** E= -126.3747053528 DE=-3.89D-02 Acc= 1.00D-10 Lan= 66 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.3747054 ( 1) 0.8228640 ( 435)-0.3369224 ( 443)-0.1594759 ( 467) 0.1594759 ( 45)-0.1511414 ( 10)-0.1511414 ( 415)-0.1454845 ( 410) 0.1454845 ( 40) 0.1195429 ( 1275) 0.0853440 ( 666) 0.0853440 ( 48) 0.0758882 ( 1261)-0.0683648 ( 465)-0.0460404 ( 496)-0.0460404 ( 190) 0.0437969 ( 172)-0.0436547 ( 1244)-0.0436500 ( 649) 0.0436500 ( 1310)-0.0406303 ( 36)-0.0363610 ( 3)-0.0363610 ( 795) 0.0361650 ( 1499)-0.0361650 ( 2145)-0.0298686 ( 2109) 0.0277344 ( 2116)-0.0225920 ( 2130) 0.0225920 ( 407) 0.0221068 ( 3606) 0.0202430 ( 3620)-0.0202430 ( 659) 0.0185732 ( 1254)-0.0185732 ( 37) 0.0171689 ( 7)-0.0171689 ( 631) 0.0139915 ( 1226)-0.0139915 ( 2081)-0.0130047 ( 6)-0.0129508 ( 55)-0.0129508 ( 175)-0.0115139 ( 180) 0.0115139 ( 505) 0.0113685 ( 500)-0.0113685 ( 9878) 0.0113157 ( 10013)-0.0113157 ( 788) 0.0107672 ( 1487)-0.0107672 ( 450) 0.0107672 ( 479)-0.0107672 ( 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 : -126.389828575247900 DEMax= 0.00D+00 State 1 2nd order lowering -0.531180280359E-03 norm 3.15D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.006254698588806 Eigenvalues at current iteration: Root 1 : -126.393911046272700 Change is -0.004082471024844 DEMax= 4.08D-03 State 1 2nd order lowering -0.740311209408E-03 norm 3.36D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.005200520311505 Eigenvalues at current iteration: Root 1 : -126.396438732249500 Change is -0.002527685976787 DEMax= 2.53D-03 State 1 2nd order lowering -0.185077711713E-03 norm 1.72D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001374080249964 Eigenvalues at current iteration: Root 1 : -126.396997748821600 Change is -0.000559016572126 DEMax= 5.59D-04 State 1 2nd order lowering -0.316803524487E-04 norm 7.56D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.001664037829788 Eigenvalues at current iteration: Root 1 : -126.397224542558600 Change is -0.000226793736971 DEMax= 2.27D-04 State 1 2nd order lowering -0.431448915898E-04 norm 8.10D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.001316355370353 Eigenvalues at current iteration: Root 1 : -126.397374397020800 Change is -0.000149854462180 DEMax= 1.50D-04 State 1 2nd order lowering -0.134835221970E-04 norm 4.68D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000499358395735 Eigenvalues at current iteration: Root 1 : -126.397420473315300 Change is -0.000046076294538 DEMax= 4.61D-05 State 1 2nd order lowering -0.576893270597E-05 norm 3.06D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000475872843016 Eigenvalues at current iteration: Root 1 : -126.397443117091900 Change is -0.000022643776546 DEMax= 2.26D-05 State 1 2nd order lowering -0.611002873390E-05 norm 2.99D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000693882980509 Eigenvalues at current iteration: Root 1 : -126.397465795833800 Change is -0.000022678741956 DEMax= 2.27D-05 State 1 2nd order lowering -0.502885059775E-05 norm 2.70D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000633889062838 Eigenvalues at current iteration: Root 1 : -126.397481141400800 Change is -0.000015345566950 DEMax= 1.53D-05 State 1 2nd order lowering -0.193644905174E-05 norm 1.77D-04 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000480371791170 Eigenvalues at current iteration: Root 1 : -126.397488324766300 Change is -0.000007183365469 DEMax= 7.18D-06 State 1 2nd order lowering -0.200776180801E-05 norm 1.74D-04 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000805082219327 Eigenvalues at current iteration: Root 1 : -126.397497271590100 Change is -0.000008946823840 DEMax= 8.95D-06 State 1 2nd order lowering -0.261954847588E-05 norm 1.94D-04 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000964224216403 Eigenvalues at current iteration: Root 1 : -126.397506390531800 Change is -0.000009118941733 DEMax= 9.12D-06 State 1 2nd order lowering -0.210450406471E-05 norm 1.79D-04 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000976456372603 Eigenvalues at current iteration: Root 1 : -126.397514373455000 Change is -0.000007982923179 DEMax= 7.98D-06 State 1 2nd order lowering -0.147647404784E-05 norm 1.54D-04 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000992717655930 Eigenvalues at current iteration: Root 1 : -126.397521390804600 Change is -0.000007017349574 DEMax= 7.02D-06 State 1 2nd order lowering -0.213330110162E-05 norm 1.73D-04 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.001096568763759 Eigenvalues at current iteration: Root 1 : -126.397528624706700 Change is -0.000007233902124 DEMax= 7.23D-06 State 1 2nd order lowering -0.124927178634E-05 norm 1.37D-04 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000627739972147 Eigenvalues at current iteration: Root 1 : -126.397532481965500 Change is -0.000003857258818 DEMax= 3.86D-06 State 1 2nd order lowering -0.832784644876E-06 norm 1.13D-04 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000534519532535 Eigenvalues at current iteration: Root 1 : -126.397535549448100 Change is -0.000003067482581 DEMax= 3.07D-06 State 1 2nd order lowering -0.652064626473E-06 norm 1.00D-04 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000465008066188 Eigenvalues at current iteration: Root 1 : -126.397538086627000 Change is -0.000002537178844 DEMax= 2.54D-06 State 1 2nd order lowering -0.650549736419E-06 norm 9.60D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000360318625784 Eigenvalues at current iteration: Root 1 : -126.397540009196300 Change is -0.000001922569396 DEMax= 1.92D-06 State 1 2nd order lowering -0.357458908889E-06 norm 7.41D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000239964251150 Eigenvalues at current iteration: Root 1 : -126.397541234308300 Change is -0.000001225112001 DEMax= 1.23D-06 State 1 2nd order lowering -0.306273093335E-06 norm 6.78D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000268850105370 Eigenvalues at current iteration: Root 1 : -126.397542404492200 Change is -0.000001170183808 DEMax= 1.17D-06 State 1 2nd order lowering -0.263400696629E-06 norm 6.25D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000229641552952 Eigenvalues at current iteration: Root 1 : -126.397543274331000 Change is -0.000000869838829 DEMax= 8.70D-07 State 1 2nd order lowering -0.191188468935E-06 norm 5.29D-05 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000178401750797 Eigenvalues at current iteration: Root 1 : -126.397543861193300 Change is -0.000000586862285 DEMax= 5.87D-07 State 1 2nd order lowering -0.125276120963E-06 norm 4.40D-05 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000180831011543 Eigenvalues at current iteration: Root 1 : -126.397544370001000 Change is -0.000000508807716 DEMax= 5.09D-07 State 1 2nd order lowering -0.125632534954E-06 norm 4.33D-05 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000186156108339 Eigenvalues at current iteration: Root 1 : -126.397544839853300 Change is -0.000000469852338 DEMax= 4.70D-07 State 1 2nd order lowering -0.910579320871E-07 norm 3.65D-05 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000114759307107 Eigenvalues at current iteration: Root 1 : -126.397545102431900 Change is -0.000000262578538 DEMax= 2.63D-07 State 1 2nd order lowering -0.511715241358E-07 norm 2.81D-05 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000097713212543 Eigenvalues at current iteration: Root 1 : -126.397545294950000 Change is -0.000000192518186 DEMax= 1.93D-07 State 1 2nd order lowering -0.510008953656E-07 norm 2.75D-05 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000120205651576 Eigenvalues at current iteration: Root 1 : -126.397545489668900 Change is -0.000000194718837 DEMax= 1.95D-07 State 1 2nd order lowering -0.369032685335E-07 norm 2.37D-05 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000095274707784 Eigenvalues at current iteration: Root 1 : -126.397545616606000 Change is -0.000000126937124 DEMax= 1.27D-07 State 1 2nd order lowering -0.289885882069E-07 norm 2.08D-05 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000091543376906 Eigenvalues at current iteration: Root 1 : -126.397545718253200 Change is -0.000000101647146 DEMax= 1.02D-07 State 1 2nd order lowering -0.266300345316E-07 norm 2.01D-05 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000118749121827 Eigenvalues at current iteration: Root 1 : -126.397545832148600 Change is -0.000000113895425 DEMax= 1.14D-07 State 1 2nd order lowering -0.245346755300E-07 norm 1.89D-05 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000085264072556 Eigenvalues at current iteration: Root 1 : -126.397545905278800 Change is -0.000000073130224 DEMax= 7.31D-08 State 1 2nd order lowering -0.131946938467E-07 norm 1.43D-05 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000066742748610 Eigenvalues at current iteration: Root 1 : -126.397545954592600 Change is -0.000000049313769 DEMax= 4.93D-08 State 1 2nd order lowering -0.120739408428E-07 norm 1.34D-05 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000067731634302 Eigenvalues at current iteration: Root 1 : -126.397545999082500 Change is -0.000000044489937 DEMax= 4.45D-08 State 1 2nd order lowering -0.102114322920E-07 norm 1.23D-05 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000059981146726 Eigenvalues at current iteration: Root 1 : -126.397546034793900 Change is -0.000000035711437 DEMax= 3.57D-08 State 1 2nd order lowering -0.732582341881E-08 norm 1.05D-05 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000045932065725 Eigenvalues at current iteration: Root 1 : -126.397546059650800 Change is -0.000000024856860 DEMax= 2.49D-08 State 1 2nd order lowering -0.562121456398E-08 norm 9.28D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000046097363424 Eigenvalues at current iteration: Root 1 : -126.397546082485100 Change is -0.000000022834271 DEMax= 2.28D-08 State 1 2nd order lowering -0.474300442670E-08 norm 8.30D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000029896452813 Eigenvalues at current iteration: Root 1 : -126.397546096282300 Change is -0.000000013797205 DEMax= 1.38D-08 State 1 2nd order lowering -0.270147168011E-08 norm 6.39D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000021816354055 Eigenvalues at current iteration: Root 1 : -126.397546105495200 Change is -0.000000009212954 DEMax= 9.21D-09 State 1 2nd order lowering -0.207032256733E-08 norm 5.62D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000021307094651 Eigenvalues at current iteration: Root 1 : -126.397546113753500 Change is -0.000000008258269 DEMax= 8.26D-09 State 1 2nd order lowering -0.196330355855E-08 norm 5.39D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000019889499455 Eigenvalues at current iteration: Root 1 : -126.397546120566700 Change is -0.000000006813167 DEMax= 6.81D-09 State 1 2nd order lowering -0.145478530544E-08 norm 4.66D-06 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000017753973301 Eigenvalues at current iteration: Root 1 : -126.397546125501600 Change is -0.000000004934890 DEMax= 4.93D-09 State 1 2nd order lowering -0.113167718370E-08 norm 4.12D-06 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000017752605122 Eigenvalues at current iteration: Root 1 : -126.397546129660000 Change is -0.000000004158451 DEMax= 4.16D-09 State 1 2nd order lowering -0.957918404687E-09 norm 3.77D-06 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000016590569454 Eigenvalues at current iteration: Root 1 : -126.397546133027600 Change is -0.000000003367632 DEMax= 3.37D-09 State 1 2nd order lowering -0.638732313504E-09 norm 3.12D-06 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000012159097825 Eigenvalues at current iteration: Root 1 : -126.397546135194000 Change is -0.000000002166402 DEMax= 2.17D-09 State 1 2nd order lowering -0.521959173880E-09 norm 2.81D-06 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000012809160099 Eigenvalues at current iteration: Root 1 : -126.397546137246800 Change is -0.000000002052715 DEMax= 2.05D-09 State 1 2nd order lowering -0.463412002365E-09 norm 2.61D-06 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000010256974157 Eigenvalues at current iteration: Root 1 : -126.397546138773200 Change is -0.000000001526388 DEMax= 1.53D-09 State 1 2nd order lowering -0.303263309517E-09 norm 2.12D-06 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000006889724577 Eigenvalues at current iteration: Root 1 : -126.397546139730000 Change is -0.000000000956859 DEMax= 9.57D-10 State 1 2nd order lowering -0.174552580022E-09 norm 1.65D-06 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000005167129309 Eigenvalues at current iteration: Root 1 : -126.397546140394600 Change is -0.000000000664542 DEMax= 6.65D-10 State 1 2nd order lowering -0.161016930509E-09 norm 1.53D-06 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000004324759699 Eigenvalues at current iteration: Root 1 : -126.397546140919700 Change is -0.000000000525134 DEMax= 5.25D-10 State 1 2nd order lowering -0.942818706429E-10 norm 1.19D-06 Iteration 52 internal iteration 52 dimension is 52 Root 1 not converged, maximum delta is 0.000002671647073 Eigenvalues at current iteration: Root 1 : -126.397546141222300 Change is -0.000000000302634 DEMax= 3.03D-10 State 1 2nd order lowering -0.628408501339E-10 norm 9.74D-07 Iteration 53 internal iteration 53 dimension is 53 Root 1 not converged, maximum delta is 0.000002104966405 Eigenvalues at current iteration: Root 1 : -126.397546141441700 Change is -0.000000000219387 DEMax= 2.19D-10 State 1 2nd order lowering -0.472901776883E-10 norm 8.42D-07 Iteration 54 internal iteration 54 dimension is 54 Root 1 not converged, maximum delta is 0.000001807203557 Eigenvalues at current iteration: Root 1 : -126.397546141604000 Change is -0.000000000162274 DEMax= 1.62D-10 State 1 2nd order lowering -0.312357779793E-10 norm 6.82D-07 Iteration 55 internal iteration 55 dimension is 55 Root 1 not converged, maximum delta is 0.000001353952839 Eigenvalues at current iteration: Root 1 : -126.397546141700800 Change is -0.000000000096776 DEMax= 9.68D-11 State 1 2nd order lowering -0.195000609618E-10 norm 5.44D-07 Iteration 56 internal iteration 56 dimension is 56 Root 1 not converged, maximum delta is 0.000001208133140 Eigenvalues at current iteration: Root 1 : -126.397546141769400 Change is -0.000000000068596 DEMax= 6.86D-11 State 1 2nd order lowering -0.152201001756E-10 norm 4.79D-07 Iteration 57 internal iteration 57 dimension is 57 Root 1 not converged, maximum delta is 0.000001166932930 Eigenvalues at current iteration: Root 1 : -126.397546141824800 Change is -0.000000000055451 DEMax= 5.55D-11 State 1 2nd order lowering -0.123020420461E-10 norm 4.27D-07 Iteration 58 internal iteration 58 dimension is 58 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.397546141865700 Change is -0.000000000040856 DEMax= 4.09D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.3975461419 Full Convergence on CI vector WARNING! : large rotation I J = 17 10 Step scaled by 0.8659483923762886 ITN= 4 MaxIt=*** E= -126.3975461419 DE=-2.28D-02 Acc= 1.00D-10 Lan= 58 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.3975461 ( 1)-0.8284614 ( 435) 0.3217409 ( 467)-0.1566600 ( 443) 0.1566600 ( 10) 0.1514116 ( 45) 0.1514116 ( 410)-0.1459750 ( 415) 0.1459750 ( 40)-0.1202600 ( 666)-0.0831777 ( 1275)-0.0831777 ( 48)-0.0763865 ( 1261) 0.0667294 ( 496) 0.0484739 ( 465) 0.0484739 ( 172) 0.0438736 ( 649)-0.0430807 ( 1244) 0.0430807 ( 190)-0.0428442 ( 36) 0.0398267 ( 3) 0.0398267 ( 1310) 0.0394509 ( 1499) 0.0351941 ( 795)-0.0351941 ( 2145) 0.0290130 ( 2109)-0.0272786 ( 7) 0.0203398 ( 37)-0.0203398 ( 3620) 0.0202768 ( 3606)-0.0202768 ( 2116) 0.0199603 ( 2130)-0.0199603 ( 3837)-0.0183816 ( 3832) 0.0183816 ( 73)-0.0150424 ( 1254) 0.0132197 ( 659)-0.0132197 ( 379) 0.0131559 ( 78) 0.0130113 ( 28) 0.0130113 ( 3746) 0.0127037 ( 3666)-0.0127037 ( 6) 0.0123615 ( 55) 0.0123615 ( 2081) 0.0113677 ( 3589)-0.0109317 ( 631)-0.0106850 ( 1226) 0.0106850 ( 3835)-0.0105439 ( 3840) 0.0105439 ( 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 : -126.407877388465400 DEMax= 0.00D+00 State 1 2nd order lowering -0.567848453568E-03 norm 3.29D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.012635152201957 Eigenvalues at current iteration: Root 1 : -126.414264665220800 Change is -0.006387276755419 DEMax= 6.39D-03 State 1 2nd order lowering -0.659622426947E-03 norm 3.16D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.003838206219970 Eigenvalues at current iteration: Root 1 : -126.416045820981000 Change is -0.001781155760170 DEMax= 1.78D-03 State 1 2nd order lowering -0.981550406989E-04 norm 1.27D-03 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001123279482690 Eigenvalues at current iteration: Root 1 : -126.416378868161800 Change is -0.000333047180831 DEMax= 3.33D-04 State 1 2nd order lowering -0.303890481255E-04 norm 7.28D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.001987942996567 Eigenvalues at current iteration: Root 1 : -126.416565023953300 Change is -0.000186155791539 DEMax= 1.86D-04 State 1 2nd order lowering -0.337619270522E-04 norm 7.27D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.001853058356828 Eigenvalues at current iteration: Root 1 : -126.416697775729300 Change is -0.000132751775936 DEMax= 1.33D-04 State 1 2nd order lowering -0.778695324966E-05 norm 3.56D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000518172228364 Eigenvalues at current iteration: Root 1 : -126.416722170933400 Change is -0.000024395204179 DEMax= 2.44D-05 State 1 2nd order lowering -0.362416503775E-05 norm 2.42D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000602500182704 Eigenvalues at current iteration: Root 1 : -126.416736943999200 Change is -0.000014773065729 DEMax= 1.48D-05 State 1 2nd order lowering -0.371876261518E-05 norm 2.36D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000824885499538 Eigenvalues at current iteration: Root 1 : -126.416751597352500 Change is -0.000014653353318 DEMax= 1.47D-05 State 1 2nd order lowering -0.367264041508E-05 norm 2.24D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000632778029141 Eigenvalues at current iteration: Root 1 : -126.416761023501500 Change is -0.000009426149020 DEMax= 9.43D-06 State 1 2nd order lowering -0.793856289258E-06 norm 1.13D-04 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000258063899045 Eigenvalues at current iteration: Root 1 : -126.416763603014700 Change is -0.000002579513179 DEMax= 2.58D-06 State 1 2nd order lowering -0.794122303074E-06 norm 1.08D-04 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000413318739192 Eigenvalues at current iteration: Root 1 : -126.416766871454200 Change is -0.000003268439542 DEMax= 3.27D-06 State 1 2nd order lowering -0.696069600728E-06 norm 9.99D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000278684509769 Eigenvalues at current iteration: Root 1 : -126.416768787580000 Change is -0.000001916125726 DEMax= 1.92D-06 State 1 2nd order lowering -0.287986840105E-06 norm 6.73D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000172078823549 Eigenvalues at current iteration: Root 1 : -126.416769777408900 Change is -0.000000989828933 DEMax= 9.90D-07 State 1 2nd order lowering -0.175263903616E-06 norm 5.23D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000127489500208 Eigenvalues at current iteration: Root 1 : -126.416770405196600 Change is -0.000000627787671 DEMax= 6.28D-07 State 1 2nd order lowering -0.179520638513E-06 norm 5.04D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000122790284765 Eigenvalues at current iteration: Root 1 : -126.416770967073500 Change is -0.000000561876959 DEMax= 5.62D-07 State 1 2nd order lowering -0.970035500449E-07 norm 3.77D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000056649908394 Eigenvalues at current iteration: Root 1 : -126.416771220963700 Change is -0.000000253890164 DEMax= 2.54D-07 State 1 2nd order lowering -0.408373664617E-07 norm 2.55D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000038965770066 Eigenvalues at current iteration: Root 1 : -126.416771374255800 Change is -0.000000153292078 DEMax= 1.53D-07 State 1 2nd order lowering -0.418378707296E-07 norm 2.47D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000048929001799 Eigenvalues at current iteration: Root 1 : -126.416771524625200 Change is -0.000000150369431 DEMax= 1.50D-07 State 1 2nd order lowering -0.329012252516E-07 norm 2.21D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000041900150508 Eigenvalues at current iteration: Root 1 : -126.416771629392900 Change is -0.000000104767750 DEMax= 1.05D-07 State 1 2nd order lowering -0.191978536670E-07 norm 1.71D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000032069143490 Eigenvalues at current iteration: Root 1 : -126.416771693033700 Change is -0.000000063640783 DEMax= 6.36D-08 State 1 2nd order lowering -0.131003571753E-07 norm 1.43D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000033957225271 Eigenvalues at current iteration: Root 1 : -126.416771747044100 Change is -0.000000054010414 DEMax= 5.40D-08 State 1 2nd order lowering -0.144979725026E-07 norm 1.43D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000031806181875 Eigenvalues at current iteration: Root 1 : -126.416771791593200 Change is -0.000000044549068 DEMax= 4.45D-08 State 1 2nd order lowering -0.672417571830E-08 norm 1.02D-05 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000019096273113 Eigenvalues at current iteration: Root 1 : -126.416771814178300 Change is -0.000000022585056 DEMax= 2.26D-08 State 1 2nd order lowering -0.555969617573E-08 norm 9.22D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000025411460813 Eigenvalues at current iteration: Root 1 : -126.416771838253800 Change is -0.000000024075575 DEMax= 2.41D-08 State 1 2nd order lowering -0.472493493117E-08 norm 8.41D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000018565488953 Eigenvalues at current iteration: Root 1 : -126.416771853222700 Change is -0.000000014968876 DEMax= 1.50D-08 State 1 2nd order lowering -0.294316727829E-08 norm 6.57D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000012450217560 Eigenvalues at current iteration: Root 1 : -126.416771861749800 Change is -0.000000008527081 DEMax= 8.53D-09 State 1 2nd order lowering -0.150111236509E-08 norm 4.85D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000009894548096 Eigenvalues at current iteration: Root 1 : -126.416771867292100 Change is -0.000000005542304 DEMax= 5.54D-09 State 1 2nd order lowering -0.130705675723E-08 norm 4.41D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000009484192167 Eigenvalues at current iteration: Root 1 : -126.416771871899400 Change is -0.000000004607344 DEMax= 4.61D-09 State 1 2nd order lowering -0.782075889388E-09 norm 3.43D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000005733468245 Eigenvalues at current iteration: Root 1 : -126.416771874238800 Change is -0.000000002339348 DEMax= 2.34D-09 State 1 2nd order lowering -0.460965021286E-09 norm 2.63D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000004293754777 Eigenvalues at current iteration: Root 1 : -126.416771875676600 Change is -0.000000001437826 DEMax= 1.44D-09 State 1 2nd order lowering -0.297269324975E-09 norm 2.13D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000003815025796 Eigenvalues at current iteration: Root 1 : -126.416771876736000 Change is -0.000000001059391 DEMax= 1.06D-09 State 1 2nd order lowering -0.207997230302E-09 norm 1.78D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003144678929 Eigenvalues at current iteration: Root 1 : -126.416771877477300 Change is -0.000000000741267 DEMax= 7.41D-10 State 1 2nd order lowering -0.164857991014E-09 norm 1.57D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000003356434824 Eigenvalues at current iteration: Root 1 : -126.416771878023200 Change is -0.000000000545910 DEMax= 5.46D-10 State 1 2nd order lowering -0.132303828127E-09 norm 1.43D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000004916743148 Eigenvalues at current iteration: Root 1 : -126.416771878598900 Change is -0.000000000575724 DEMax= 5.76D-10 State 1 2nd order lowering -0.124861504228E-09 norm 1.35D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000004201838602 Eigenvalues at current iteration: Root 1 : -126.416771878985600 Change is -0.000000000386734 DEMax= 3.87D-10 State 1 2nd order lowering -0.771929414261E-10 norm 1.10D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000004283185758 Eigenvalues at current iteration: Root 1 : -126.416771879286100 Change is -0.000000000300446 DEMax= 3.00D-10 State 1 2nd order lowering -0.741536927985E-10 norm 1.05D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000004970793673 Eigenvalues at current iteration: Root 1 : -126.416771879573600 Change is -0.000000000287471 DEMax= 2.87D-10 State 1 2nd order lowering -0.656761327128E-10 norm 9.88D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000004483079886 Eigenvalues at current iteration: Root 1 : -126.416771879797800 Change is -0.000000000224261 DEMax= 2.24D-10 State 1 2nd order lowering -0.448857134367E-10 norm 8.19D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000003301136433 Eigenvalues at current iteration: Root 1 : -126.416771879941700 Change is -0.000000000143913 DEMax= 1.44D-10 State 1 2nd order lowering -0.276213214115E-10 norm 6.57D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000002854893398 Eigenvalues at current iteration: Root 1 : -126.416771880049700 Change is -0.000000000107960 DEMax= 1.08D-10 State 1 2nd order lowering -0.243707241961E-10 norm 5.92D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000002061247428 Eigenvalues at current iteration: Root 1 : -126.416771880120500 Change is -0.000000000070756 DEMax= 7.08D-11 State 1 2nd order lowering -0.117546982167E-10 norm 4.23D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000001211303039 Eigenvalues at current iteration: Root 1 : -126.416771880157200 Change is -0.000000000036707 DEMax= 3.67D-11 State 1 2nd order lowering -0.731661359467E-11 norm 3.35D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.416771880212400 Change is -0.000000000055195 DEMax= 5.52D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4167718802 Full Convergence on CI vector ITN= 5 MaxIt=*** E= -126.4167718802 DE=-1.92D-02 Acc= 1.00D-10 Lan= 44 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4167719 ( 1) 0.8280991 ( 435)-0.3187346 ( 443)-0.1558802 ( 467) 0.1558802 ( 45)-0.1507329 ( 10)-0.1507329 ( 410) 0.1460244 ( 415)-0.1460244 ( 40) 0.1180720 ( 666) 0.0819364 ( 1275) 0.0819364 ( 48) 0.0784692 ( 1261)-0.0648400 ( 465)-0.0486277 ( 496)-0.0486277 ( 1244)-0.0424789 ( 649) 0.0424789 ( 190) 0.0416730 ( 1310)-0.0400658 ( 172)-0.0396028 ( 3)-0.0391987 ( 36)-0.0391987 ( 3837) 0.0352573 ( 3832)-0.0352573 ( 795) 0.0348240 ( 1499)-0.0348240 ( 2145)-0.0280639 ( 2109) 0.0247742 ( 3666) 0.0224261 ( 3746)-0.0224261 ( 3620)-0.0211611 ( 3606) 0.0211611 ( 37) 0.0205007 ( 7)-0.0205007 ( 3916)-0.0203450 ( 2116)-0.0178526 ( 2130) 0.0178526 ( 10203) 0.0166614 ( 10189)-0.0166614 ( 73) 0.0146758 ( 10154) 0.0133004 ( 28)-0.0128359 ( 78)-0.0128359 ( 4951)-0.0128312 ( 6217) 0.0128312 ( 379)-0.0127306 ( 9878) 0.0122120 ( 10013)-0.0122120 ( 6)-0.0117573 ( 55)-0.0117573 ( 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 : -126.424359127398200 DEMax= 0.00D+00 State 1 2nd order lowering -0.108496587799E-03 norm 1.43D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.004893789613416 Eigenvalues at current iteration: Root 1 : -126.425308035931100 Change is -0.000948908532934 DEMax= 9.49D-04 State 1 2nd order lowering -0.131058250437E-03 norm 1.43D-03 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.002843667989343 Eigenvalues at current iteration: Root 1 : -126.425758993914900 Change is -0.000450957983816 DEMax= 4.51D-04 State 1 2nd order lowering -0.305951950156E-04 norm 7.00D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000825552108286 Eigenvalues at current iteration: Root 1 : -126.425851666725500 Change is -0.000092672810595 DEMax= 9.27D-05 State 1 2nd order lowering -0.642497228078E-05 norm 3.37D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.001092100714824 Eigenvalues at current iteration: Root 1 : -126.425892447771100 Change is -0.000040781045598 DEMax= 4.08D-05 State 1 2nd order lowering -0.846906815815E-05 norm 3.67D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.001497413285320 Eigenvalues at current iteration: Root 1 : -126.425934089973200 Change is -0.000041642202049 DEMax= 4.16D-05 State 1 2nd order lowering -0.341098169715E-05 norm 2.33D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000451223645162 Eigenvalues at current iteration: Root 1 : -126.425944320581700 Change is -0.000010230608581 DEMax= 1.02D-05 State 1 2nd order lowering -0.118780304195E-05 norm 1.36D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000214044738468 Eigenvalues at current iteration: Root 1 : -126.425947820606200 Change is -0.000003500024434 DEMax= 3.50D-06 State 1 2nd order lowering -0.918704961194E-06 norm 1.18D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000302158052796 Eigenvalues at current iteration: Root 1 : -126.425951632335800 Change is -0.000003811729570 DEMax= 3.81D-06 State 1 2nd order lowering -0.115453251238E-05 norm 1.28D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000337295879601 Eigenvalues at current iteration: Root 1 : -126.425955483658100 Change is -0.000003851322347 DEMax= 3.85D-06 State 1 2nd order lowering -0.365812823630E-06 norm 7.56D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000137612533401 Eigenvalues at current iteration: Root 1 : -126.425956518971500 Change is -0.000001035313431 DEMax= 1.04D-06 State 1 2nd order lowering -0.282496973433E-06 norm 6.51D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000228217080551 Eigenvalues at current iteration: Root 1 : -126.425957726247800 Change is -0.000001207276227 DEMax= 1.21D-06 State 1 2nd order lowering -0.306923074147E-06 norm 6.84D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000310158526988 Eigenvalues at current iteration: Root 1 : -126.425959060270600 Change is -0.000001334022826 DEMax= 1.33D-06 State 1 2nd order lowering -0.291836374437E-06 norm 6.62D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000274806769398 Eigenvalues at current iteration: Root 1 : -126.425960066832800 Change is -0.000001006562172 DEMax= 1.01D-06 State 1 2nd order lowering -0.174337379052E-06 norm 5.20D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000202088445260 Eigenvalues at current iteration: Root 1 : -126.425960665214900 Change is -0.000000598382144 DEMax= 5.98D-07 State 1 2nd order lowering -0.204424972637E-06 norm 5.46D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000363738174310 Eigenvalues at current iteration: Root 1 : -126.425961607810900 Change is -0.000000942596031 DEMax= 9.43D-07 State 1 2nd order lowering -0.209299164698E-06 norm 5.59D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000290545545957 Eigenvalues at current iteration: Root 1 : -126.425962298518800 Change is -0.000000690707907 DEMax= 6.91D-07 State 1 2nd order lowering -0.119657581512E-06 norm 4.27D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000174812204781 Eigenvalues at current iteration: Root 1 : -126.425962673840200 Change is -0.000000375321378 DEMax= 3.75D-07 State 1 2nd order lowering -0.929811986786E-07 norm 3.74D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000181144342103 Eigenvalues at current iteration: Root 1 : -126.425963025856700 Change is -0.000000352016471 DEMax= 3.52D-07 State 1 2nd order lowering -0.998689226739E-07 norm 3.84D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000213602894368 Eigenvalues at current iteration: Root 1 : -126.425963411421200 Change is -0.000000385564505 DEMax= 3.86D-07 State 1 2nd order lowering -0.666499261721E-07 norm 3.14D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000111032118993 Eigenvalues at current iteration: Root 1 : -126.425963595175500 Change is -0.000000183754324 DEMax= 1.84D-07 State 1 2nd order lowering -0.328990323701E-07 norm 2.26D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000083126809565 Eigenvalues at current iteration: Root 1 : -126.425963714838200 Change is -0.000000119662687 DEMax= 1.20D-07 State 1 2nd order lowering -0.345972003459E-07 norm 2.24D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000101207669823 Eigenvalues at current iteration: Root 1 : -126.425963846526100 Change is -0.000000131687926 DEMax= 1.32D-07 State 1 2nd order lowering -0.232459472844E-07 norm 1.89D-05 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000066596359400 Eigenvalues at current iteration: Root 1 : -126.425963924690700 Change is -0.000000078164575 DEMax= 7.82D-08 State 1 2nd order lowering -0.152692051838E-07 norm 1.52D-05 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000048423052632 Eigenvalues at current iteration: Root 1 : -126.425963975646400 Change is -0.000000050955677 DEMax= 5.10D-08 State 1 2nd order lowering -0.109519305971E-07 norm 1.29D-05 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000042527545823 Eigenvalues at current iteration: Root 1 : -126.425964015894600 Change is -0.000000040248267 DEMax= 4.02D-08 State 1 2nd order lowering -0.976952799373E-08 norm 1.18D-05 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000033842600313 Eigenvalues at current iteration: Root 1 : -126.425964045511600 Change is -0.000000029616999 DEMax= 2.96D-08 State 1 2nd order lowering -0.429166871982E-08 norm 8.22D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000018748217612 Eigenvalues at current iteration: Root 1 : -126.425964060260700 Change is -0.000000014749062 DEMax= 1.47D-08 State 1 2nd order lowering -0.346839014280E-08 norm 7.28D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000023148493612 Eigenvalues at current iteration: Root 1 : -126.425964074310200 Change is -0.000000014049519 DEMax= 1.40D-08 State 1 2nd order lowering -0.315807846583E-08 norm 6.89D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000024349327382 Eigenvalues at current iteration: Root 1 : -126.425964085690200 Change is -0.000000011380010 DEMax= 1.14D-08 State 1 2nd order lowering -0.239763105520E-08 norm 5.94D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000020017912992 Eigenvalues at current iteration: Root 1 : -126.425964093001400 Change is -0.000000007311144 DEMax= 7.31D-09 State 1 2nd order lowering -0.146245914201E-08 norm 4.82D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000024272360222 Eigenvalues at current iteration: Root 1 : -126.425964099657400 Change is -0.000000006656037 DEMax= 6.66D-09 State 1 2nd order lowering -0.182254165758E-08 norm 5.22D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000033354628151 Eigenvalues at current iteration: Root 1 : -126.425964107412200 Change is -0.000000007754778 DEMax= 7.75D-09 State 1 2nd order lowering -0.185257812964E-08 norm 5.21D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000029038382525 Eigenvalues at current iteration: Root 1 : -126.425964113410400 Change is -0.000000005998231 DEMax= 6.00D-09 State 1 2nd order lowering -0.122985524929E-08 norm 4.39D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000028549527055 Eigenvalues at current iteration: Root 1 : -126.425964118587600 Change is -0.000000005177142 DEMax= 5.18D-09 State 1 2nd order lowering -0.122493089119E-08 norm 4.28D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000026810322316 Eigenvalues at current iteration: Root 1 : -126.425964123020800 Change is -0.000000004433190 DEMax= 4.43D-09 State 1 2nd order lowering -0.966649437004E-09 norm 3.79D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000020857671777 Eigenvalues at current iteration: Root 1 : -126.425964126204200 Change is -0.000000003183459 DEMax= 3.18D-09 State 1 2nd order lowering -0.590033697026E-09 norm 3.02D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000015043458870 Eigenvalues at current iteration: Root 1 : -126.425964128305200 Change is -0.000000002100947 DEMax= 2.10D-09 State 1 2nd order lowering -0.515115281414E-09 norm 2.79D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000015632121564 Eigenvalues at current iteration: Root 1 : -126.425964130341000 Change is -0.000000002035790 DEMax= 2.04D-09 State 1 2nd order lowering -0.436757408431E-09 norm 2.54D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000011417281165 Eigenvalues at current iteration: Root 1 : -126.425964131754800 Change is -0.000000001413866 DEMax= 1.41D-09 State 1 2nd order lowering -0.273865942584E-09 norm 2.06D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000008558880887 Eigenvalues at current iteration: Root 1 : -126.425964132765600 Change is -0.000000001010818 DEMax= 1.01D-09 State 1 2nd order lowering -0.238139388729E-09 norm 1.88D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000007021365831 Eigenvalues at current iteration: Root 1 : -126.425964133570000 Change is -0.000000000804405 DEMax= 8.04D-10 State 1 2nd order lowering -0.162795768589E-09 norm 1.56D-06 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000004875773730 Eigenvalues at current iteration: Root 1 : -126.425964134118000 Change is -0.000000000547971 DEMax= 5.48D-10 State 1 2nd order lowering -0.966222506580E-10 norm 1.22D-06 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000002891136282 Eigenvalues at current iteration: Root 1 : -126.425964134471800 Change is -0.000000000353822 DEMax= 3.54D-10 State 1 2nd order lowering -0.779915466841E-10 norm 1.10D-06 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000003877935399 Eigenvalues at current iteration: Root 1 : -126.425964134818300 Change is -0.000000000346446 DEMax= 3.46D-10 State 1 2nd order lowering -0.708349348555E-10 norm 1.03D-06 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000002983544837 Eigenvalues at current iteration: Root 1 : -126.425964135044700 Change is -0.000000000226407 DEMax= 2.26D-10 State 1 2nd order lowering -0.409058629804E-10 norm 7.88D-07 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000002083677646 Eigenvalues at current iteration: Root 1 : -126.425964135176900 Change is -0.000000000132189 DEMax= 1.32D-10 State 1 2nd order lowering -0.281846566960E-10 norm 6.55D-07 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000001930207494 Eigenvalues at current iteration: Root 1 : -126.425964135279700 Change is -0.000000000102858 DEMax= 1.03D-10 State 1 2nd order lowering -0.231786733599E-10 norm 5.88D-07 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000001715491456 Eigenvalues at current iteration: Root 1 : -126.425964135359200 Change is -0.000000000079481 DEMax= 7.95D-11 State 1 2nd order lowering -0.149865202364E-10 norm 4.71D-07 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000001097223954 Eigenvalues at current iteration: Root 1 : -126.425964135402900 Change is -0.000000000043656 DEMax= 4.37D-11 State 1 2nd order lowering -0.863363631218E-11 norm 3.65D-07 Iteration 51 internal iteration 51 dimension is 51 Root 1 not converged, maximum delta is 0.000001044718956 Eigenvalues at current iteration: Root 1 : -126.425964135435100 Change is -0.000000000032216 DEMax= 3.22D-11 State 1 2nd order lowering -0.732496245884E-11 norm 3.29D-07 Iteration 52 internal iteration 52 dimension is 52 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.425964135459800 Change is -0.000000000024656 DEMax= 2.47D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4259641355 Full Convergence on CI vector ITN= 6 MaxIt=*** E= -126.4259641355 DE=-9.19D-03 Acc= 1.00D-10 Lan= 52 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4259641 ( 1)-0.8258901 ( 435) 0.3228514 ( 467)-0.1560625 ( 443) 0.1560625 ( 45) 0.1494700 ( 10) 0.1494700 ( 415) 0.1457866 ( 410)-0.1457866 ( 40)-0.1165555 ( 1275)-0.0817805 ( 666)-0.0817805 ( 48)-0.0784870 ( 1261) 0.0642377 ( 496) 0.0479347 ( 465) 0.0479347 ( 1244) 0.0420175 ( 649)-0.0420175 ( 190)-0.0409039 ( 1310) 0.0404965 ( 3837)-0.0395180 ( 3832) 0.0395180 ( 36) 0.0388109 ( 3) 0.0388109 ( 172) 0.0380685 ( 1499) 0.0344872 ( 795)-0.0344872 ( 2145) 0.0275041 ( 3916) 0.0271333 ( 3666)-0.0241652 ( 3746) 0.0241652 ( 2109)-0.0237412 ( 3620) 0.0217567 ( 3606)-0.0217567 ( 7) 0.0188205 ( 37)-0.0188205 ( 10203)-0.0184932 ( 10189) 0.0184932 ( 2116) 0.0173343 ( 2130)-0.0173343 ( 4951) 0.0153528 ( 6217)-0.0153528 ( 1257)-0.0150640 ( 662) 0.0150640 ( 10154)-0.0150067 ( 407)-0.0141813 ( 73)-0.0141499 ( 3835)-0.0130377 ( 3840) 0.0130377 ( 10013) 0.0129411 ( 9878)-0.0129411 ( 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 : -126.428601090334100 DEMax= 0.00D+00 State 1 2nd order lowering -0.293991099243E-04 norm 7.40D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001435478206459 Eigenvalues at current iteration: Root 1 : -126.428814821035400 Change is -0.000213730701248 DEMax= 2.14D-04 State 1 2nd order lowering -0.411306639961E-04 norm 7.97D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.001431978167551 Eigenvalues at current iteration: Root 1 : -126.428974174555100 Change is -0.000159353519720 DEMax= 1.59D-04 State 1 2nd order lowering -0.100939199869E-04 norm 4.01D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000305019225992 Eigenvalues at current iteration: Root 1 : -126.429003648708100 Change is -0.000029474153052 DEMax= 2.95D-05 State 1 2nd order lowering -0.181418516726E-05 norm 1.78D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000347831794461 Eigenvalues at current iteration: Root 1 : -126.429013145108400 Change is -0.000009496400281 DEMax= 9.50D-06 State 1 2nd order lowering -0.205134945310E-05 norm 1.82D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000627853159909 Eigenvalues at current iteration: Root 1 : -126.429024754642900 Change is -0.000011609534454 DEMax= 1.16D-05 State 1 2nd order lowering -0.103137348320E-05 norm 1.28D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000232343354928 Eigenvalues at current iteration: Root 1 : -126.429027828662400 Change is -0.000003074019489 DEMax= 3.07D-06 State 1 2nd order lowering -0.437641455659E-06 norm 8.31D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000194852271567 Eigenvalues at current iteration: Root 1 : -126.429029331184800 Change is -0.000001502522451 DEMax= 1.50D-06 State 1 2nd order lowering -0.369078612762E-06 norm 7.38D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000231577370975 Eigenvalues at current iteration: Root 1 : -126.429030573428200 Change is -0.000001242243400 DEMax= 1.24D-06 State 1 2nd order lowering -0.360199296654E-06 norm 7.25D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000319039559033 Eigenvalues at current iteration: Root 1 : -126.429031923310800 Change is -0.000001349882552 DEMax= 1.35D-06 State 1 2nd order lowering -0.146874691813E-06 norm 4.77D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000138539313673 Eigenvalues at current iteration: Root 1 : -126.429032340292200 Change is -0.000000416981408 DEMax= 4.17D-07 State 1 2nd order lowering -0.114766191632E-06 norm 4.21D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000266119445782 Eigenvalues at current iteration: Root 1 : -126.429032943510700 Change is -0.000000603218581 DEMax= 6.03D-07 State 1 2nd order lowering -0.174009050993E-06 norm 5.02D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000318107452538 Eigenvalues at current iteration: Root 1 : -126.429033583979200 Change is -0.000000640468429 DEMax= 6.40D-07 State 1 2nd order lowering -0.112238787528E-06 norm 4.17D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000216256991819 Eigenvalues at current iteration: Root 1 : -126.429033974010700 Change is -0.000000390031573 DEMax= 3.90D-07 State 1 2nd order lowering -0.696374353347E-07 norm 3.32D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000172535154134 Eigenvalues at current iteration: Root 1 : -126.429034252247500 Change is -0.000000278236726 DEMax= 2.78D-07 State 1 2nd order lowering -0.937143409151E-07 norm 3.69D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000275547201055 Eigenvalues at current iteration: Root 1 : -126.429034672784100 Change is -0.000000420536594 DEMax= 4.21D-07 State 1 2nd order lowering -0.890942704793E-07 norm 3.63D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000186055671690 Eigenvalues at current iteration: Root 1 : -126.429034949576700 Change is -0.000000276792633 DEMax= 2.77D-07 State 1 2nd order lowering -0.489625236942E-07 norm 2.80D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000137672760067 Eigenvalues at current iteration: Root 1 : -126.429035151589700 Change is -0.000000202012970 DEMax= 2.02D-07 State 1 2nd order lowering -0.504852344817E-07 norm 2.75D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000129704730816 Eigenvalues at current iteration: Root 1 : -126.429035343023500 Change is -0.000000191433784 DEMax= 1.91D-07 State 1 2nd order lowering -0.460735934890E-07 norm 2.60D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000097655224177 Eigenvalues at current iteration: Root 1 : -126.429035490561900 Change is -0.000000147538472 DEMax= 1.48D-07 State 1 2nd order lowering -0.286821765072E-07 norm 2.07D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000062851787179 Eigenvalues at current iteration: Root 1 : -126.429035578471700 Change is -0.000000087909783 DEMax= 8.79D-08 State 1 2nd order lowering -0.179040579435E-07 norm 1.68D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000059260928114 Eigenvalues at current iteration: Root 1 : -126.429035650897200 Change is -0.000000072425479 DEMax= 7.24D-08 State 1 2nd order lowering -0.204634154262E-07 norm 1.71D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000058240409554 Eigenvalues at current iteration: Root 1 : -126.429035716300300 Change is -0.000000065403100 DEMax= 6.54D-08 State 1 2nd order lowering -0.110096923287E-07 norm 1.29D-05 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000031710475909 Eigenvalues at current iteration: Root 1 : -126.429035748430500 Change is -0.000000032130217 DEMax= 3.21D-08 State 1 2nd order lowering -0.707048093234E-08 norm 1.05D-05 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000034563213520 Eigenvalues at current iteration: Root 1 : -126.429035776608400 Change is -0.000000028177851 DEMax= 2.82D-08 State 1 2nd order lowering -0.725017264875E-08 norm 1.04D-05 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000040676873288 Eigenvalues at current iteration: Root 1 : -126.429035804332200 Change is -0.000000027723857 DEMax= 2.77D-08 State 1 2nd order lowering -0.620546444115E-08 norm 9.52D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000032894183842 Eigenvalues at current iteration: Root 1 : -126.429035823552600 Change is -0.000000019220408 DEMax= 1.92D-08 State 1 2nd order lowering -0.331601364946E-08 norm 7.20D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000024983616442 Eigenvalues at current iteration: Root 1 : -126.429035835380700 Change is -0.000000011828050 DEMax= 1.18D-08 State 1 2nd order lowering -0.326473935695E-08 norm 7.00D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000034640761511 Eigenvalues at current iteration: Root 1 : -126.429035849374600 Change is -0.000000013993926 DEMax= 1.40D-08 State 1 2nd order lowering -0.241390333820E-08 norm 6.03D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000021110063345 Eigenvalues at current iteration: Root 1 : -126.429035856696100 Change is -0.000000007321461 DEMax= 7.32D-09 State 1 2nd order lowering -0.160695131792E-08 norm 4.91D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000018699212043 Eigenvalues at current iteration: Root 1 : -126.429035862167200 Change is -0.000000005471165 DEMax= 5.47D-09 State 1 2nd order lowering -0.121729344477E-08 norm 4.34D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000020297531117 Eigenvalues at current iteration: Root 1 : -126.429035867205600 Change is -0.000000005038416 DEMax= 5.04D-09 State 1 2nd order lowering -0.111488686622E-08 norm 4.08D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000017108805060 Eigenvalues at current iteration: Root 1 : -126.429035870939800 Change is -0.000000003734115 DEMax= 3.73D-09 State 1 2nd order lowering -0.720263206830E-09 norm 3.31D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000012638319309 Eigenvalues at current iteration: Root 1 : -126.429035873328900 Change is -0.000000002389115 DEMax= 2.39D-09 State 1 2nd order lowering -0.503405341833E-09 norm 2.79D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000012100349545 Eigenvalues at current iteration: Root 1 : -126.429035875297800 Change is -0.000000001968914 DEMax= 1.97D-09 State 1 2nd order lowering -0.446070475808E-09 norm 2.57D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000010074055212 Eigenvalues at current iteration: Root 1 : -126.429035876749600 Change is -0.000000001451852 DEMax= 1.45D-09 State 1 2nd order lowering -0.291777032501E-09 norm 2.11D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000008167653953 Eigenvalues at current iteration: Root 1 : -126.429035877779500 Change is -0.000000001029889 DEMax= 1.03D-09 State 1 2nd order lowering -0.213850135112E-09 norm 1.81D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000007311331427 Eigenvalues at current iteration: Root 1 : -126.429035878588700 Change is -0.000000000809180 DEMax= 8.09D-10 State 1 2nd order lowering -0.197361293783E-09 norm 1.72D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000007248539711 Eigenvalues at current iteration: Root 1 : -126.429035879312900 Change is -0.000000000724185 DEMax= 7.24D-10 State 1 2nd order lowering -0.144023791663E-09 norm 1.48D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000005563491230 Eigenvalues at current iteration: Root 1 : -126.429035879816600 Change is -0.000000000503732 DEMax= 5.04D-10 State 1 2nd order lowering -0.119936512451E-09 norm 1.36D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000006243538681 Eigenvalues at current iteration: Root 1 : -126.429035880335200 Change is -0.000000000518583 DEMax= 5.19D-10 State 1 2nd order lowering -0.132389805279E-09 norm 1.39D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000005809759545 Eigenvalues at current iteration: Root 1 : -126.429035880792500 Change is -0.000000000457277 DEMax= 4.57D-10 State 1 2nd order lowering -0.849051259082E-10 norm 1.14D-06 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000004001042881 Eigenvalues at current iteration: Root 1 : -126.429035881079900 Change is -0.000000000287443 DEMax= 2.87D-10 State 1 2nd order lowering -0.597229665253E-10 norm 9.56D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000003633480547 Eigenvalues at current iteration: Root 1 : -126.429035881329900 Change is -0.000000000249941 DEMax= 2.50D-10 State 1 2nd order lowering -0.500325528151E-10 norm 8.68D-07 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000003401369247 Eigenvalues at current iteration: Root 1 : -126.429035881511500 Change is -0.000000000181657 DEMax= 1.82D-10 State 1 2nd order lowering -0.339519129573E-10 norm 7.10D-07 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000002137499491 Eigenvalues at current iteration: Root 1 : -126.429035881612300 Change is -0.000000000100798 DEMax= 1.01D-10 State 1 2nd order lowering -0.199169689482E-10 norm 5.54D-07 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000001811116005 Eigenvalues at current iteration: Root 1 : -126.429035881686400 Change is -0.000000000074053 DEMax= 7.41D-11 State 1 2nd order lowering -0.152823110930E-10 norm 4.80D-07 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000001453493698 Eigenvalues at current iteration: Root 1 : -126.429035881738600 Change is -0.000000000052268 DEMax= 5.23D-11 State 1 2nd order lowering -0.100724828837E-10 norm 3.89D-07 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000001024145896 Eigenvalues at current iteration: Root 1 : -126.429035881770600 Change is -0.000000000031974 DEMax= 3.20D-11 State 1 2nd order lowering -0.595285493505E-11 norm 3.01D-07 Iteration 50 internal iteration 50 dimension is 50 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.429035881790200 Change is -0.000000000019597 DEMax= 1.96D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4290358818 Full Convergence on CI vector ITN= 7 MaxIt=*** E= -126.4290358818 DE=-3.07D-03 Acc= 1.00D-10 Lan= 50 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4290359 ( 1)-0.8238560 ( 435) 0.3275394 ( 443) 0.1562944 ( 467)-0.1562944 ( 45) 0.1486381 ( 10) 0.1486381 ( 410)-0.1454575 ( 415) 0.1454575 ( 40)-0.1155409 ( 1275)-0.0818965 ( 666)-0.0818965 ( 48)-0.0784321 ( 1261) 0.0641252 ( 465) 0.0475476 ( 496) 0.0475476 ( 1244) 0.0417624 ( 649)-0.0417624 ( 3832) 0.0413807 ( 3837)-0.0413807 ( 1310) 0.0408242 ( 190)-0.0405690 ( 36) 0.0377401 ( 3) 0.0377401 ( 172) 0.0371088 ( 1499) 0.0343684 ( 795)-0.0343684 ( 3916) 0.0291015 ( 2145) 0.0272925 ( 3666)-0.0251118 ( 3746) 0.0251118 ( 2109)-0.0233010 ( 3606)-0.0221309 ( 3620) 0.0221309 ( 10189) 0.0195759 ( 10203)-0.0195759 ( 37)-0.0184513 ( 7) 0.0184513 ( 662) 0.0176731 ( 1257)-0.0176731 ( 2130)-0.0171927 ( 2116) 0.0171927 ( 407)-0.0165999 ( 4951) 0.0162689 ( 6217)-0.0162689 ( 10154)-0.0160573 ( 73)-0.0136227 ( 6235) 0.0131272 ( 4969)-0.0131272 ( 10013) 0.0130919 ( 9878)-0.0130919 ( 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 : -126.432237630225600 DEMax= 0.00D+00 State 1 2nd order lowering -0.147648849256E-04 norm 5.27D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.001405942715621 Eigenvalues at current iteration: Root 1 : -126.432369407751800 Change is -0.000131777526192 DEMax= 1.32D-04 State 1 2nd order lowering -0.206270232458E-04 norm 5.67D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000975603641509 Eigenvalues at current iteration: Root 1 : -126.432445171543100 Change is -0.000075763791301 DEMax= 7.58D-05 State 1 2nd order lowering -0.410736164553E-05 norm 2.58D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000224677811425 Eigenvalues at current iteration: Root 1 : -126.432457986458100 Change is -0.000012814915067 DEMax= 1.28D-05 State 1 2nd order lowering -0.110128241544E-05 norm 1.37D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000245174828913 Eigenvalues at current iteration: Root 1 : -126.432463437910900 Change is -0.000005451452793 DEMax= 5.45D-06 State 1 2nd order lowering -0.115032494289E-05 norm 1.36D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000483370679474 Eigenvalues at current iteration: Root 1 : -126.432470102460200 Change is -0.000006664549304 DEMax= 6.66D-06 State 1 2nd order lowering -0.512280591468E-06 norm 9.00D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000172328980191 Eigenvalues at current iteration: Root 1 : -126.432471566948400 Change is -0.000001464488179 DEMax= 1.46D-06 State 1 2nd order lowering -0.304230791193E-06 norm 6.69D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000165137879810 Eigenvalues at current iteration: Root 1 : -126.432472463532300 Change is -0.000000896583884 DEMax= 8.97D-07 State 1 2nd order lowering -0.245758545820E-06 norm 6.10D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000269858635929 Eigenvalues at current iteration: Root 1 : -126.432473516957500 Change is -0.000001053425223 DEMax= 1.05D-06 State 1 2nd order lowering -0.260293760187E-06 norm 6.22D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000291594387056 Eigenvalues at current iteration: Root 1 : -126.432474460129900 Change is -0.000000943172381 DEMax= 9.43D-07 State 1 2nd order lowering -0.104017852241E-06 norm 4.03D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000124543747855 Eigenvalues at current iteration: Root 1 : -126.432474769335400 Change is -0.000000309205490 DEMax= 3.09D-07 State 1 2nd order lowering -0.964707215109E-07 norm 3.81D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000255216012011 Eigenvalues at current iteration: Root 1 : -126.432475292993400 Change is -0.000000523658031 DEMax= 5.24D-07 State 1 2nd order lowering -0.122995097473E-06 norm 4.25D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000217708846113 Eigenvalues at current iteration: Root 1 : -126.432475704324600 Change is -0.000000411331229 DEMax= 4.11D-07 State 1 2nd order lowering -0.550733620734E-07 norm 2.94D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000102815890995 Eigenvalues at current iteration: Root 1 : -126.432475882057700 Change is -0.000000177733085 DEMax= 1.78D-07 State 1 2nd order lowering -0.397281110481E-07 norm 2.45D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000090681211585 Eigenvalues at current iteration: Root 1 : -126.432476028090700 Change is -0.000000146032946 DEMax= 1.46D-07 State 1 2nd order lowering -0.407752355976E-07 norm 2.46D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000106559760263 Eigenvalues at current iteration: Root 1 : -126.432476193543200 Change is -0.000000165452477 DEMax= 1.65D-07 State 1 2nd order lowering -0.332459294153E-07 norm 2.23D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000067681550064 Eigenvalues at current iteration: Root 1 : -126.432476297557100 Change is -0.000000104013907 DEMax= 1.04D-07 State 1 2nd order lowering -0.159650201436E-07 norm 1.60D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000041005723480 Eigenvalues at current iteration: Root 1 : -126.432476361440800 Change is -0.000000063883775 DEMax= 6.39D-08 State 1 2nd order lowering -0.190228469190E-07 norm 1.66D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000055268654489 Eigenvalues at current iteration: Root 1 : -126.432476432003000 Change is -0.000000070562123 DEMax= 7.06D-08 State 1 2nd order lowering -0.158560729219E-07 norm 1.53D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000048797569489 Eigenvalues at current iteration: Root 1 : -126.432476483294800 Change is -0.000000051291835 DEMax= 5.13D-08 State 1 2nd order lowering -0.102875352656E-07 norm 1.25D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000040157121911 Eigenvalues at current iteration: Root 1 : -126.432476517107500 Change is -0.000000033812711 DEMax= 3.38D-08 State 1 2nd order lowering -0.692442119700E-08 norm 1.04D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000042528651108 Eigenvalues at current iteration: Root 1 : -126.432476545294500 Change is -0.000000028187046 DEMax= 2.82D-08 State 1 2nd order lowering -0.825937700191E-08 norm 1.08D-05 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000045902423810 Eigenvalues at current iteration: Root 1 : -126.432476571519600 Change is -0.000000026225052 DEMax= 2.62D-08 State 1 2nd order lowering -0.454627300967E-08 norm 8.35D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000031433172618 Eigenvalues at current iteration: Root 1 : -126.432476586251200 Change is -0.000000014731555 DEMax= 1.47D-08 State 1 2nd order lowering -0.369344406460E-08 norm 7.56D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000044388888323 Eigenvalues at current iteration: Root 1 : -126.432476603598600 Change is -0.000000017347475 DEMax= 1.73D-08 State 1 2nd order lowering -0.472113432288E-08 norm 8.28D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000047247730193 Eigenvalues at current iteration: Root 1 : -126.432476620234200 Change is -0.000000016635525 DEMax= 1.66D-08 State 1 2nd order lowering -0.345536976799E-08 norm 7.21D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000037086439369 Eigenvalues at current iteration: Root 1 : -126.432476632003800 Change is -0.000000011769686 DEMax= 1.18D-08 State 1 2nd order lowering -0.230942198140E-08 norm 5.99D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000031482079242 Eigenvalues at current iteration: Root 1 : -126.432476640919600 Change is -0.000000008915791 DEMax= 8.92D-09 State 1 2nd order lowering -0.228068223750E-08 norm 5.86D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000035039585698 Eigenvalues at current iteration: Root 1 : -126.432476650034400 Change is -0.000000009114729 DEMax= 9.11D-09 State 1 2nd order lowering -0.189257025808E-08 norm 5.25D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000022872381989 Eigenvalues at current iteration: Root 1 : -126.432476655577000 Change is -0.000000005542631 DEMax= 5.54D-09 State 1 2nd order lowering -0.105117099444E-08 norm 4.04D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000017407408618 Eigenvalues at current iteration: Root 1 : -126.432476659426500 Change is -0.000000003849536 DEMax= 3.85D-09 State 1 2nd order lowering -0.869445279609E-09 norm 3.64D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000016361315818 Eigenvalues at current iteration: Root 1 : -126.432476662770600 Change is -0.000000003344070 DEMax= 3.34D-09 State 1 2nd order lowering -0.655099832737E-09 norm 3.13D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000010835291336 Eigenvalues at current iteration: Root 1 : -126.432476664835300 Change is -0.000000002064695 DEMax= 2.06D-09 State 1 2nd order lowering -0.440960254153E-09 norm 2.55D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000007592627104 Eigenvalues at current iteration: Root 1 : -126.432476666181500 Change is -0.000000001346180 DEMax= 1.35D-09 State 1 2nd order lowering -0.267976803346E-09 norm 2.06D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000007191090186 Eigenvalues at current iteration: Root 1 : -126.432476667355600 Change is -0.000000001174101 DEMax= 1.17D-09 State 1 2nd order lowering -0.275120463277E-09 norm 1.99D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000005501258202 Eigenvalues at current iteration: Root 1 : -126.432476668171000 Change is -0.000000000815405 DEMax= 8.15D-10 State 1 2nd order lowering -0.157667966221E-09 norm 1.56D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000004935829708 Eigenvalues at current iteration: Root 1 : -126.432476668738100 Change is -0.000000000567098 DEMax= 5.67D-10 State 1 2nd order lowering -0.129155169799E-09 norm 1.41D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000005873579308 Eigenvalues at current iteration: Root 1 : -126.432476669278200 Change is -0.000000000540169 DEMax= 5.40D-10 State 1 2nd order lowering -0.121859270595E-09 norm 1.35D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000005478496608 Eigenvalues at current iteration: Root 1 : -126.432476669703100 Change is -0.000000000424848 DEMax= 4.25D-10 State 1 2nd order lowering -0.925129992973E-10 norm 1.18D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000004898422169 Eigenvalues at current iteration: Root 1 : -126.432476670026100 Change is -0.000000000322999 DEMax= 3.23D-10 State 1 2nd order lowering -0.711001230303E-10 norm 1.04D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000004887854041 Eigenvalues at current iteration: Root 1 : -126.432476670303900 Change is -0.000000000277851 DEMax= 2.78D-10 State 1 2nd order lowering -0.668035688941E-10 norm 1.00D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000004920727030 Eigenvalues at current iteration: Root 1 : -126.432476670555100 Change is -0.000000000251120 DEMax= 2.51D-10 State 1 2nd order lowering -0.442320969302E-10 norm 8.21D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000003152543135 Eigenvalues at current iteration: Root 1 : -126.432476670700100 Change is -0.000000000145064 DEMax= 1.45D-10 State 1 2nd order lowering -0.335080722280E-10 norm 7.09D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000002885925686 Eigenvalues at current iteration: Root 1 : -126.432476670847100 Change is -0.000000000146954 DEMax= 1.47D-10 State 1 2nd order lowering -0.251756886597E-10 norm 6.16D-07 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000002288095363 Eigenvalues at current iteration: Root 1 : -126.432476670933700 Change is -0.000000000086658 DEMax= 8.67D-11 State 1 2nd order lowering -0.168615059090E-10 norm 5.04D-07 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000001638689357 Eigenvalues at current iteration: Root 1 : -126.432476670989400 Change is -0.000000000055635 DEMax= 5.56D-11 State 1 2nd order lowering -0.108556726362E-10 norm 4.07D-07 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000001267762643 Eigenvalues at current iteration: Root 1 : -126.432476671026900 Change is -0.000000000037517 DEMax= 3.75D-11 State 1 2nd order lowering -0.891899553401E-11 norm 3.65D-07 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000001229126296 Eigenvalues at current iteration: Root 1 : -126.432476671059200 Change is -0.000000000032287 DEMax= 3.23D-11 State 1 2nd order lowering -0.621022096282E-11 norm 3.06D-07 Iteration 49 internal iteration 49 dimension is 49 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.432476671079300 Change is -0.000000000020108 DEMax= 2.01D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4324766711 Full Convergence on CI vector ITN= 8 MaxIt=*** E= -126.4324766711 DE=-3.44D-03 Acc= 1.00D-10 Lan= 49 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4324767 ( 1)-0.8224531 ( 435) 0.3310304 ( 467)-0.1561081 ( 443) 0.1561081 ( 45) 0.1479324 ( 10) 0.1479324 ( 410)-0.1449997 ( 415) 0.1449997 ( 40)-0.1146976 ( 1275)-0.0819316 ( 666)-0.0819316 ( 48)-0.0783934 ( 1261) 0.0639656 ( 465) 0.0472036 ( 496) 0.0472036 ( 3832) 0.0432870 ( 3837)-0.0432870 ( 1244) 0.0414593 ( 649)-0.0414593 ( 1310) 0.0411218 ( 190)-0.0403361 ( 36) 0.0366725 ( 3) 0.0366725 ( 172) 0.0363043 ( 1499) 0.0342236 ( 795)-0.0342236 ( 3916) 0.0310499 ( 2145) 0.0271636 ( 3666)-0.0264139 ( 3746) 0.0264139 ( 2109)-0.0228438 ( 3606)-0.0224894 ( 3620) 0.0224894 ( 10189) 0.0206494 ( 10203)-0.0206494 ( 662) 0.0195281 ( 1257)-0.0195281 ( 7) 0.0188321 ( 37)-0.0188321 ( 10154)-0.0170934 ( 2116) 0.0168978 ( 2130)-0.0168978 ( 4951) 0.0168731 ( 6217)-0.0168731 ( 407)-0.0143606 ( 4969)-0.0136350 ( 6235) 0.0136350 ( 9878)-0.0134444 ( 10013) 0.0134444 ( 73)-0.0132258 ( 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 : -126.433583461782500 DEMax= 0.00D+00 State 1 2nd order lowering -0.778639273532E-05 norm 3.81D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000534487724963 Eigenvalues at current iteration: Root 1 : -126.433641902226100 Change is -0.000058440443638 DEMax= 5.84D-05 State 1 2nd order lowering -0.980319988842E-05 norm 3.93D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000486095402677 Eigenvalues at current iteration: Root 1 : -126.433680469717300 Change is -0.000038567491217 DEMax= 3.86D-05 State 1 2nd order lowering -0.241366412005E-05 norm 1.96D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000149277027715 Eigenvalues at current iteration: Root 1 : -126.433687397785400 Change is -0.000006928068089 DEMax= 6.93D-06 State 1 2nd order lowering -0.502744095330E-06 norm 9.34D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000123348837104 Eigenvalues at current iteration: Root 1 : -126.433689980068600 Change is -0.000002582283230 DEMax= 2.58D-06 State 1 2nd order lowering -0.518183671009E-06 norm 9.11D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000205539757946 Eigenvalues at current iteration: Root 1 : -126.433692598520800 Change is -0.000002618452186 DEMax= 2.62D-06 State 1 2nd order lowering -0.204888424292E-06 norm 5.72D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000086495326779 Eigenvalues at current iteration: Root 1 : -126.433693217998400 Change is -0.000000619477547 DEMax= 6.19D-07 State 1 2nd order lowering -0.134588998860E-06 norm 4.46D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000094444869860 Eigenvalues at current iteration: Root 1 : -126.433693642769900 Change is -0.000000424771557 DEMax= 4.25D-07 State 1 2nd order lowering -0.110869785961E-06 norm 4.05D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000125208596063 Eigenvalues at current iteration: Root 1 : -126.433694046477700 Change is -0.000000403707745 DEMax= 4.04D-07 State 1 2nd order lowering -0.875653137952E-07 norm 3.62D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000118020367584 Eigenvalues at current iteration: Root 1 : -126.433694340467200 Change is -0.000000293989558 DEMax= 2.94D-07 State 1 2nd order lowering -0.270685441089E-07 norm 2.06D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000048800483843 Eigenvalues at current iteration: Root 1 : -126.433694416959900 Change is -0.000000076492626 DEMax= 7.65D-08 State 1 2nd order lowering -0.229283989349E-07 norm 1.86D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000105615366282 Eigenvalues at current iteration: Root 1 : -126.433694535481600 Change is -0.000000118521712 DEMax= 1.19D-07 State 1 2nd order lowering -0.296087498489E-07 norm 2.09D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000109505276126 Eigenvalues at current iteration: Root 1 : -126.433694640114800 Change is -0.000000104633187 DEMax= 1.05D-07 State 1 2nd order lowering -0.165363913589E-07 norm 1.60D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000067511693276 Eigenvalues at current iteration: Root 1 : -126.433694693969200 Change is -0.000000053854478 DEMax= 5.39D-08 State 1 2nd order lowering -0.114634639517E-07 norm 1.33D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000065826802184 Eigenvalues at current iteration: Root 1 : -126.433694738023800 Change is -0.000000044054559 DEMax= 4.41D-08 State 1 2nd order lowering -0.133626125269E-07 norm 1.40D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000092188510974 Eigenvalues at current iteration: Root 1 : -126.433694793656300 Change is -0.000000055632540 DEMax= 5.56D-08 State 1 2nd order lowering -0.102852565428E-07 norm 1.25D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000057899254734 Eigenvalues at current iteration: Root 1 : -126.433694825883700 Change is -0.000000032227405 DEMax= 3.22D-08 State 1 2nd order lowering -0.588981059503E-08 norm 9.67D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000048077101665 Eigenvalues at current iteration: Root 1 : -126.433694850287300 Change is -0.000000024403576 DEMax= 2.44D-08 State 1 2nd order lowering -0.709915186343E-08 norm 1.01D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000054037277071 Eigenvalues at current iteration: Root 1 : -126.433694876355800 Change is -0.000000026068463 DEMax= 2.61D-08 State 1 2nd order lowering -0.578183007193E-08 norm 9.31D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000042884909591 Eigenvalues at current iteration: Root 1 : -126.433694896326100 Change is -0.000000019970344 DEMax= 2.00D-08 State 1 2nd order lowering -0.398285593601E-08 norm 7.78D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000029963852605 Eigenvalues at current iteration: Root 1 : -126.433694909946100 Change is -0.000000013619996 DEMax= 1.36D-08 State 1 2nd order lowering -0.294826849787E-08 norm 6.80D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000028943594019 Eigenvalues at current iteration: Root 1 : -126.433694922974100 Change is -0.000000013028014 DEMax= 1.30D-08 State 1 2nd order lowering -0.362501004654E-08 norm 7.15D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000024686804928 Eigenvalues at current iteration: Root 1 : -126.433694934169300 Change is -0.000000011195112 DEMax= 1.12D-08 State 1 2nd order lowering -0.194325126604E-08 norm 5.50D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000016286463941 Eigenvalues at current iteration: Root 1 : -126.433694941047600 Change is -0.000000006878338 DEMax= 6.88D-09 State 1 2nd order lowering -0.180270858616E-08 norm 5.26D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000023506325476 Eigenvalues at current iteration: Root 1 : -126.433694949440200 Change is -0.000000008392576 DEMax= 8.39D-09 State 1 2nd order lowering -0.201638277108E-08 norm 5.48D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000022483328386 Eigenvalues at current iteration: Root 1 : -126.433694956615200 Change is -0.000000007175004 DEMax= 7.18D-09 State 1 2nd order lowering -0.147848823427E-08 norm 4.67D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000015607679745 Eigenvalues at current iteration: Root 1 : -126.433694961055400 Change is -0.000000004440210 DEMax= 4.44D-09 State 1 2nd order lowering -0.938949767625E-09 norm 3.80D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000014312948339 Eigenvalues at current iteration: Root 1 : -126.433694964601200 Change is -0.000000003545850 DEMax= 3.55D-09 State 1 2nd order lowering -0.946719015815E-09 norm 3.73D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000015422892795 Eigenvalues at current iteration: Root 1 : -126.433694968043200 Change is -0.000000003441983 DEMax= 3.44D-09 State 1 2nd order lowering -0.560482726399E-09 norm 2.90D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000008033384393 Eigenvalues at current iteration: Root 1 : -126.433694969619000 Change is -0.000000001575771 DEMax= 1.58D-09 State 1 2nd order lowering -0.351336549875E-09 norm 2.29D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000006885192638 Eigenvalues at current iteration: Root 1 : -126.433694970772900 Change is -0.000000001153907 DEMax= 1.15D-09 State 1 2nd order lowering -0.269164043446E-09 norm 2.02D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000007033044460 Eigenvalues at current iteration: Root 1 : -126.433694971782500 Change is -0.000000001009596 DEMax= 1.01D-09 State 1 2nd order lowering -0.193475839837E-09 norm 1.71D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000005192423720 Eigenvalues at current iteration: Root 1 : -126.433694972419600 Change is -0.000000000637158 DEMax= 6.37D-10 State 1 2nd order lowering -0.128904680812E-09 norm 1.39D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000004114859445 Eigenvalues at current iteration: Root 1 : -126.433694972843800 Change is -0.000000000424151 DEMax= 4.24D-10 State 1 2nd order lowering -0.937654672859E-10 norm 1.20D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000004337664211 Eigenvalues at current iteration: Root 1 : -126.433694973218800 Change is -0.000000000375053 DEMax= 3.75D-10 State 1 2nd order lowering -0.768847531570E-10 norm 1.06D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000003021177771 Eigenvalues at current iteration: Root 1 : -126.433694973443100 Change is -0.000000000224219 DEMax= 2.24D-10 State 1 2nd order lowering -0.407568236566E-10 norm 7.97D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000002484806629 Eigenvalues at current iteration: Root 1 : -126.433694973592800 Change is -0.000000000149754 DEMax= 1.50D-10 State 1 2nd order lowering -0.331725172561E-10 norm 7.08D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000002412291757 Eigenvalues at current iteration: Root 1 : -126.433694973714100 Change is -0.000000000121247 DEMax= 1.21D-10 State 1 2nd order lowering -0.273869135327E-10 norm 6.38D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000002165789720 Eigenvalues at current iteration: Root 1 : -126.433694973807000 Change is -0.000000000092953 DEMax= 9.30D-11 State 1 2nd order lowering -0.170511387308E-10 norm 5.12D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001679067615 Eigenvalues at current iteration: Root 1 : -126.433694973867100 Change is -0.000000000060126 DEMax= 6.01D-11 State 1 2nd order lowering -0.137696526605E-10 norm 4.59D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000001827408148 Eigenvalues at current iteration: Root 1 : -126.433694973922800 Change is -0.000000000055692 DEMax= 5.57D-11 State 1 2nd order lowering -0.137512260417E-10 norm 4.50D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000001797140362 Eigenvalues at current iteration: Root 1 : -126.433694973971500 Change is -0.000000000048672 DEMax= 4.87D-11 State 1 2nd order lowering -0.100203462999E-10 norm 3.93D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000001580718120 Eigenvalues at current iteration: Root 1 : -126.433694974009600 Change is -0.000000000038114 DEMax= 3.81D-11 State 1 2nd order lowering -0.910274486427E-11 norm 3.71D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000001622358249 Eigenvalues at current iteration: Root 1 : -126.433694974072700 Change is -0.000000000063054 DEMax= 6.31D-11 State 1 2nd order lowering -0.781321438905E-11 norm 3.42D-07 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000001335339111 Eigenvalues at current iteration: Root 1 : -126.433694974100100 Change is -0.000000000027413 DEMax= 2.74D-11 State 1 2nd order lowering -0.541955779085E-11 norm 2.86D-07 Iteration 46 internal iteration 46 dimension is 46 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.433694974117900 Change is -0.000000000017820 DEMax= 1.78D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4336949741 Full Convergence on CI vector ITN= 9 MaxIt=*** E= -126.4336949741 DE=-1.22D-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 -126.4336950 ( 1)-0.8219163 ( 435) 0.3330281 ( 467)-0.1558899 ( 443) 0.1558899 ( 10) 0.1474224 ( 45) 0.1474224 ( 415) 0.1446387 ( 410)-0.1446387 ( 40)-0.1141372 ( 666)-0.0819444 ( 1275)-0.0819444 ( 48)-0.0782565 ( 1261) 0.0638920 ( 496) 0.0470362 ( 465) 0.0470362 ( 3837)-0.0438727 ( 3832) 0.0438727 ( 1244) 0.0413322 ( 649)-0.0413322 ( 1310) 0.0412315 ( 190)-0.0402329 ( 3) 0.0362737 ( 36) 0.0362737 ( 172) 0.0358807 ( 1499) 0.0341661 ( 795)-0.0341661 ( 3916) 0.0316609 ( 2145) 0.0271934 ( 3666)-0.0267847 ( 3746) 0.0267847 ( 2109)-0.0226605 ( 3620) 0.0226133 ( 3606)-0.0226133 ( 10189) 0.0210172 ( 10203)-0.0210172 ( 1257)-0.0203509 ( 662) 0.0203509 ( 7) 0.0191928 ( 37)-0.0191928 ( 10154)-0.0175744 ( 6217)-0.0170881 ( 4951) 0.0170881 ( 2116) 0.0167205 ( 2130)-0.0167205 ( 407)-0.0152377 ( 4969)-0.0137748 ( 6235) 0.0137748 ( 9878)-0.0135309 ( 10013) 0.0135309 ( 10296)-0.0134679 ( 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 : -126.434167744145600 DEMax= 0.00D+00 State 1 2nd order lowering -0.653574605792E-05 norm 3.50D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000574727479258 Eigenvalues at current iteration: Root 1 : -126.434220279933800 Change is -0.000052535788214 DEMax= 5.25D-05 State 1 2nd order lowering -0.678956573322E-05 norm 3.29D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000398307407768 Eigenvalues at current iteration: Root 1 : -126.434245437302700 Change is -0.000025157368867 DEMax= 2.52D-05 State 1 2nd order lowering -0.167715467166E-05 norm 1.61D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000089861697043 Eigenvalues at current iteration: Root 1 : -126.434249837063600 Change is -0.000004399760911 DEMax= 4.40D-06 State 1 2nd order lowering -0.289511680075E-06 norm 7.14D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000095733857711 Eigenvalues at current iteration: Root 1 : -126.434251500469600 Change is -0.000001663405982 DEMax= 1.66D-06 State 1 2nd order lowering -0.297313991835E-06 norm 6.84D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000116331800054 Eigenvalues at current iteration: Root 1 : -126.434252718780800 Change is -0.000001218311269 DEMax= 1.22D-06 State 1 2nd order lowering -0.108492254176E-06 norm 4.14D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000057193441921 Eigenvalues at current iteration: Root 1 : -126.434253038106300 Change is -0.000000319325480 DEMax= 3.19D-07 State 1 2nd order lowering -0.811613562734E-07 norm 3.42D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000069388775084 Eigenvalues at current iteration: Root 1 : -126.434253288040700 Change is -0.000000249934402 DEMax= 2.50D-07 State 1 2nd order lowering -0.671933598299E-07 norm 3.20D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000116397545133 Eigenvalues at current iteration: Root 1 : -126.434253596053100 Change is -0.000000308012389 DEMax= 3.08D-07 State 1 2nd order lowering -0.611827674868E-07 norm 3.01D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000086409473202 Eigenvalues at current iteration: Root 1 : -126.434253786069500 Change is -0.000000190016380 DEMax= 1.90D-07 State 1 2nd order lowering -0.171358408304E-07 norm 1.65D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000033940791969 Eigenvalues at current iteration: Root 1 : -126.434253838889400 Change is -0.000000052819956 DEMax= 5.28D-08 State 1 2nd order lowering -0.172196085836E-07 norm 1.59D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000067916270759 Eigenvalues at current iteration: Root 1 : -126.434253921614400 Change is -0.000000082724995 DEMax= 8.27D-08 State 1 2nd order lowering -0.167416490532E-07 norm 1.58D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000055010342241 Eigenvalues at current iteration: Root 1 : -126.434253976463600 Change is -0.000000054849153 DEMax= 5.48D-08 State 1 2nd order lowering -0.829856066344E-08 norm 1.13D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000034810775028 Eigenvalues at current iteration: Root 1 : -126.434254002976100 Change is -0.000000026512524 DEMax= 2.65D-08 State 1 2nd order lowering -0.596521477544E-08 norm 9.55D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000040445725676 Eigenvalues at current iteration: Root 1 : -126.434254026746700 Change is -0.000000023770610 DEMax= 2.38D-08 State 1 2nd order lowering -0.682329777841E-08 norm 9.93D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000049890113640 Eigenvalues at current iteration: Root 1 : -126.434254051690200 Change is -0.000000024943489 DEMax= 2.49D-08 State 1 2nd order lowering -0.372363449887E-08 norm 7.58D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000028613429657 Eigenvalues at current iteration: Root 1 : -126.434254063374900 Change is -0.000000011684719 DEMax= 1.17D-08 State 1 2nd order lowering -0.228972183472E-08 norm 5.98D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000027934857874 Eigenvalues at current iteration: Root 1 : -126.434254072472100 Change is -0.000000009097207 DEMax= 9.10D-09 State 1 2nd order lowering -0.237028132213E-08 norm 5.87D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000028539249076 Eigenvalues at current iteration: Root 1 : -126.434254080498200 Change is -0.000000008026106 DEMax= 8.03D-09 State 1 2nd order lowering -0.161136670346E-08 norm 4.93D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000021973616505 Eigenvalues at current iteration: Root 1 : -126.434254085866700 Change is -0.000000005368435 DEMax= 5.37D-09 State 1 2nd order lowering -0.100569475394E-08 norm 3.90D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000015446358096 Eigenvalues at current iteration: Root 1 : -126.434254089116400 Change is -0.000000003249724 DEMax= 3.25D-09 State 1 2nd order lowering -0.712537680006E-09 norm 3.30D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000015108400712 Eigenvalues at current iteration: Root 1 : -126.434254091854800 Change is -0.000000002738346 DEMax= 2.74D-09 State 1 2nd order lowering -0.642215388300E-09 norm 3.03D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000011448957189 Eigenvalues at current iteration: Root 1 : -126.434254093696300 Change is -0.000000001841499 DEMax= 1.84D-09 State 1 2nd order lowering -0.300696522096E-09 norm 2.17D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000007828897221 Eigenvalues at current iteration: Root 1 : -126.434254094741600 Change is -0.000000001045379 DEMax= 1.05D-09 State 1 2nd order lowering -0.270734163857E-09 norm 2.02D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000009632424795 Eigenvalues at current iteration: Root 1 : -126.434254095845200 Change is -0.000000001103558 DEMax= 1.10D-09 State 1 2nd order lowering -0.257406339243E-09 norm 1.97D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000009274984246 Eigenvalues at current iteration: Root 1 : -126.434254096791500 Change is -0.000000000946329 DEMax= 9.46D-10 State 1 2nd order lowering -0.192410492699E-09 norm 1.70D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000007019489086 Eigenvalues at current iteration: Root 1 : -126.434254097432400 Change is -0.000000000640924 DEMax= 6.41D-10 State 1 2nd order lowering -0.147948387832E-09 norm 1.51D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000007514956138 Eigenvalues at current iteration: Root 1 : -126.434254098047300 Change is -0.000000000614904 DEMax= 6.15D-10 State 1 2nd order lowering -0.171229749558E-09 norm 1.58D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000008592900647 Eigenvalues at current iteration: Root 1 : -126.434254098701200 Change is -0.000000000653813 DEMax= 6.54D-10 State 1 2nd order lowering -0.124346508202E-09 norm 1.37D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000005763481711 Eigenvalues at current iteration: Root 1 : -126.434254099108300 Change is -0.000000000407127 DEMax= 4.07D-10 State 1 2nd order lowering -0.860832559939E-10 norm 1.14D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000004744078579 Eigenvalues at current iteration: Root 1 : -126.434254099417300 Change is -0.000000000308987 DEMax= 3.09D-10 State 1 2nd order lowering -0.706856920035E-10 norm 1.03D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000004121465534 Eigenvalues at current iteration: Root 1 : -126.434254099658800 Change is -0.000000000241485 DEMax= 2.41D-10 State 1 2nd order lowering -0.487634240908E-10 norm 8.48D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000002774834588 Eigenvalues at current iteration: Root 1 : -126.434254099802700 Change is -0.000000000143913 DEMax= 1.44D-10 State 1 2nd order lowering -0.295352016774E-10 norm 6.62D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000001988187783 Eigenvalues at current iteration: Root 1 : -126.434254099892200 Change is -0.000000000089543 DEMax= 8.95D-11 State 1 2nd order lowering -0.186588134029E-10 norm 5.36D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001872983550 Eigenvalues at current iteration: Root 1 : -126.434254099964300 Change is -0.000000000072049 DEMax= 7.20D-11 State 1 2nd order lowering -0.140530907952E-10 norm 4.53D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001181550127 Eigenvalues at current iteration: Root 1 : -126.434254100003900 Change is -0.000000000039648 DEMax= 3.96D-11 State 1 2nd order lowering -0.727243606996E-11 norm 3.35D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.434254100029700 Change is -0.000000000025778 DEMax= 2.58D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4342541000 Full Convergence on CI vector ITN= 10 MaxIt=*** E= -126.4342541000 DE=-5.59D-04 Acc= 1.00D-10 Lan= 37 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4342541 ( 1)-0.8218036 ( 435) 0.3340458 ( 443) 0.1556230 ( 467)-0.1556230 ( 10) 0.1470210 ( 45) 0.1470210 ( 410)-0.1444679 ( 415) 0.1444679 ( 40)-0.1137434 ( 666)-0.0819445 ( 1275)-0.0819445 ( 48)-0.0780691 ( 1261) 0.0637863 ( 496) 0.0469449 ( 465) 0.0469449 ( 3832) 0.0439592 ( 3837)-0.0439592 ( 649)-0.0413047 ( 1244) 0.0413047 ( 1310) 0.0413036 ( 190)-0.0402350 ( 3) 0.0363622 ( 36) 0.0363622 ( 172) 0.0356743 ( 1499) 0.0341482 ( 795)-0.0341482 ( 3916) 0.0318719 ( 2145) 0.0273115 ( 3746) 0.0267544 ( 3666)-0.0267544 ( 3606)-0.0227041 ( 3620) 0.0227041 ( 2109)-0.0224827 ( 10189) 0.0211037 ( 10203)-0.0211037 ( 662) 0.0208721 ( 1257)-0.0208721 ( 37)-0.0192442 ( 7) 0.0192442 ( 10154)-0.0177028 ( 6217)-0.0172048 ( 4951) 0.0172048 ( 2130)-0.0166066 ( 2116) 0.0166066 ( 407)-0.0141458 ( 6235) 0.0137794 ( 4969)-0.0137794 ( 9878)-0.0136282 ( 10013) 0.0136282 ( 10296)-0.0135846 ( 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 : -126.434556910218400 DEMax= 0.00D+00 State 1 2nd order lowering -0.860744779084E-05 norm 4.02D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000682835988526 Eigenvalues at current iteration: Root 1 : -126.434626296885700 Change is -0.000069386667278 DEMax= 6.94D-05 State 1 2nd order lowering -0.861991562540E-05 norm 3.68D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000419939851061 Eigenvalues at current iteration: Root 1 : -126.434655684954400 Change is -0.000029388068668 DEMax= 2.94D-05 State 1 2nd order lowering -0.201026474616E-05 norm 1.76D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000103276701399 Eigenvalues at current iteration: Root 1 : -126.434660895986600 Change is -0.000005211032217 DEMax= 5.21D-06 State 1 2nd order lowering -0.287609106845E-06 norm 7.12D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000097333277362 Eigenvalues at current iteration: Root 1 : -126.434662488902100 Change is -0.000001592915481 DEMax= 1.59D-06 State 1 2nd order lowering -0.251775703252E-06 norm 6.27D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000073749611938 Eigenvalues at current iteration: Root 1 : -126.434663388309200 Change is -0.000000899407155 DEMax= 8.99D-07 State 1 2nd order lowering -0.747580363557E-07 norm 3.40D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000021563226982 Eigenvalues at current iteration: Root 1 : -126.434663586578500 Change is -0.000000198269319 DEMax= 1.98D-07 State 1 2nd order lowering -0.460673106995E-07 norm 2.58D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000026391429897 Eigenvalues at current iteration: Root 1 : -126.434663723475500 Change is -0.000000136896929 DEMax= 1.37D-07 State 1 2nd order lowering -0.358698090061E-07 norm 2.35D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000048730925765 Eigenvalues at current iteration: Root 1 : -126.434663893020400 Change is -0.000000169544919 DEMax= 1.70D-07 State 1 2nd order lowering -0.358176207684E-07 norm 2.30D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000042571002132 Eigenvalues at current iteration: Root 1 : -126.434664008604900 Change is -0.000000115584513 DEMax= 1.16D-07 State 1 2nd order lowering -0.121901323614E-07 norm 1.36D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000016783375574 Eigenvalues at current iteration: Root 1 : -126.434664039190200 Change is -0.000000030585312 DEMax= 3.06D-08 State 1 2nd order lowering -0.998456606891E-08 norm 1.22D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000039148874214 Eigenvalues at current iteration: Root 1 : -126.434664091962800 Change is -0.000000052772592 DEMax= 5.28D-08 State 1 2nd order lowering -0.110752640592E-07 norm 1.28D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000030361541168 Eigenvalues at current iteration: Root 1 : -126.434664127315900 Change is -0.000000035353111 DEMax= 3.54D-08 State 1 2nd order lowering -0.580533411780E-08 norm 9.42D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000018171055951 Eigenvalues at current iteration: Root 1 : -126.434664145553800 Change is -0.000000018237870 DEMax= 1.82D-08 State 1 2nd order lowering -0.423792099952E-08 norm 8.05D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000019241141949 Eigenvalues at current iteration: Root 1 : -126.434664162832000 Change is -0.000000017278211 DEMax= 1.73D-08 State 1 2nd order lowering -0.529831844830E-08 norm 8.82D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000028337346833 Eigenvalues at current iteration: Root 1 : -126.434664185721200 Change is -0.000000022889168 DEMax= 2.29D-08 State 1 2nd order lowering -0.350027792615E-08 norm 7.31D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000015428163472 Eigenvalues at current iteration: Root 1 : -126.434664196307600 Change is -0.000000010586390 DEMax= 1.06D-08 State 1 2nd order lowering -0.249942521343E-08 norm 6.20D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000018715250575 Eigenvalues at current iteration: Root 1 : -126.434664206941200 Change is -0.000000010633627 DEMax= 1.06D-08 State 1 2nd order lowering -0.290068879901E-08 norm 6.52D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000021470726276 Eigenvalues at current iteration: Root 1 : -126.434664217740300 Change is -0.000000010799113 DEMax= 1.08D-08 State 1 2nd order lowering -0.217641178367E-08 norm 5.76D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000017472899295 Eigenvalues at current iteration: Root 1 : -126.434664225448500 Change is -0.000000007708195 DEMax= 7.71D-09 State 1 2nd order lowering -0.165637005123E-08 norm 5.01D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000016918474677 Eigenvalues at current iteration: Root 1 : -126.434664231327700 Change is -0.000000005879201 DEMax= 5.88D-09 State 1 2nd order lowering -0.148396557711E-08 norm 4.73D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000020831016180 Eigenvalues at current iteration: Root 1 : -126.434664237279100 Change is -0.000000005951364 DEMax= 5.95D-09 State 1 2nd order lowering -0.136814359680E-08 norm 4.46D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000017283847508 Eigenvalues at current iteration: Root 1 : -126.434664241504800 Change is -0.000000004225740 DEMax= 4.23D-09 State 1 2nd order lowering -0.740703807263E-09 norm 3.41D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000013907667968 Eigenvalues at current iteration: Root 1 : -126.434664244266000 Change is -0.000000002761226 DEMax= 2.76D-09 State 1 2nd order lowering -0.837605946212E-09 norm 3.49D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000019111146439 Eigenvalues at current iteration: Root 1 : -126.434664247582600 Change is -0.000000003316572 DEMax= 3.32D-09 State 1 2nd order lowering -0.724615729641E-09 norm 3.30D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000016297527304 Eigenvalues at current iteration: Root 1 : -126.434664250121000 Change is -0.000000002538371 DEMax= 2.54D-09 State 1 2nd order lowering -0.499188407222E-09 norm 2.75D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000011931881180 Eigenvalues at current iteration: Root 1 : -126.434664251788500 Change is -0.000000001667502 DEMax= 1.67D-09 State 1 2nd order lowering -0.355783543950E-09 norm 2.35D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000011570572527 Eigenvalues at current iteration: Root 1 : -126.434664253241000 Change is -0.000000001452506 DEMax= 1.45D-09 State 1 2nd order lowering -0.383153202659E-09 norm 2.35D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000010710421628 Eigenvalues at current iteration: Root 1 : -126.434664254497800 Change is -0.000000001256865 DEMax= 1.26D-09 State 1 2nd order lowering -0.221899128403E-09 norm 1.85D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000006954925480 Eigenvalues at current iteration: Root 1 : -126.434664255257000 Change is -0.000000000759215 DEMax= 7.59D-10 State 1 2nd order lowering -0.164462301262E-09 norm 1.58D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000005964495698 Eigenvalues at current iteration: Root 1 : -126.434664255869900 Change is -0.000000000612829 DEMax= 6.13D-10 State 1 2nd order lowering -0.126839516179E-09 norm 1.39D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000004649982994 Eigenvalues at current iteration: Root 1 : -126.434664256327700 Change is -0.000000000457860 DEMax= 4.58D-10 State 1 2nd order lowering -0.942162663482E-10 norm 1.18D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000002976138629 Eigenvalues at current iteration: Root 1 : -126.434664256613700 Change is -0.000000000285993 DEMax= 2.86D-10 State 1 2nd order lowering -0.556151021783E-10 norm 9.26D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002353832044 Eigenvalues at current iteration: Root 1 : -126.434664256820600 Change is -0.000000000206867 DEMax= 2.07D-10 State 1 2nd order lowering -0.427790125921E-10 norm 8.08D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000002157316936 Eigenvalues at current iteration: Root 1 : -126.434664256980000 Change is -0.000000000159446 DEMax= 1.59D-10 State 1 2nd order lowering -0.308005638891E-10 norm 6.73D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001439628725 Eigenvalues at current iteration: Root 1 : -126.434664257068800 Change is -0.000000000088747 DEMax= 8.87D-11 State 1 2nd order lowering -0.186390588670E-10 norm 5.36D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001466007186 Eigenvalues at current iteration: Root 1 : -126.434664257141300 Change is -0.000000000072490 DEMax= 7.25D-11 State 1 2nd order lowering -0.165587060322E-10 norm 4.98D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001449386444 Eigenvalues at current iteration: Root 1 : -126.434664257200700 Change is -0.000000000059387 DEMax= 5.94D-11 State 1 2nd order lowering -0.130568638559E-10 norm 4.42D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001296053175 Eigenvalues at current iteration: Root 1 : -126.434664257245400 Change is -0.000000000044693 DEMax= 4.47D-11 State 1 2nd order lowering -0.752960780625E-11 norm 3.44D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001014947321 Eigenvalues at current iteration: Root 1 : -126.434664257273500 Change is -0.000000000028109 DEMax= 2.81D-11 State 1 2nd order lowering -0.658223978142E-11 norm 3.14D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000001026734089 Eigenvalues at current iteration: Root 1 : -126.434664257297100 Change is -0.000000000023675 DEMax= 2.37D-11 State 1 2nd order lowering -0.526964459006E-11 norm 2.79D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.434664257314300 Change is -0.000000000017110 DEMax= 1.71D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4346642573 Full Convergence on CI vector ITN= 11 MaxIt=*** E= -126.4346642573 DE=-4.10D-04 Acc= 1.00D-10 Lan= 42 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4346643 ( 1)-0.8221437 ( 435) 0.3339435 ( 467)-0.1552493 ( 443) 0.1552493 ( 10) 0.1467352 ( 45) 0.1467352 ( 415) 0.1443186 ( 410)-0.1443186 ( 40)-0.1134474 ( 1275)-0.0818747 ( 666)-0.0818747 ( 48)-0.0779476 ( 1261) 0.0636400 ( 496) 0.0469445 ( 465) 0.0469445 ( 3832) 0.0439986 ( 3837)-0.0439986 ( 649)-0.0413436 ( 1244) 0.0413436 ( 1310) 0.0413088 ( 190)-0.0402960 ( 3) 0.0367811 ( 36) 0.0367811 ( 172) 0.0354997 ( 1499) 0.0341716 ( 795)-0.0341716 ( 3916) 0.0319251 ( 2145) 0.0275006 ( 3666)-0.0267541 ( 3746) 0.0267541 ( 3620) 0.0227097 ( 3606)-0.0227097 ( 2109)-0.0223312 ( 10189) 0.0211021 ( 10203)-0.0211021 ( 1257)-0.0210453 ( 662) 0.0210453 ( 7) 0.0193634 ( 37)-0.0193634 ( 10154)-0.0177866 ( 4951) 0.0172445 ( 6217)-0.0172445 ( 2130)-0.0164725 ( 2116) 0.0164725 ( 407)-0.0137882 ( 4969)-0.0137872 ( 6235) 0.0137872 ( 9878)-0.0136271 ( 10013) 0.0136271 ( 10296)-0.0135982 ( 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 : -126.434988033981600 DEMax= 0.00D+00 State 1 2nd order lowering -0.115036172157E-04 norm 4.64D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000752902183625 Eigenvalues at current iteration: Root 1 : -126.435078618641900 Change is -0.000090584660285 DEMax= 9.06D-05 State 1 2nd order lowering -0.113533006967E-04 norm 4.20D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000445040850073 Eigenvalues at current iteration: Root 1 : -126.435115302630100 Change is -0.000036683988199 DEMax= 3.67D-05 State 1 2nd order lowering -0.259978210616E-05 norm 2.00D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000119814780987 Eigenvalues at current iteration: Root 1 : -126.435122200928000 Change is -0.000006898297883 DEMax= 6.90D-06 State 1 2nd order lowering -0.344572183648E-06 norm 7.81D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000118585484895 Eigenvalues at current iteration: Root 1 : -126.435124107771600 Change is -0.000001906843579 DEMax= 1.91D-06 State 1 2nd order lowering -0.278209911077E-06 norm 6.58D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000079036561988 Eigenvalues at current iteration: Root 1 : -126.435125043914700 Change is -0.000000936143152 DEMax= 9.36D-07 State 1 2nd order lowering -0.704342318754E-07 norm 3.35D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000018106979994 Eigenvalues at current iteration: Root 1 : -126.435125256831200 Change is -0.000000212916447 DEMax= 2.13D-07 State 1 2nd order lowering -0.388924696226E-07 norm 2.43D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000020680276222 Eigenvalues at current iteration: Root 1 : -126.435125380767200 Change is -0.000000123936090 DEMax= 1.24D-07 State 1 2nd order lowering -0.393689774717E-07 norm 2.40D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000040286040350 Eigenvalues at current iteration: Root 1 : -126.435125548248700 Change is -0.000000167481502 DEMax= 1.67D-07 State 1 2nd order lowering -0.392179760673E-07 norm 2.41D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000040907074858 Eigenvalues at current iteration: Root 1 : -126.435125683648000 Change is -0.000000135399247 DEMax= 1.35D-07 State 1 2nd order lowering -0.134243911750E-07 norm 1.49D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000025451249490 Eigenvalues at current iteration: Root 1 : -126.435125739368700 Change is -0.000000055720662 DEMax= 5.57D-08 State 1 2nd order lowering -0.202752617107E-07 norm 1.70D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000054932514986 Eigenvalues at current iteration: Root 1 : -126.435125835346000 Change is -0.000000095977299 DEMax= 9.60D-08 State 1 2nd order lowering -0.208444131884E-07 norm 1.74D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000043051013635 Eigenvalues at current iteration: Root 1 : -126.435125898855300 Change is -0.000000063509304 DEMax= 6.35D-08 State 1 2nd order lowering -0.111437495651E-07 norm 1.33D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000037971334279 Eigenvalues at current iteration: Root 1 : -126.435125942693800 Change is -0.000000043838497 DEMax= 4.38D-08 State 1 2nd order lowering -0.101837365590E-07 norm 1.27D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000055131277329 Eigenvalues at current iteration: Root 1 : -126.435125994494300 Change is -0.000000051800583 DEMax= 5.18D-08 State 1 2nd order lowering -0.159958243442E-07 norm 1.49D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000060587645422 Eigenvalues at current iteration: Root 1 : -126.435126045740800 Change is -0.000000051246502 DEMax= 5.12D-08 State 1 2nd order lowering -0.806348276041E-08 norm 1.12D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000039295762081 Eigenvalues at current iteration: Root 1 : -126.435126073918600 Change is -0.000000028177737 DEMax= 2.82D-08 State 1 2nd order lowering -0.716269143563E-08 norm 1.05D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000054025253313 Eigenvalues at current iteration: Root 1 : -126.435126107440700 Change is -0.000000033522099 DEMax= 3.35D-08 State 1 2nd order lowering -0.745707961618E-08 norm 1.05D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000045434536105 Eigenvalues at current iteration: Root 1 : -126.435126132892100 Change is -0.000000025451456 DEMax= 2.55D-08 State 1 2nd order lowering -0.537839346911E-08 norm 8.93D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000033929341056 Eigenvalues at current iteration: Root 1 : -126.435126150011700 Change is -0.000000017119604 DEMax= 1.71D-08 State 1 2nd order lowering -0.368669936236E-08 norm 7.49D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000030027170508 Eigenvalues at current iteration: Root 1 : -126.435126163535400 Change is -0.000000013523660 DEMax= 1.35D-08 State 1 2nd order lowering -0.324880415404E-08 norm 6.98D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000029442964097 Eigenvalues at current iteration: Root 1 : -126.435126175594800 Change is -0.000000012059417 DEMax= 1.21D-08 State 1 2nd order lowering -0.225358469027E-08 norm 5.73D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000016471332286 Eigenvalues at current iteration: Root 1 : -126.435126181727400 Change is -0.000000006132552 DEMax= 6.13D-09 State 1 2nd order lowering -0.126176595561E-08 norm 4.43D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000015507632392 Eigenvalues at current iteration: Root 1 : -126.435126186829100 Change is -0.000000005101739 DEMax= 5.10D-09 State 1 2nd order lowering -0.142091117458E-08 norm 4.53D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000016443991647 Eigenvalues at current iteration: Root 1 : -126.435126191848500 Change is -0.000000005019388 DEMax= 5.02D-09 State 1 2nd order lowering -0.945611452066E-09 norm 3.79D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000010926256170 Eigenvalues at current iteration: Root 1 : -126.435126194967300 Change is -0.000000003118842 DEMax= 3.12D-09 State 1 2nd order lowering -0.619876390641E-09 norm 3.04D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000007299870165 Eigenvalues at current iteration: Root 1 : -126.435126196930300 Change is -0.000000001963002 DEMax= 1.96D-09 State 1 2nd order lowering -0.455392734787E-09 norm 2.64D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000008261147680 Eigenvalues at current iteration: Root 1 : -126.435126198835100 Change is -0.000000001904738 DEMax= 1.90D-09 State 1 2nd order lowering -0.416338528720E-09 norm 2.47D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000006405811721 Eigenvalues at current iteration: Root 1 : -126.435126200120400 Change is -0.000000001285315 DEMax= 1.29D-09 State 1 2nd order lowering -0.234560052169E-09 norm 1.92D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000005490613853 Eigenvalues at current iteration: Root 1 : -126.435126201031300 Change is -0.000000000910930 DEMax= 9.11D-10 State 1 2nd order lowering -0.214870402331E-09 norm 1.79D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000005335372666 Eigenvalues at current iteration: Root 1 : -126.435126201787100 Change is -0.000000000755790 DEMax= 7.56D-10 State 1 2nd order lowering -0.169431749812E-09 norm 1.60D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005217908493 Eigenvalues at current iteration: Root 1 : -126.435126202421100 Change is -0.000000000633960 DEMax= 6.34D-10 State 1 2nd order lowering -0.118374597842E-09 norm 1.34D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003675620685 Eigenvalues at current iteration: Root 1 : -126.435126202800300 Change is -0.000000000379259 DEMax= 3.79D-10 State 1 2nd order lowering -0.837961401163E-10 norm 1.13D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000003623869988 Eigenvalues at current iteration: Root 1 : -126.435126203114600 Change is -0.000000000314316 DEMax= 3.14D-10 State 1 2nd order lowering -0.639528315534E-10 norm 9.83D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000003083131510 Eigenvalues at current iteration: Root 1 : -126.435126203340900 Change is -0.000000000226279 DEMax= 2.26D-10 State 1 2nd order lowering -0.393911438354E-10 norm 7.73D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000002097351762 Eigenvalues at current iteration: Root 1 : -126.435126203467500 Change is -0.000000000126619 DEMax= 1.27D-10 State 1 2nd order lowering -0.300122205557E-10 norm 6.75D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000002400429525 Eigenvalues at current iteration: Root 1 : -126.435126203587300 Change is -0.000000000119755 DEMax= 1.20D-10 State 1 2nd order lowering -0.251351291078E-10 norm 6.19D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000002199955795 Eigenvalues at current iteration: Root 1 : -126.435126203680700 Change is -0.000000000093351 DEMax= 9.34D-11 State 1 2nd order lowering -0.202123774379E-10 norm 5.43D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001661239047 Eigenvalues at current iteration: Root 1 : -126.435126203741800 Change is -0.000000000061121 DEMax= 6.11D-11 State 1 2nd order lowering -0.127847120955E-10 norm 4.44D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001630708970 Eigenvalues at current iteration: Root 1 : -126.435126203792400 Change is -0.000000000050662 DEMax= 5.07D-11 State 1 2nd order lowering -0.110344035744E-10 norm 4.08D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000001515924577 Eigenvalues at current iteration: Root 1 : -126.435126203833600 Change is -0.000000000041126 DEMax= 4.11D-11 State 1 2nd order lowering -0.747248157474E-11 norm 3.38D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000001092507573 Eigenvalues at current iteration: Root 1 : -126.435126203859300 Change is -0.000000000025722 DEMax= 2.57D-11 State 1 2nd order lowering -0.590562675452E-11 norm 2.96D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.435126203879300 Change is -0.000000000020066 DEMax= 2.01D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4351262039 Full Convergence on CI vector ITN= 12 MaxIt=*** E= -126.4351262039 DE=-4.62D-04 Acc= 1.00D-10 Lan= 43 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4351262 ( 1)-0.8227256 ( 435) 0.3331394 ( 443) 0.1548056 ( 467)-0.1548056 ( 45) 0.1465349 ( 10) 0.1465349 ( 410)-0.1442264 ( 415) 0.1442264 ( 40)-0.1132396 ( 666)-0.0817604 ( 1275)-0.0817604 ( 48)-0.0778521 ( 1261) 0.0634552 ( 496) 0.0469531 ( 465) 0.0469531 ( 3837)-0.0440201 ( 3832) 0.0440201 ( 1244) 0.0414313 ( 649)-0.0414313 ( 1310) 0.0412738 ( 190)-0.0404099 ( 36) 0.0374791 ( 3) 0.0374791 ( 172) 0.0353874 ( 795)-0.0342145 ( 1499) 0.0342145 ( 3916) 0.0319239 ( 2145) 0.0277290 ( 3746) 0.0267488 ( 3666)-0.0267488 ( 3606)-0.0226850 ( 3620) 0.0226850 ( 2109)-0.0221814 ( 662) 0.0210928 ( 1257)-0.0210928 ( 10189) 0.0210438 ( 10203)-0.0210438 ( 7) 0.0193765 ( 37)-0.0193765 ( 10154)-0.0177973 ( 6217)-0.0172713 ( 4951) 0.0172713 ( 2130)-0.0163401 ( 2116) 0.0163401 ( 6235) 0.0137972 ( 4969)-0.0137972 ( 9878)-0.0136247 ( 10013) 0.0136247 ( 10296)-0.0135538 ( 3835)-0.0131981 ( 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 : -126.435535513279700 DEMax= 0.00D+00 State 1 2nd order lowering -0.146433356067E-04 norm 5.23D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000759284234508 Eigenvalues at current iteration: Root 1 : -126.435645837710200 Change is -0.000110324430437 DEMax= 1.10D-04 State 1 2nd order lowering -0.144117140701E-04 norm 4.71D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000455671463557 Eigenvalues at current iteration: Root 1 : -126.435690803083000 Change is -0.000044965372837 DEMax= 4.50D-05 State 1 2nd order lowering -0.319228053634E-05 norm 2.23D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000131698179580 Eigenvalues at current iteration: Root 1 : -126.435699568072100 Change is -0.000008764989119 DEMax= 8.76D-06 State 1 2nd order lowering -0.422031871079E-06 norm 8.64D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000140014417107 Eigenvalues at current iteration: Root 1 : -126.435701912100000 Change is -0.000002344027848 DEMax= 2.34D-06 State 1 2nd order lowering -0.333841562403E-06 norm 7.18D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000085090126670 Eigenvalues at current iteration: Root 1 : -126.435702976134600 Change is -0.000001064034635 DEMax= 1.06D-06 State 1 2nd order lowering -0.830579705825E-07 norm 3.63D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000031458054526 Eigenvalues at current iteration: Root 1 : -126.435703224182700 Change is -0.000000248048082 DEMax= 2.48D-07 State 1 2nd order lowering -0.479090615069E-07 norm 2.68D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000038327615694 Eigenvalues at current iteration: Root 1 : -126.435703370783800 Change is -0.000000146601067 DEMax= 1.47D-07 State 1 2nd order lowering -0.479449769440E-07 norm 2.65D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000082813677974 Eigenvalues at current iteration: Root 1 : -126.435703584779800 Change is -0.000000213996046 DEMax= 2.14D-07 State 1 2nd order lowering -0.489049086244E-07 norm 2.70D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000085278827944 Eigenvalues at current iteration: Root 1 : -126.435703758208300 Change is -0.000000173428489 DEMax= 1.73D-07 State 1 2nd order lowering -0.214006044687E-07 norm 1.85D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000052286265348 Eigenvalues at current iteration: Root 1 : -126.435703833879900 Change is -0.000000075671593 DEMax= 7.57D-08 State 1 2nd order lowering -0.286618611092E-07 norm 2.03D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000128411474689 Eigenvalues at current iteration: Root 1 : -126.435703989608700 Change is -0.000000155728813 DEMax= 1.56D-07 State 1 2nd order lowering -0.326760857861E-07 norm 2.19D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000091633100791 Eigenvalues at current iteration: Root 1 : -126.435704090025900 Change is -0.000000100417168 DEMax= 1.00D-07 State 1 2nd order lowering -0.170320489347E-07 norm 1.64D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000069788796226 Eigenvalues at current iteration: Root 1 : -126.435704156815900 Change is -0.000000066790022 DEMax= 6.68D-08 State 1 2nd order lowering -0.173014025272E-07 norm 1.62D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000084446135559 Eigenvalues at current iteration: Root 1 : -126.435704230060700 Change is -0.000000073244848 DEMax= 7.32D-08 State 1 2nd order lowering -0.228785715866E-07 norm 1.80D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000104400421973 Eigenvalues at current iteration: Root 1 : -126.435704315827300 Change is -0.000000085766573 DEMax= 8.58D-08 State 1 2nd order lowering -0.114732615379E-07 norm 1.35D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000054418228359 Eigenvalues at current iteration: Root 1 : -126.435704357518100 Change is -0.000000041690825 DEMax= 4.17D-08 State 1 2nd order lowering -0.107280977993E-07 norm 1.28D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000066496298229 Eigenvalues at current iteration: Root 1 : -126.435704405778100 Change is -0.000000048259949 DEMax= 4.83D-08 State 1 2nd order lowering -0.111462074575E-07 norm 1.27D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000048663187542 Eigenvalues at current iteration: Root 1 : -126.435704439966700 Change is -0.000000034188645 DEMax= 3.42D-08 State 1 2nd order lowering -0.725746955567E-08 norm 1.04D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000035583737307 Eigenvalues at current iteration: Root 1 : -126.435704464217800 Change is -0.000000024251079 DEMax= 2.43D-08 State 1 2nd order lowering -0.465740041118E-08 norm 8.53D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000029366339502 Eigenvalues at current iteration: Root 1 : -126.435704482710800 Change is -0.000000018493012 DEMax= 1.85D-08 State 1 2nd order lowering -0.431775332805E-08 norm 8.02D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000027136028980 Eigenvalues at current iteration: Root 1 : -126.435704497913500 Change is -0.000000015202701 DEMax= 1.52D-08 State 1 2nd order lowering -0.288910505554E-08 norm 6.48D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000016221012675 Eigenvalues at current iteration: Root 1 : -126.435704505853900 Change is -0.000000007940372 DEMax= 7.94D-09 State 1 2nd order lowering -0.168396769384E-08 norm 5.12D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000017158252792 Eigenvalues at current iteration: Root 1 : -126.435704512867900 Change is -0.000000007013966 DEMax= 7.01D-09 State 1 2nd order lowering -0.199774847021E-08 norm 5.37D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000019347000883 Eigenvalues at current iteration: Root 1 : -126.435704519904600 Change is -0.000000007036704 DEMax= 7.04D-09 State 1 2nd order lowering -0.131279835109E-08 norm 4.45D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000013287695406 Eigenvalues at current iteration: Root 1 : -126.435704524130400 Change is -0.000000004225882 DEMax= 4.23D-09 State 1 2nd order lowering -0.912223547951E-09 norm 3.68D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000010879600621 Eigenvalues at current iteration: Root 1 : -126.435704527115600 Change is -0.000000002985132 DEMax= 2.99D-09 State 1 2nd order lowering -0.696083771077E-09 norm 3.25D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000011599731094 Eigenvalues at current iteration: Root 1 : -126.435704529860900 Change is -0.000000002745296 DEMax= 2.75D-09 State 1 2nd order lowering -0.632148668974E-09 norm 3.02D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000009159373022 Eigenvalues at current iteration: Root 1 : -126.435704531779300 Change is -0.000000001918380 DEMax= 1.92D-09 State 1 2nd order lowering -0.338469936111E-09 norm 2.31D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000007548832974 Eigenvalues at current iteration: Root 1 : -126.435704533111800 Change is -0.000000001332566 DEMax= 1.33D-09 State 1 2nd order lowering -0.328815069700E-09 norm 2.20D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000007453966495 Eigenvalues at current iteration: Root 1 : -126.435704534265000 Change is -0.000000001153182 DEMax= 1.15D-09 State 1 2nd order lowering -0.237647378181E-09 norm 1.91D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000006675840792 Eigenvalues at current iteration: Root 1 : -126.435704535167000 Change is -0.000000000901977 DEMax= 9.02D-10 State 1 2nd order lowering -0.171505034514E-09 norm 1.60D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000004408406694 Eigenvalues at current iteration: Root 1 : -126.435704535686800 Change is -0.000000000519861 DEMax= 5.20D-10 State 1 2nd order lowering -0.118972173855E-09 norm 1.34D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000004282269823 Eigenvalues at current iteration: Root 1 : -126.435704536123000 Change is -0.000000000436174 DEMax= 4.36D-10 State 1 2nd order lowering -0.885869019877E-10 norm 1.15D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000003378454860 Eigenvalues at current iteration: Root 1 : -126.435704536421700 Change is -0.000000000298726 DEMax= 2.99D-10 State 1 2nd order lowering -0.553744681919E-10 norm 9.16D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000002420655565 Eigenvalues at current iteration: Root 1 : -126.435704536603700 Change is -0.000000000181956 DEMax= 1.82D-10 State 1 2nd order lowering -0.412274388278E-10 norm 7.93D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000002555126250 Eigenvalues at current iteration: Root 1 : -126.435704536767400 Change is -0.000000000163737 DEMax= 1.64D-10 State 1 2nd order lowering -0.348938536140E-10 norm 7.22D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000002111256471 Eigenvalues at current iteration: Root 1 : -126.435704536885900 Change is -0.000000000118490 DEMax= 1.18D-10 State 1 2nd order lowering -0.261133301293E-10 norm 6.19D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001669793154 Eigenvalues at current iteration: Root 1 : -126.435704536968600 Change is -0.000000000082693 DEMax= 8.27D-11 State 1 2nd order lowering -0.156378171866E-10 norm 4.93D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001392345793 Eigenvalues at current iteration: Root 1 : -126.435704537028100 Change is -0.000000000059501 DEMax= 5.95D-11 State 1 2nd order lowering -0.126317783658E-10 norm 4.34D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000001132811567 Eigenvalues at current iteration: Root 1 : -126.435704537070800 Change is -0.000000000042689 DEMax= 4.27D-11 State 1 2nd order lowering -0.788811724454E-11 norm 3.45D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.435704537096300 Change is -0.000000000025508 DEMax= 2.55D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4357045371 Full Convergence on CI vector ITN= 13 MaxIt=*** E= -126.4357045371 DE=-5.78D-04 Acc= 1.00D-10 Lan= 42 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4357045 ( 1) 0.8234475 ( 435)-0.3318040 ( 467) 0.1543223 ( 443)-0.1543223 ( 45)-0.1464285 ( 10)-0.1464285 ( 415)-0.1441836 ( 410) 0.1441836 ( 40) 0.1131279 ( 1275) 0.0816068 ( 666) 0.0816068 ( 48) 0.0777906 ( 1261)-0.0632497 ( 465)-0.0469538 ( 496)-0.0469538 ( 3832)-0.0440694 ( 3837) 0.0440694 ( 649) 0.0415573 ( 1244)-0.0415573 ( 1310)-0.0411947 ( 190) 0.0405610 ( 3)-0.0383572 ( 36)-0.0383572 ( 172)-0.0353372 ( 795) 0.0342661 ( 1499)-0.0342661 ( 3916)-0.0318983 ( 2145)-0.0279653 ( 3666) 0.0267687 ( 3746)-0.0267687 ( 3620)-0.0226363 ( 3606) 0.0226363 ( 2109) 0.0220550 ( 1257) 0.0210927 ( 662)-0.0210927 ( 10203) 0.0209633 ( 10189)-0.0209633 ( 37) 0.0193692 ( 7)-0.0193692 ( 10154) 0.0177741 ( 6217) 0.0173008 ( 4951)-0.0173008 ( 2130) 0.0162039 ( 2116)-0.0162039 ( 6235)-0.0138225 ( 4969) 0.0138225 ( 10013)-0.0136077 ( 9878) 0.0136077 ( 10296) 0.0134775 ( 3589) 0.0131574 ( 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 : -126.436185127861200 DEMax= 0.00D+00 State 1 2nd order lowering -0.168501928077E-04 norm 5.60D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000697677706365 Eigenvalues at current iteration: Root 1 : -126.436305658360800 Change is -0.000120530499657 DEMax= 1.21D-04 State 1 2nd order lowering -0.164495059949E-04 norm 5.01D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000435587012848 Eigenvalues at current iteration: Root 1 : -126.436356112309400 Change is -0.000050453948560 DEMax= 5.05D-05 State 1 2nd order lowering -0.352093509832E-05 norm 2.35D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000134097350312 Eigenvalues at current iteration: Root 1 : -126.436366030094000 Change is -0.000009917784595 DEMax= 9.92D-06 State 1 2nd order lowering -0.471263593011E-06 norm 9.14D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000151795504369 Eigenvalues at current iteration: Root 1 : -126.436368653269800 Change is -0.000002623175789 DEMax= 2.62D-06 State 1 2nd order lowering -0.370517601619E-06 norm 7.54D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000087000341233 Eigenvalues at current iteration: Root 1 : -126.436369799443500 Change is -0.000001146173688 DEMax= 1.15D-06 State 1 2nd order lowering -0.885077248121E-07 norm 3.78D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000046603860506 Eigenvalues at current iteration: Root 1 : -126.436370085581500 Change is -0.000000286138032 DEMax= 2.86D-07 State 1 2nd order lowering -0.506517728267E-07 norm 2.79D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000059298236809 Eigenvalues at current iteration: Root 1 : -126.436370261924400 Change is -0.000000176342908 DEMax= 1.76D-07 State 1 2nd order lowering -0.586176551378E-07 norm 2.90D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000113848228193 Eigenvalues at current iteration: Root 1 : -126.436370502577100 Change is -0.000000240652753 DEMax= 2.41D-07 State 1 2nd order lowering -0.532692868954E-07 norm 2.81D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000107685342047 Eigenvalues at current iteration: Root 1 : -126.436370682908200 Change is -0.000000180331085 DEMax= 1.80D-07 State 1 2nd order lowering -0.233424012776E-07 norm 1.96D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000084949266895 Eigenvalues at current iteration: Root 1 : -126.436370785613100 Change is -0.000000102704902 DEMax= 1.03D-07 State 1 2nd order lowering -0.392889165532E-07 norm 2.35D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000173628992859 Eigenvalues at current iteration: Root 1 : -126.436370969787600 Change is -0.000000184174482 DEMax= 1.84D-07 State 1 2nd order lowering -0.374044226101E-07 norm 2.33D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000110433552688 Eigenvalues at current iteration: Root 1 : -126.436371077788700 Change is -0.000000108001117 DEMax= 1.08D-07 State 1 2nd order lowering -0.190529697061E-07 norm 1.75D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000094197169836 Eigenvalues at current iteration: Root 1 : -126.436371161024300 Change is -0.000000083235534 DEMax= 8.32D-08 State 1 2nd order lowering -0.209060275352E-07 norm 1.79D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000109800394398 Eigenvalues at current iteration: Root 1 : -126.436371252444100 Change is -0.000000091419849 DEMax= 9.14D-08 State 1 2nd order lowering -0.274970730757E-07 norm 1.95D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000105815653530 Eigenvalues at current iteration: Root 1 : -126.436371338378300 Change is -0.000000085934204 DEMax= 8.59D-08 State 1 2nd order lowering -0.125076502604E-07 norm 1.41D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000059291041337 Eigenvalues at current iteration: Root 1 : -126.436371385620600 Change is -0.000000047242253 DEMax= 4.72D-08 State 1 2nd order lowering -0.128732505049E-07 norm 1.39D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000073629766227 Eigenvalues at current iteration: Root 1 : -126.436371444098100 Change is -0.000000058477497 DEMax= 5.85D-08 State 1 2nd order lowering -0.116682514271E-07 norm 1.31D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000044887321525 Eigenvalues at current iteration: Root 1 : -126.436371480215900 Change is -0.000000036117839 DEMax= 3.61D-08 State 1 2nd order lowering -0.804611467336E-08 norm 1.09D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000035696123772 Eigenvalues at current iteration: Root 1 : -126.436371506303000 Change is -0.000000026087051 DEMax= 2.61D-08 State 1 2nd order lowering -0.550273297627E-08 norm 9.22D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000034576245705 Eigenvalues at current iteration: Root 1 : -126.436371528088700 Change is -0.000000021785723 DEMax= 2.18D-08 State 1 2nd order lowering -0.515510430994E-08 norm 8.69D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000030341223019 Eigenvalues at current iteration: Root 1 : -126.436371545006800 Change is -0.000000016918065 DEMax= 1.69D-08 State 1 2nd order lowering -0.314919329982E-08 norm 6.80D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000018589148955 Eigenvalues at current iteration: Root 1 : -126.436371553903200 Change is -0.000000008896407 DEMax= 8.90D-09 State 1 2nd order lowering -0.206486289789E-08 norm 5.65D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000022514584008 Eigenvalues at current iteration: Root 1 : -126.436371562912400 Change is -0.000000009009213 DEMax= 9.01D-09 State 1 2nd order lowering -0.246413019935E-08 norm 5.96D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000023343371752 Eigenvalues at current iteration: Root 1 : -126.436371571260200 Change is -0.000000008347854 DEMax= 8.35D-09 State 1 2nd order lowering -0.156735819000E-08 norm 4.86D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000015962052615 Eigenvalues at current iteration: Root 1 : -126.436371576270400 Change is -0.000000005010165 DEMax= 5.01D-09 State 1 2nd order lowering -0.116821338468E-08 norm 4.18D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000015347792621 Eigenvalues at current iteration: Root 1 : -126.436371580492100 Change is -0.000000004221704 DEMax= 4.22D-09 State 1 2nd order lowering -0.951603753708E-09 norm 3.82D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000015612224757 Eigenvalues at current iteration: Root 1 : -126.436371584300000 Change is -0.000000003807926 DEMax= 3.81D-09 State 1 2nd order lowering -0.825176236360E-09 norm 3.44D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000010612927931 Eigenvalues at current iteration: Root 1 : -126.436371586641000 Change is -0.000000002341025 DEMax= 2.34D-09 State 1 2nd order lowering -0.454069059707E-09 norm 2.66D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000009323189029 Eigenvalues at current iteration: Root 1 : -126.436371588435900 Change is -0.000000001794817 DEMax= 1.79D-09 State 1 2nd order lowering -0.432602345959E-09 norm 2.52D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000008533464845 Eigenvalues at current iteration: Root 1 : -126.436371589914400 Change is -0.000000001478554 DEMax= 1.48D-09 State 1 2nd order lowering -0.271324478119E-09 norm 2.05D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000006523236115 Eigenvalues at current iteration: Root 1 : -126.436371590915500 Change is -0.000000001001055 DEMax= 1.00D-09 State 1 2nd order lowering -0.179449051287E-09 norm 1.63D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003925856100 Eigenvalues at current iteration: Root 1 : -126.436371591443700 Change is -0.000000000528246 DEMax= 5.28D-10 State 1 2nd order lowering -0.125842019987E-09 norm 1.37D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000003963317322 Eigenvalues at current iteration: Root 1 : -126.436371591907500 Change is -0.000000000463800 DEMax= 4.64D-10 State 1 2nd order lowering -0.865832292443E-10 norm 1.15D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000002951352270 Eigenvalues at current iteration: Root 1 : -126.436371592206500 Change is -0.000000000298940 DEMax= 2.99D-10 State 1 2nd order lowering -0.548072427487E-10 norm 9.17D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000002243345267 Eigenvalues at current iteration: Root 1 : -126.436371592399800 Change is -0.000000000193324 DEMax= 1.93D-10 State 1 2nd order lowering -0.464317835261E-10 norm 8.33D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000002317822433 Eigenvalues at current iteration: Root 1 : -126.436371592573700 Change is -0.000000000173884 DEMax= 1.74D-10 State 1 2nd order lowering -0.371370810074E-10 norm 7.47D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001971096759 Eigenvalues at current iteration: Root 1 : -126.436371592704800 Change is -0.000000000131138 DEMax= 1.31D-10 State 1 2nd order lowering -0.268603635240E-10 norm 6.31D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001418870747 Eigenvalues at current iteration: Root 1 : -126.436371592789100 Change is -0.000000000084341 DEMax= 8.43D-11 State 1 2nd order lowering -0.169044368622E-10 norm 5.08D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000001144266620 Eigenvalues at current iteration: Root 1 : -126.436371592848900 Change is -0.000000000059757 DEMax= 5.98D-11 State 1 2nd order lowering -0.131004327934E-10 norm 4.39D-07 Iteration 41 internal iteration 41 dimension is 41 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.436371592890000 Change is -0.000000000041140 DEMax= 4.11D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4363715929 Full Convergence on CI vector ITN= 14 MaxIt=*** E= -126.4363715929 DE=-6.67D-04 Acc= 1.00D-10 Lan= 41 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4363716 ( 1) 0.8241949 ( 435)-0.3301522 ( 443)-0.1538526 ( 467) 0.1538526 ( 10)-0.1464240 ( 45)-0.1464240 ( 415)-0.1441980 ( 410) 0.1441980 ( 40) 0.1131243 ( 1275) 0.0814284 ( 666) 0.0814284 ( 48) 0.0777659 ( 1261)-0.0630441 ( 465)-0.0469310 ( 496)-0.0469310 ( 3837) 0.0441473 ( 3832)-0.0441473 ( 649) 0.0417061 ( 1244)-0.0417061 ( 1310)-0.0410764 ( 190) 0.0407319 ( 36)-0.0393195 ( 3)-0.0393195 ( 172)-0.0353584 ( 795) 0.0343146 ( 1499)-0.0343146 ( 3916)-0.0318560 ( 2145)-0.0281709 ( 3746)-0.0268060 ( 3666) 0.0268060 ( 3606) 0.0225730 ( 3620)-0.0225730 ( 2109) 0.0219678 ( 1257) 0.0211003 ( 662)-0.0211003 ( 10203) 0.0208720 ( 10189)-0.0208720 ( 37) 0.0193543 ( 7)-0.0193543 ( 10154) 0.0177320 ( 4951)-0.0173413 ( 6217) 0.0173413 ( 2116)-0.0160808 ( 2130) 0.0160808 ( 4969) 0.0138618 ( 6235)-0.0138618 ( 9878) 0.0135928 ( 10013)-0.0135928 ( 10296) 0.0133801 ( 3577) 0.0133304 ( 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 : -126.436877878531600 DEMax= 0.00D+00 State 1 2nd order lowering -0.172632809188E-04 norm 5.66D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000648363436748 Eigenvalues at current iteration: Root 1 : -126.436995750268100 Change is -0.000117871736492 DEMax= 1.18D-04 State 1 2nd order lowering -0.166291375618E-04 norm 5.03D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000384299827703 Eigenvalues at current iteration: Root 1 : -126.437046526933200 Change is -0.000050776665191 DEMax= 5.08D-05 State 1 2nd order lowering -0.346754646933E-05 norm 2.34D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000137799846132 Eigenvalues at current iteration: Root 1 : -126.437056410917900 Change is -0.000009883984674 DEMax= 9.88D-06 State 1 2nd order lowering -0.466385678569E-06 norm 9.09D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000149081755848 Eigenvalues at current iteration: Root 1 : -126.437059001970700 Change is -0.000002591052805 DEMax= 2.59D-06 State 1 2nd order lowering -0.371328694764E-06 norm 7.52D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000082905642444 Eigenvalues at current iteration: Root 1 : -126.437060125655700 Change is -0.000001123684953 DEMax= 1.12D-06 State 1 2nd order lowering -0.931985986281E-07 norm 3.85D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000051681390098 Eigenvalues at current iteration: Root 1 : -126.437060409883500 Change is -0.000000284227781 DEMax= 2.84D-07 State 1 2nd order lowering -0.598709398704E-07 norm 2.96D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000061470933244 Eigenvalues at current iteration: Root 1 : -126.437060585767000 Change is -0.000000175883557 DEMax= 1.76D-07 State 1 2nd order lowering -0.553768644641E-07 norm 2.86D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000130386459821 Eigenvalues at current iteration: Root 1 : -126.437060838848900 Change is -0.000000253081907 DEMax= 2.53D-07 State 1 2nd order lowering -0.494131343258E-07 norm 2.74D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000113602321700 Eigenvalues at current iteration: Root 1 : -126.437061009595300 Change is -0.000000170746361 DEMax= 1.71D-07 State 1 2nd order lowering -0.239466510029E-07 norm 1.96D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000087828611080 Eigenvalues at current iteration: Root 1 : -126.437061105506000 Change is -0.000000095910679 DEMax= 9.59D-08 State 1 2nd order lowering -0.354937993497E-07 norm 2.25D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000191627557985 Eigenvalues at current iteration: Root 1 : -126.437061286643700 Change is -0.000000181137722 DEMax= 1.81D-07 State 1 2nd order lowering -0.343759418702E-07 norm 2.25D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000115968084804 Eigenvalues at current iteration: Root 1 : -126.437061387593800 Change is -0.000000100950118 DEMax= 1.01D-07 State 1 2nd order lowering -0.175809648317E-07 norm 1.68D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000097521855959 Eigenvalues at current iteration: Root 1 : -126.437061464655700 Change is -0.000000077061884 DEMax= 7.71D-08 State 1 2nd order lowering -0.205009796588E-07 norm 1.75D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000110890266049 Eigenvalues at current iteration: Root 1 : -126.437061548098100 Change is -0.000000083442373 DEMax= 8.34D-08 State 1 2nd order lowering -0.238910791008E-07 norm 1.84D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000106635964177 Eigenvalues at current iteration: Root 1 : -126.437061626932300 Change is -0.000000078834248 DEMax= 7.88D-08 State 1 2nd order lowering -0.108505347120E-07 norm 1.33D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000059385153505 Eigenvalues at current iteration: Root 1 : -126.437061671016800 Change is -0.000000044084544 DEMax= 4.41D-08 State 1 2nd order lowering -0.125453055231E-07 norm 1.37D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000072864564075 Eigenvalues at current iteration: Root 1 : -126.437061726162800 Change is -0.000000055145904 DEMax= 5.51D-08 State 1 2nd order lowering -0.110570364463E-07 norm 1.28D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000041933557207 Eigenvalues at current iteration: Root 1 : -126.437061758945300 Change is -0.000000032782594 DEMax= 3.28D-08 State 1 2nd order lowering -0.779633139896E-08 norm 1.07D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000038309906334 Eigenvalues at current iteration: Root 1 : -126.437061785012200 Change is -0.000000026066814 DEMax= 2.61D-08 State 1 2nd order lowering -0.564790128748E-08 norm 9.32D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000037421089200 Eigenvalues at current iteration: Root 1 : -126.437061806926200 Change is -0.000000021914062 DEMax= 2.19D-08 State 1 2nd order lowering -0.530195245421E-08 norm 8.77D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000032223138968 Eigenvalues at current iteration: Root 1 : -126.437061823606000 Change is -0.000000016679792 DEMax= 1.67D-08 State 1 2nd order lowering -0.312061692151E-08 norm 6.80D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000020712094250 Eigenvalues at current iteration: Root 1 : -126.437061832745000 Change is -0.000000009139001 DEMax= 9.14D-09 State 1 2nd order lowering -0.218577385035E-08 norm 5.81D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000026062337270 Eigenvalues at current iteration: Root 1 : -126.437061842409700 Change is -0.000000009664731 DEMax= 9.66D-09 State 1 2nd order lowering -0.256131239206E-08 norm 6.09D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000026448143893 Eigenvalues at current iteration: Root 1 : -126.437061851199000 Change is -0.000000008789286 DEMax= 8.79D-09 State 1 2nd order lowering -0.161727083849E-08 norm 4.96D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000018429247852 Eigenvalues at current iteration: Root 1 : -126.437061856598700 Change is -0.000000005399713 DEMax= 5.40D-09 State 1 2nd order lowering -0.134657506740E-08 norm 4.48D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000019470853189 Eigenvalues at current iteration: Root 1 : -126.437061861694800 Change is -0.000000005096098 DEMax= 5.10D-09 State 1 2nd order lowering -0.115267019305E-08 norm 4.19D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000018736973460 Eigenvalues at current iteration: Root 1 : -126.437061866154900 Change is -0.000000004460063 DEMax= 4.46D-09 State 1 2nd order lowering -0.911834838233E-09 norm 3.65D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000012211783819 Eigenvalues at current iteration: Root 1 : -126.437061868829100 Change is -0.000000002674241 DEMax= 2.67D-09 State 1 2nd order lowering -0.523633956398E-09 norm 2.85D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000010405481155 Eigenvalues at current iteration: Root 1 : -126.437061870880300 Change is -0.000000002051110 DEMax= 2.05D-09 State 1 2nd order lowering -0.498018170372E-09 norm 2.68D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000008568189166 Eigenvalues at current iteration: Root 1 : -126.437061872440900 Change is -0.000000001560664 DEMax= 1.56D-09 State 1 2nd order lowering -0.266902147796E-09 norm 2.04D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005950009945 Eigenvalues at current iteration: Root 1 : -126.437061873417900 Change is -0.000000000976954 DEMax= 9.77D-10 State 1 2nd order lowering -0.163091236881E-09 norm 1.57D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003400490406 Eigenvalues at current iteration: Root 1 : -126.437061873913400 Change is -0.000000000495575 DEMax= 4.96D-10 State 1 2nd order lowering -0.117643215846E-09 norm 1.32D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000003226593486 Eigenvalues at current iteration: Root 1 : -126.437061874329300 Change is -0.000000000415895 DEMax= 4.16D-10 State 1 2nd order lowering -0.793789421627E-10 norm 1.09D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000002263053829 Eigenvalues at current iteration: Root 1 : -126.437061874585700 Change is -0.000000000256350 DEMax= 2.56D-10 State 1 2nd order lowering -0.494125268966E-10 norm 8.69D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001795877930 Eigenvalues at current iteration: Root 1 : -126.437061874761000 Change is -0.000000000175277 DEMax= 1.75D-10 State 1 2nd order lowering -0.411928032715E-10 norm 7.87D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001807915941 Eigenvalues at current iteration: Root 1 : -126.437061874916200 Change is -0.000000000155268 DEMax= 1.55D-10 State 1 2nd order lowering -0.334929509289E-10 norm 7.10D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001544653482 Eigenvalues at current iteration: Root 1 : -126.437061875035200 Change is -0.000000000118931 DEMax= 1.19D-10 State 1 2nd order lowering -0.244847994418E-10 norm 6.01D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000001082749880 Eigenvalues at current iteration: Root 1 : -126.437061875110500 Change is -0.000000000075374 DEMax= 7.54D-11 State 1 2nd order lowering -0.157141610645E-10 norm 4.88D-07 Iteration 40 internal iteration 40 dimension is 40 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.437061875165900 Change is -0.000000000055394 DEMax= 5.54D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4370618752 Full Convergence on CI vector ITN= 15 MaxIt=*** E= -126.4370618752 DE=-6.90D-04 Acc= 1.00D-10 Lan= 40 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4370619 ( 1) 0.8248655 ( 435)-0.3283973 ( 443)-0.1534562 ( 467) 0.1534562 ( 45)-0.1465208 ( 10)-0.1465208 ( 410) 0.1442709 ( 415)-0.1442709 ( 40) 0.1132271 ( 666) 0.0812471 ( 1275) 0.0812471 ( 48) 0.0777835 ( 1261)-0.0628613 ( 496)-0.0468836 ( 465)-0.0468836 ( 3832)-0.0442476 ( 3837) 0.0442476 ( 1244)-0.0418612 ( 649) 0.0418612 ( 1310)-0.0409340 ( 190) 0.0409032 ( 36)-0.0402547 ( 3)-0.0402547 ( 172)-0.0354436 ( 795) 0.0343550 ( 1499)-0.0343550 ( 3916)-0.0318020 ( 2145)-0.0283185 ( 3666) 0.0268572 ( 3746)-0.0268572 ( 3606) 0.0225030 ( 3620)-0.0225030 ( 2109) 0.0219273 ( 1257) 0.0211326 ( 662)-0.0211326 ( 10189)-0.0207817 ( 10203) 0.0207817 ( 37) 0.0193297 ( 7)-0.0193297 ( 10154) 0.0176819 ( 4951)-0.0173903 ( 6217) 0.0173903 ( 2116)-0.0159859 ( 2130) 0.0159859 ( 3582)-0.0145549 ( 3577) 0.0145549 ( 6235)-0.0139112 ( 4969) 0.0139112 ( 10013)-0.0135850 ( 9878) 0.0135850 ( 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 : -126.437536618722500 DEMax= 0.00D+00 State 1 2nd order lowering -0.156359232735E-04 norm 5.37D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000559463685800 Eigenvalues at current iteration: Root 1 : -126.437639901085100 Change is -0.000103282362616 DEMax= 1.03D-04 State 1 2nd order lowering -0.148459374278E-04 norm 4.75D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000330463296005 Eigenvalues at current iteration: Root 1 : -126.437685365164600 Change is -0.000045464079506 DEMax= 4.55D-05 State 1 2nd order lowering -0.305210835409E-05 norm 2.19D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000129498128430 Eigenvalues at current iteration: Root 1 : -126.437694057267500 Change is -0.000008692102881 DEMax= 8.69D-06 State 1 2nd order lowering -0.405834730698E-06 norm 8.48D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000133364835627 Eigenvalues at current iteration: Root 1 : -126.437696317504900 Change is -0.000002260237380 DEMax= 2.26D-06 State 1 2nd order lowering -0.331281309012E-06 norm 7.10D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000075974640091 Eigenvalues at current iteration: Root 1 : -126.437697314231500 Change is -0.000000996726584 DEMax= 9.97D-07 State 1 2nd order lowering -0.875208808615E-07 norm 3.72D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000052404833469 Eigenvalues at current iteration: Root 1 : -126.437697576172300 Change is -0.000000261940855 DEMax= 2.62D-07 State 1 2nd order lowering -0.584160527083E-07 norm 2.90D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000061971803209 Eigenvalues at current iteration: Root 1 : -126.437697742888500 Change is -0.000000166716134 DEMax= 1.67D-07 State 1 2nd order lowering -0.487135263081E-07 norm 2.71D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000127050351714 Eigenvalues at current iteration: Root 1 : -126.437697970342700 Change is -0.000000227454265 DEMax= 2.27D-07 State 1 2nd order lowering -0.404822618469E-07 norm 2.49D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000101270498562 Eigenvalues at current iteration: Root 1 : -126.437698107449800 Change is -0.000000137107051 DEMax= 1.37D-07 State 1 2nd order lowering -0.200327980572E-07 norm 1.79D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000082386780142 Eigenvalues at current iteration: Root 1 : -126.437698186999300 Change is -0.000000079549523 DEMax= 7.95D-08 State 1 2nd order lowering -0.294910004905E-07 norm 2.05D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000168986524546 Eigenvalues at current iteration: Root 1 : -126.437698327225400 Change is -0.000000140226120 DEMax= 1.40D-07 State 1 2nd order lowering -0.269498633997E-07 norm 1.98D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000101899142966 Eigenvalues at current iteration: Root 1 : -126.437698404279500 Change is -0.000000077054040 DEMax= 7.71D-08 State 1 2nd order lowering -0.133373314865E-07 norm 1.46D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000085511201599 Eigenvalues at current iteration: Root 1 : -126.437698461966800 Change is -0.000000057687359 DEMax= 5.77D-08 State 1 2nd order lowering -0.154641594867E-07 norm 1.52D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000097003638287 Eigenvalues at current iteration: Root 1 : -126.437698523664200 Change is -0.000000061697406 DEMax= 6.17D-08 State 1 2nd order lowering -0.169603550678E-07 norm 1.56D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000090927219355 Eigenvalues at current iteration: Root 1 : -126.437698580121900 Change is -0.000000056457665 DEMax= 5.65D-08 State 1 2nd order lowering -0.790703018296E-08 norm 1.13D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000051437006555 Eigenvalues at current iteration: Root 1 : -126.437698611992900 Change is -0.000000031870968 DEMax= 3.19D-08 State 1 2nd order lowering -0.965631078466E-08 norm 1.19D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000066947022151 Eigenvalues at current iteration: Root 1 : -126.437698654133600 Change is -0.000000042140755 DEMax= 4.21D-08 State 1 2nd order lowering -0.869589741534E-08 norm 1.13D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000039581320440 Eigenvalues at current iteration: Root 1 : -126.437698680009300 Change is -0.000000025875707 DEMax= 2.59D-08 State 1 2nd order lowering -0.604164026401E-08 norm 9.52D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000037444990650 Eigenvalues at current iteration: Root 1 : -126.437698701895700 Change is -0.000000021886351 DEMax= 2.19D-08 State 1 2nd order lowering -0.463485069562E-08 norm 8.43D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000035449708491 Eigenvalues at current iteration: Root 1 : -126.437698719631200 Change is -0.000000017735530 DEMax= 1.77D-08 State 1 2nd order lowering -0.432352316894E-08 norm 7.91D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000030842697494 Eigenvalues at current iteration: Root 1 : -126.437698733194200 Change is -0.000000013562968 DEMax= 1.36D-08 State 1 2nd order lowering -0.249109878755E-08 norm 6.13D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000021141436757 Eigenvalues at current iteration: Root 1 : -126.437698741036700 Change is -0.000000007842502 DEMax= 7.84D-09 State 1 2nd order lowering -0.193837094373E-08 norm 5.44D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000026258945756 Eigenvalues at current iteration: Root 1 : -126.437698749287700 Change is -0.000000008251007 DEMax= 8.25D-09 State 1 2nd order lowering -0.232560042555E-08 norm 5.75D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000026450807108 Eigenvalues at current iteration: Root 1 : -126.437698756788200 Change is -0.000000007500532 DEMax= 7.50D-09 State 1 2nd order lowering -0.146972292454E-08 norm 4.74D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000020593366933 Eigenvalues at current iteration: Root 1 : -126.437698761975500 Change is -0.000000005187246 DEMax= 5.19D-09 State 1 2nd order lowering -0.126094431389E-08 norm 4.37D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000022164337989 Eigenvalues at current iteration: Root 1 : -126.437698767019900 Change is -0.000000005044456 DEMax= 5.04D-09 State 1 2nd order lowering -0.117470312014E-08 norm 4.17D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000019144434432 Eigenvalues at current iteration: Root 1 : -126.437698771057300 Change is -0.000000004037375 DEMax= 4.04D-09 State 1 2nd order lowering -0.915280188217E-09 norm 3.63D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000013883865732 Eigenvalues at current iteration: Root 1 : -126.437698773795300 Change is -0.000000002737963 DEMax= 2.74D-09 State 1 2nd order lowering -0.487879416561E-09 norm 2.79D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000011610592879 Eigenvalues at current iteration: Root 1 : -126.437698775894500 Change is -0.000000002099256 DEMax= 2.10D-09 State 1 2nd order lowering -0.445841860985E-09 norm 2.56D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000008178330537 Eigenvalues at current iteration: Root 1 : -126.437698777282600 Change is -0.000000001388102 DEMax= 1.39D-09 State 1 2nd order lowering -0.244299605010E-09 norm 1.94D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005352687504 Eigenvalues at current iteration: Root 1 : -126.437698778123000 Change is -0.000000000840430 DEMax= 8.40D-10 State 1 2nd order lowering -0.153498584861E-09 norm 1.50D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003081918644 Eigenvalues at current iteration: Root 1 : -126.437698778567500 Change is -0.000000000444459 DEMax= 4.44D-10 State 1 2nd order lowering -0.100255798900E-09 norm 1.23D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002881420310 Eigenvalues at current iteration: Root 1 : -126.437698778937500 Change is -0.000000000369965 DEMax= 3.70D-10 State 1 2nd order lowering -0.650877550652E-10 norm 9.94D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001868554034 Eigenvalues at current iteration: Root 1 : -126.437698779150700 Change is -0.000000000213191 DEMax= 2.13D-10 State 1 2nd order lowering -0.386335700442E-10 norm 7.73D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001396191311 Eigenvalues at current iteration: Root 1 : -126.437698779291600 Change is -0.000000000140901 DEMax= 1.41D-10 State 1 2nd order lowering -0.316904294874E-10 norm 6.91D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001269018676 Eigenvalues at current iteration: Root 1 : -126.437698779408200 Change is -0.000000000116614 DEMax= 1.17D-10 State 1 2nd order lowering -0.262383318872E-10 norm 6.24D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001044183951 Eigenvalues at current iteration: Root 1 : -126.437698779498000 Change is -0.000000000089798 DEMax= 8.98D-11 State 1 2nd order lowering -0.189574159595E-10 norm 5.28D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.437698779555900 Change is -0.000000000057909 DEMax= 5.79D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4376987796 Full Convergence on CI vector ITN= 16 MaxIt=*** E= -126.4376987796 DE=-6.37D-04 Acc= 1.00D-10 Lan= 39 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4376988 ( 1)-0.8253878 ( 435) 0.3267448 ( 467)-0.1531722 ( 443) 0.1531722 ( 10) 0.1467008 ( 45) 0.1467008 ( 410)-0.1443906 ( 415) 0.1443906 ( 40)-0.1134155 ( 666)-0.0810836 ( 1275)-0.0810836 ( 48)-0.0778414 ( 1261) 0.0627180 ( 465) 0.0468182 ( 496) 0.0468182 ( 3837)-0.0443567 ( 3832) 0.0443567 ( 1244) 0.0420070 ( 649)-0.0420070 ( 3) 0.0410603 ( 36) 0.0410603 ( 190)-0.0410578 ( 1310) 0.0407871 ( 172) 0.0355740 ( 1499) 0.0343855 ( 795)-0.0343855 ( 3916) 0.0317417 ( 2145) 0.0283965 ( 3666)-0.0269157 ( 3746) 0.0269157 ( 3620) 0.0224347 ( 3606)-0.0224347 ( 2109)-0.0219308 ( 662) 0.0211911 ( 1257)-0.0211911 ( 10203)-0.0207017 ( 10189) 0.0207017 ( 7) 0.0192886 ( 37)-0.0192886 ( 10154)-0.0176335 ( 6217)-0.0174410 ( 4951) 0.0174410 ( 2116) 0.0159293 ( 2130)-0.0159293 ( 3577)-0.0155326 ( 3582) 0.0155326 ( 4969)-0.0139643 ( 6235) 0.0139643 ( 9878)-0.0135868 ( 10013) 0.0135868 ( 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 : -126.438096122487200 DEMax= 0.00D+00 State 1 2nd order lowering -0.125788246055E-04 norm 4.82D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000465283471593 Eigenvalues at current iteration: Root 1 : -126.438177640352200 Change is -0.000081517864970 DEMax= 8.15D-05 State 1 2nd order lowering -0.118089698909E-04 norm 4.24D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000304998708657 Eigenvalues at current iteration: Root 1 : -126.438214042748900 Change is -0.000036402396731 DEMax= 3.64D-05 State 1 2nd order lowering -0.241381357363E-05 norm 1.95D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000112691734627 Eigenvalues at current iteration: Root 1 : -126.438220855510900 Change is -0.000006812761967 DEMax= 6.81D-06 State 1 2nd order lowering -0.312741271143E-06 norm 7.45D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000108851921603 Eigenvalues at current iteration: Root 1 : -126.438222612955000 Change is -0.000001757444068 DEMax= 1.76D-06 State 1 2nd order lowering -0.264608348042E-06 norm 6.34D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000070751789433 Eigenvalues at current iteration: Root 1 : -126.438223414145800 Change is -0.000000801190808 DEMax= 8.01D-07 State 1 2nd order lowering -0.734229099500E-07 norm 3.41D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000048429698287 Eigenvalues at current iteration: Root 1 : -126.438223633387300 Change is -0.000000219241500 DEMax= 2.19D-07 State 1 2nd order lowering -0.498128318324E-07 norm 2.67D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000055638668663 Eigenvalues at current iteration: Root 1 : -126.438223772294800 Change is -0.000000138907495 DEMax= 1.39D-07 State 1 2nd order lowering -0.391061785652E-07 norm 2.43D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000109572138368 Eigenvalues at current iteration: Root 1 : -126.438223952757600 Change is -0.000000180462877 DEMax= 1.80D-07 State 1 2nd order lowering -0.301683852809E-07 norm 2.15D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000083651351342 Eigenvalues at current iteration: Root 1 : -126.438224054643100 Change is -0.000000101885476 DEMax= 1.02D-07 State 1 2nd order lowering -0.144538585316E-07 norm 1.53D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000073821081309 Eigenvalues at current iteration: Root 1 : -126.438224116783500 Change is -0.000000062140359 DEMax= 6.21D-08 State 1 2nd order lowering -0.217090539352E-07 norm 1.76D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000132607925248 Eigenvalues at current iteration: Root 1 : -126.438224212114400 Change is -0.000000095330932 DEMax= 9.53D-08 State 1 2nd order lowering -0.176645338902E-07 norm 1.60D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000075361580470 Eigenvalues at current iteration: Root 1 : -126.438224260599700 Change is -0.000000048485333 DEMax= 4.85D-08 State 1 2nd order lowering -0.869169455101E-08 norm 1.18D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000066616132171 Eigenvalues at current iteration: Root 1 : -126.438224297760700 Change is -0.000000037161001 DEMax= 3.72D-08 State 1 2nd order lowering -0.948224969032E-08 norm 1.19D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000075437711897 Eigenvalues at current iteration: Root 1 : -126.438224336562500 Change is -0.000000038801772 DEMax= 3.88D-08 State 1 2nd order lowering -0.101198887256E-07 norm 1.20D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000064283525046 Eigenvalues at current iteration: Root 1 : -126.438224368350000 Change is -0.000000031787451 DEMax= 3.18D-08 State 1 2nd order lowering -0.462443488179E-08 norm 8.66D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000040487275729 Eigenvalues at current iteration: Root 1 : -126.438224387770700 Change is -0.000000019420753 DEMax= 1.94D-08 State 1 2nd order lowering -0.606557621891E-08 norm 9.42D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000054361562201 Eigenvalues at current iteration: Root 1 : -126.438224413771600 Change is -0.000000026000933 DEMax= 2.60D-08 State 1 2nd order lowering -0.520177856336E-08 norm 8.78D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000032503633692 Eigenvalues at current iteration: Root 1 : -126.438224429671700 Change is -0.000000015900071 DEMax= 1.59D-08 State 1 2nd order lowering -0.390489061736E-08 norm 7.60D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000029111946299 Eigenvalues at current iteration: Root 1 : -126.438224443366800 Change is -0.000000013695043 DEMax= 1.37D-08 State 1 2nd order lowering -0.294667410669E-08 norm 6.72D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000028156651070 Eigenvalues at current iteration: Root 1 : -126.438224454529100 Change is -0.000000011162342 DEMax= 1.12D-08 State 1 2nd order lowering -0.273304585528E-08 norm 6.28D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000024659367621 Eigenvalues at current iteration: Root 1 : -126.438224463003500 Change is -0.000000008474359 DEMax= 8.47D-09 State 1 2nd order lowering -0.169852370337E-08 norm 5.03D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000018347706377 Eigenvalues at current iteration: Root 1 : -126.438224468292700 Change is -0.000000005289237 DEMax= 5.29D-09 State 1 2nd order lowering -0.133249881428E-08 norm 4.52D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000024571471464 Eigenvalues at current iteration: Root 1 : -126.438224474266800 Change is -0.000000005974130 DEMax= 5.97D-09 State 1 2nd order lowering -0.151989550234E-08 norm 4.71D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000024301125654 Eigenvalues at current iteration: Root 1 : -126.438224479559900 Change is -0.000000005293103 DEMax= 5.29D-09 State 1 2nd order lowering -0.106832146787E-08 norm 4.04D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000019828885850 Eigenvalues at current iteration: Root 1 : -126.438224483412900 Change is -0.000000003852989 DEMax= 3.85D-09 State 1 2nd order lowering -0.981458617139E-09 norm 3.83D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000021670221027 Eigenvalues at current iteration: Root 1 : -126.438224487255600 Change is -0.000000003842686 DEMax= 3.84D-09 State 1 2nd order lowering -0.858782990674E-09 norm 3.60D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000019129601721 Eigenvalues at current iteration: Root 1 : -126.438224490410600 Change is -0.000000003155023 DEMax= 3.16D-09 State 1 2nd order lowering -0.675495581587E-09 norm 3.13D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000012995099732 Eigenvalues at current iteration: Root 1 : -126.438224492426000 Change is -0.000000002015398 DEMax= 2.02D-09 State 1 2nd order lowering -0.395418087658E-09 norm 2.49D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000011212639470 Eigenvalues at current iteration: Root 1 : -126.438224494044500 Change is -0.000000001618503 DEMax= 1.62D-09 State 1 2nd order lowering -0.348071226756E-09 norm 2.25D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000007704088472 Eigenvalues at current iteration: Root 1 : -126.438224495099500 Change is -0.000000001055000 DEMax= 1.05D-09 State 1 2nd order lowering -0.203178365049E-09 norm 1.76D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005383926571 Eigenvalues at current iteration: Root 1 : -126.438224495794700 Change is -0.000000000695195 DEMax= 6.95D-10 State 1 2nd order lowering -0.126827649404E-09 norm 1.37D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003070523248 Eigenvalues at current iteration: Root 1 : -126.438224496159400 Change is -0.000000000364679 DEMax= 3.65D-10 State 1 2nd order lowering -0.807789105335E-10 norm 1.11D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002981767330 Eigenvalues at current iteration: Root 1 : -126.438224496457300 Change is -0.000000000297860 DEMax= 2.98D-10 State 1 2nd order lowering -0.530011697675E-10 norm 8.92D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001965863859 Eigenvalues at current iteration: Root 1 : -126.438224496622700 Change is -0.000000000165471 DEMax= 1.65D-10 State 1 2nd order lowering -0.306259182527E-10 norm 6.83D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001497676971 Eigenvalues at current iteration: Root 1 : -126.438224496726100 Change is -0.000000000103341 DEMax= 1.03D-10 State 1 2nd order lowering -0.234260232288E-10 norm 5.94D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001480012617 Eigenvalues at current iteration: Root 1 : -126.438224496811700 Change is -0.000000000085578 DEMax= 8.56D-11 State 1 2nd order lowering -0.188294532475E-10 norm 5.31D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001334270824 Eigenvalues at current iteration: Root 1 : -126.438224496877700 Change is -0.000000000066009 DEMax= 6.60D-11 State 1 2nd order lowering -0.134596910636E-10 norm 4.45D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.438224496918600 Change is -0.000000000040885 DEMax= 4.09D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4382244969 Full Convergence on CI vector ITN= 17 MaxIt=*** E= -126.4382244969 DE=-5.26D-04 Acc= 1.00D-10 Lan= 39 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4382245 ( 1)-0.8257369 ( 435) 0.3253418 ( 467)-0.1530084 ( 443) 0.1530084 ( 10) 0.1469317 ( 45) 0.1469317 ( 415) 0.1445372 ( 410)-0.1445372 ( 40)-0.1136545 ( 666)-0.0809514 ( 1275)-0.0809514 ( 48)-0.0779276 ( 1261) 0.0626210 ( 465) 0.0467457 ( 496) 0.0467457 ( 3832) 0.0444591 ( 3837)-0.0444591 ( 649)-0.0421319 ( 1244) 0.0421319 ( 36) 0.0416739 ( 3) 0.0416739 ( 190)-0.0411840 ( 1310) 0.0406524 ( 172) 0.0357269 ( 1499) 0.0344058 ( 795)-0.0344058 ( 3916) 0.0316800 ( 2145) 0.0284102 ( 3746) 0.0269727 ( 3666)-0.0269727 ( 3620) 0.0223746 ( 3606)-0.0223746 ( 2109)-0.0219686 ( 662) 0.0212676 ( 1257)-0.0212676 ( 10203)-0.0206372 ( 10189) 0.0206372 ( 7) 0.0192363 ( 37)-0.0192363 ( 10154)-0.0175935 ( 6217)-0.0174865 ( 4951) 0.0174865 ( 3582) 0.0162535 ( 3577)-0.0162535 ( 2116) 0.0159126 ( 2130)-0.0159126 ( 4969)-0.0140146 ( 6235) 0.0140146 ( 10013) 0.0135956 ( 9878)-0.0135956 ( 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 : -126.438525326429400 DEMax= 0.00D+00 State 1 2nd order lowering -0.915279797060E-05 norm 4.11D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000443851808220 Eigenvalues at current iteration: Root 1 : -126.438584123254900 Change is -0.000058796825513 DEMax= 5.88D-05 State 1 2nd order lowering -0.853356632492E-05 norm 3.60D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000293727095963 Eigenvalues at current iteration: Root 1 : -126.438610636289000 Change is -0.000026513034115 DEMax= 2.65D-05 State 1 2nd order lowering -0.174031363624E-05 norm 1.65D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000092331773399 Eigenvalues at current iteration: Root 1 : -126.438615490155800 Change is -0.000004853866741 DEMax= 4.85D-06 State 1 2nd order lowering -0.218106607379E-06 norm 6.23D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000081336893760 Eigenvalues at current iteration: Root 1 : -126.438616732336800 Change is -0.000001242181028 DEMax= 1.24D-06 State 1 2nd order lowering -0.192196482058E-06 norm 5.41D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000060842716285 Eigenvalues at current iteration: Root 1 : -126.438617324052200 Change is -0.000000591715462 DEMax= 5.92D-07 State 1 2nd order lowering -0.550048473949E-07 norm 2.95D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000041725135666 Eigenvalues at current iteration: Root 1 : -126.438617492495800 Change is -0.000000168443577 DEMax= 1.68D-07 State 1 2nd order lowering -0.365677056803E-07 norm 2.29D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000045573622182 Eigenvalues at current iteration: Root 1 : -126.438617594568300 Change is -0.000000102072505 DEMax= 1.02D-07 State 1 2nd order lowering -0.290513877168E-07 norm 2.09D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000085374792700 Eigenvalues at current iteration: Root 1 : -126.438617721706800 Change is -0.000000127138449 DEMax= 1.27D-07 State 1 2nd order lowering -0.212079540636E-07 norm 1.80D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000063858711107 Eigenvalues at current iteration: Root 1 : -126.438617791238300 Change is -0.000000069531552 DEMax= 6.95D-08 State 1 2nd order lowering -0.102775646952E-07 norm 1.28D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000053537275973 Eigenvalues at current iteration: Root 1 : -126.438617831179400 Change is -0.000000039941085 DEMax= 3.99D-08 State 1 2nd order lowering -0.139483880273E-07 norm 1.41D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000097379849398 Eigenvalues at current iteration: Root 1 : -126.438617891932500 Change is -0.000000060753109 DEMax= 6.08D-08 State 1 2nd order lowering -0.111887855278E-07 norm 1.27D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000055466676127 Eigenvalues at current iteration: Root 1 : -126.438617922318700 Change is -0.000000030386190 DEMax= 3.04D-08 State 1 2nd order lowering -0.523589239328E-08 norm 9.10D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000045588007106 Eigenvalues at current iteration: Root 1 : -126.438617943234000 Change is -0.000000020915280 DEMax= 2.09D-08 State 1 2nd order lowering -0.531442080901E-08 norm 8.92D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000051628064563 Eigenvalues at current iteration: Root 1 : -126.438617964396900 Change is -0.000000021162862 DEMax= 2.12D-08 State 1 2nd order lowering -0.538923171070E-08 norm 8.81D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000045962776775 Eigenvalues at current iteration: Root 1 : -126.438617982045400 Change is -0.000000017648560 DEMax= 1.76D-08 State 1 2nd order lowering -0.246198575295E-08 norm 6.30D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000027394909078 Eigenvalues at current iteration: Root 1 : -126.438617991829300 Change is -0.000000009783918 DEMax= 9.78D-09 State 1 2nd order lowering -0.312581162953E-08 norm 6.75D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000038872684704 Eigenvalues at current iteration: Root 1 : -126.438618005284400 Change is -0.000000013455107 DEMax= 1.35D-08 State 1 2nd order lowering -0.281472844783E-08 norm 6.44D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000024973462517 Eigenvalues at current iteration: Root 1 : -126.438618013898200 Change is -0.000000008613725 DEMax= 8.61D-09 State 1 2nd order lowering -0.200051747026E-08 norm 5.47D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000020410154881 Eigenvalues at current iteration: Root 1 : -126.438618021071600 Change is -0.000000007173441 DEMax= 7.17D-09 State 1 2nd order lowering -0.147745367644E-08 norm 4.76D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000018049616782 Eigenvalues at current iteration: Root 1 : -126.438618026574100 Change is -0.000000005502542 DEMax= 5.50D-09 State 1 2nd order lowering -0.139420734948E-08 norm 4.49D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000017263862642 Eigenvalues at current iteration: Root 1 : -126.438618031021900 Change is -0.000000004447799 DEMax= 4.45D-09 State 1 2nd order lowering -0.929419043024E-09 norm 3.71D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000013629419803 Eigenvalues at current iteration: Root 1 : -126.438618033918900 Change is -0.000000002896982 DEMax= 2.90D-09 State 1 2nd order lowering -0.712409418584E-09 norm 3.31D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000017971398888 Eigenvalues at current iteration: Root 1 : -126.438618037078800 Change is -0.000000003159855 DEMax= 3.16D-09 State 1 2nd order lowering -0.818931003939E-09 norm 3.47D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000019237540869 Eigenvalues at current iteration: Root 1 : -126.438618040071200 Change is -0.000000002992465 DEMax= 2.99D-09 State 1 2nd order lowering -0.634446930080E-09 norm 3.10D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000016338151302 Eigenvalues at current iteration: Root 1 : -126.438618042332100 Change is -0.000000002260833 DEMax= 2.26D-09 State 1 2nd order lowering -0.584281910426E-09 norm 2.94D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000017562848264 Eigenvalues at current iteration: Root 1 : -126.438618044543100 Change is -0.000000002211067 DEMax= 2.21D-09 State 1 2nd order lowering -0.514975096670E-09 norm 2.79D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000016744864760 Eigenvalues at current iteration: Root 1 : -126.438618046495500 Change is -0.000000001952401 DEMax= 1.95D-09 State 1 2nd order lowering -0.423789797855E-09 norm 2.50D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000012388772279 Eigenvalues at current iteration: Root 1 : -126.438618047851400 Change is -0.000000001355886 DEMax= 1.36D-09 State 1 2nd order lowering -0.250834430596E-09 norm 1.99D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000010139938031 Eigenvalues at current iteration: Root 1 : -126.438618048883200 Change is -0.000000001031808 DEMax= 1.03D-09 State 1 2nd order lowering -0.236439134311E-09 norm 1.85D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000007437784308 Eigenvalues at current iteration: Root 1 : -126.438618049602600 Change is -0.000000000719368 DEMax= 7.19D-10 State 1 2nd order lowering -0.151603696160E-09 norm 1.51D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005740966193 Eigenvalues at current iteration: Root 1 : -126.438618050130000 Change is -0.000000000527351 DEMax= 5.27D-10 State 1 2nd order lowering -0.924797042684E-10 norm 1.18D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000003164678619 Eigenvalues at current iteration: Root 1 : -126.438618050406300 Change is -0.000000000276344 DEMax= 2.76D-10 State 1 2nd order lowering -0.571138445878E-10 norm 9.37D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002709361450 Eigenvalues at current iteration: Root 1 : -126.438618050624900 Change is -0.000000000218563 DEMax= 2.19D-10 State 1 2nd order lowering -0.395037068484E-10 norm 7.67D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001816430233 Eigenvalues at current iteration: Root 1 : -126.438618050745000 Change is -0.000000000120124 DEMax= 1.20D-10 State 1 2nd order lowering -0.220514137820E-10 norm 5.77D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001375378712 Eigenvalues at current iteration: Root 1 : -126.438618050816500 Change is -0.000000000071509 DEMax= 7.15D-11 State 1 2nd order lowering -0.160508861128E-10 norm 4.91D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001410855150 Eigenvalues at current iteration: Root 1 : -126.438618050875000 Change is -0.000000000058463 DEMax= 5.85D-11 State 1 2nd order lowering -0.128291490822E-10 norm 4.38D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001311981429 Eigenvalues at current iteration: Root 1 : -126.438618050919300 Change is -0.000000000044380 DEMax= 4.44D-11 State 1 2nd order lowering -0.890043518541E-11 norm 3.62D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.438618050946300 Change is -0.000000000026944 DEMax= 2.69D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4386180509 Full Convergence on CI vector ITN= 18 MaxIt=*** E= -126.4386180509 DE=-3.94D-04 Acc= 1.00D-10 Lan= 39 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4386181 ( 1) 0.8259312 ( 435)-0.3242478 ( 467) 0.1529446 ( 443)-0.1529446 ( 10)-0.1471769 ( 45)-0.1471769 ( 415)-0.1446902 ( 410) 0.1446902 ( 40) 0.1139082 ( 666) 0.0808531 ( 1275) 0.0808531 ( 48) 0.0780250 ( 1261)-0.0625668 ( 496)-0.0466775 ( 465)-0.0466775 ( 3837) 0.0445439 ( 3832)-0.0445439 ( 649) 0.0422306 ( 1244)-0.0422306 ( 36)-0.0420862 ( 3)-0.0420862 ( 190) 0.0412778 ( 1310)-0.0405377 ( 172)-0.0358832 ( 1499)-0.0344168 ( 795) 0.0344168 ( 3916)-0.0316214 ( 2145)-0.0283762 ( 3666) 0.0270211 ( 3746)-0.0270211 ( 3606) 0.0223257 ( 3620)-0.0223257 ( 2109) 0.0220291 ( 1257) 0.0213501 ( 662)-0.0213501 ( 10203) 0.0205888 ( 10189)-0.0205888 ( 7)-0.0191841 ( 37) 0.0191841 ( 10154) 0.0175648 ( 6217) 0.0175227 ( 4951)-0.0175227 ( 3577) 0.0167482 ( 3582)-0.0167482 ( 2116)-0.0159290 ( 2130) 0.0159290 ( 6235)-0.0140571 ( 4969) 0.0140571 ( 10013)-0.0136062 ( 9878) 0.0136062 ( 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 : -126.438828105582400 DEMax= 0.00D+00 State 1 2nd order lowering -0.617291088466E-05 norm 3.37D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000394006452731 Eigenvalues at current iteration: Root 1 : -126.438867641267800 Change is -0.000039535685374 DEMax= 3.95D-05 State 1 2nd order lowering -0.573859844013E-05 norm 2.96D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000262280121244 Eigenvalues at current iteration: Root 1 : -126.438885604002500 Change is -0.000017962734717 DEMax= 1.80D-05 State 1 2nd order lowering -0.116841481027E-05 norm 1.35D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000072629018322 Eigenvalues at current iteration: Root 1 : -126.438888828062700 Change is -0.000003224060208 DEMax= 3.22D-06 State 1 2nd order lowering -0.141799374371E-06 norm 5.03D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000066360605655 Eigenvalues at current iteration: Root 1 : -126.438889648502100 Change is -0.000000820439425 DEMax= 8.20D-07 State 1 2nd order lowering -0.129933012029E-06 norm 4.45D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000048840644935 Eigenvalues at current iteration: Root 1 : -126.438890056784200 Change is -0.000000408282133 DEMax= 4.08D-07 State 1 2nd order lowering -0.377969863316E-07 norm 2.46D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000033488958906 Eigenvalues at current iteration: Root 1 : -126.438890176255600 Change is -0.000000119471324 DEMax= 1.19D-07 State 1 2nd order lowering -0.238963068111E-07 norm 1.87D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000034933945934 Eigenvalues at current iteration: Root 1 : -126.438890244699700 Change is -0.000000068444123 DEMax= 6.84D-08 State 1 2nd order lowering -0.200985654019E-07 norm 1.72D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000061939834861 Eigenvalues at current iteration: Root 1 : -126.438890326665000 Change is -0.000000081965297 DEMax= 8.20D-08 State 1 2nd order lowering -0.139882707991E-07 norm 1.46D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000046848919571 Eigenvalues at current iteration: Root 1 : -126.438890371720700 Change is -0.000000045055714 DEMax= 4.51D-08 State 1 2nd order lowering -0.662312690633E-08 norm 1.03D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000038561720272 Eigenvalues at current iteration: Root 1 : -126.438890396780000 Change is -0.000000025059322 DEMax= 2.51D-08 State 1 2nd order lowering -0.847146769055E-08 norm 1.10D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000068412252196 Eigenvalues at current iteration: Root 1 : -126.438890433364900 Change is -0.000000036584865 DEMax= 3.66D-08 State 1 2nd order lowering -0.632356080864E-08 norm 9.63D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000037721838267 Eigenvalues at current iteration: Root 1 : -126.438890450676500 Change is -0.000000017311592 DEMax= 1.73D-08 State 1 2nd order lowering -0.293966462104E-08 norm 6.81D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000030502169389 Eigenvalues at current iteration: Root 1 : -126.438890462015000 Change is -0.000000011338471 DEMax= 1.13D-08 State 1 2nd order lowering -0.282940443866E-08 norm 6.49D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000033215153176 Eigenvalues at current iteration: Root 1 : -126.438890472726000 Change is -0.000000010711076 DEMax= 1.07D-08 State 1 2nd order lowering -0.281004869524E-08 norm 6.33D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000030228341023 Eigenvalues at current iteration: Root 1 : -126.438890481640400 Change is -0.000000008914384 DEMax= 8.91D-09 State 1 2nd order lowering -0.120607238808E-08 norm 4.42D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000018414519881 Eigenvalues at current iteration: Root 1 : -126.438890486461800 Change is -0.000000004821345 DEMax= 4.82D-09 State 1 2nd order lowering -0.146022129135E-08 norm 4.64D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000025896944366 Eigenvalues at current iteration: Root 1 : -126.438890492832500 Change is -0.000000006370726 DEMax= 6.37D-09 State 1 2nd order lowering -0.129323817900E-08 norm 4.37D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000016731721772 Eigenvalues at current iteration: Root 1 : -126.438890496827900 Change is -0.000000003995410 DEMax= 4.00D-09 State 1 2nd order lowering -0.918723511362E-09 norm 3.69D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000013270454318 Eigenvalues at current iteration: Root 1 : -126.438890499961900 Change is -0.000000003134048 DEMax= 3.13D-09 State 1 2nd order lowering -0.609117527464E-09 norm 3.08D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000010234775773 Eigenvalues at current iteration: Root 1 : -126.438890502347000 Change is -0.000000002385079 DEMax= 2.39D-09 State 1 2nd order lowering -0.559922936009E-09 norm 2.88D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000010262117758 Eigenvalues at current iteration: Root 1 : -126.438890504274400 Change is -0.000000001927347 DEMax= 1.93D-09 State 1 2nd order lowering -0.388695855367E-09 norm 2.41D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000008284468929 Eigenvalues at current iteration: Root 1 : -126.438890505509200 Change is -0.000000001234881 DEMax= 1.23D-09 State 1 2nd order lowering -0.311595163786E-09 norm 2.18D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000010991103297 Eigenvalues at current iteration: Root 1 : -126.438890506831900 Change is -0.000000001322618 DEMax= 1.32D-09 State 1 2nd order lowering -0.350346783025E-09 norm 2.27D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000012072999204 Eigenvalues at current iteration: Root 1 : -126.438890508091900 Change is -0.000000001259991 DEMax= 1.26D-09 State 1 2nd order lowering -0.290205997202E-09 norm 2.08D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000011231314556 Eigenvalues at current iteration: Root 1 : -126.438890509121900 Change is -0.000000001030045 DEMax= 1.03D-09 State 1 2nd order lowering -0.265016892171E-09 norm 1.98D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000011979782868 Eigenvalues at current iteration: Root 1 : -126.438890510108900 Change is -0.000000000987043 DEMax= 9.87D-10 State 1 2nd order lowering -0.233708445608E-09 norm 1.88D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000012165071095 Eigenvalues at current iteration: Root 1 : -126.438890511025400 Change is -0.000000000916430 DEMax= 9.16D-10 State 1 2nd order lowering -0.215932123378E-09 norm 1.76D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000009296805298 Eigenvalues at current iteration: Root 1 : -126.438890511679300 Change is -0.000000000653898 DEMax= 6.54D-10 State 1 2nd order lowering -0.133449282556E-09 norm 1.44D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000008230307624 Eigenvalues at current iteration: Root 1 : -126.438890512213800 Change is -0.000000000534556 DEMax= 5.35D-10 State 1 2nd order lowering -0.125737986730E-09 norm 1.36D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000006879174380 Eigenvalues at current iteration: Root 1 : -126.438890512635500 Change is -0.000000000421622 DEMax= 4.22D-10 State 1 2nd order lowering -0.903188690671E-10 norm 1.17D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005627611627 Eigenvalues at current iteration: Root 1 : -126.438890512962300 Change is -0.000000000326821 DEMax= 3.27D-10 State 1 2nd order lowering -0.577144331434E-10 norm 9.23D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000002971752866 Eigenvalues at current iteration: Root 1 : -126.438890513126300 Change is -0.000000000163993 DEMax= 1.64D-10 State 1 2nd order lowering -0.369778413988E-10 norm 7.47D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002583047661 Eigenvalues at current iteration: Root 1 : -126.438890513261600 Change is -0.000000000135287 DEMax= 1.35D-10 State 1 2nd order lowering -0.263762360301E-10 norm 6.25D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001611813293 Eigenvalues at current iteration: Root 1 : -126.438890513342400 Change is -0.000000000080803 DEMax= 8.08D-11 State 1 2nd order lowering -0.139522906228E-10 norm 4.61D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000001078908054 Eigenvalues at current iteration: Root 1 : -126.438890513388100 Change is -0.000000000045773 DEMax= 4.58D-11 State 1 2nd order lowering -0.974028450092E-11 norm 3.84D-07 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000001102868694 Eigenvalues at current iteration: Root 1 : -126.438890513423700 Change is -0.000000000035556 DEMax= 3.56D-11 State 1 2nd order lowering -0.775834701511E-11 norm 3.40D-07 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000001034279279 Eigenvalues at current iteration: Root 1 : -126.438890513450100 Change is -0.000000000026375 DEMax= 2.64D-11 State 1 2nd order lowering -0.531011405875E-11 norm 2.79D-07 Iteration 39 internal iteration 39 dimension is 39 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.438890513465700 Change is -0.000000000015646 DEMax= 1.56D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4388905135 Full Convergence on CI vector ITN= 19 MaxIt=*** E= -126.4388905135 DE=-2.72D-04 Acc= 1.00D-10 Lan= 39 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4388905 ( 1)-0.8260108 ( 435) 0.3234487 ( 467)-0.1529492 ( 443) 0.1529492 ( 10) 0.1474089 ( 45) 0.1474089 ( 415) 0.1448344 ( 410)-0.1448344 ( 40)-0.1141492 ( 1275)-0.0807850 ( 666)-0.0807850 ( 48)-0.0781195 ( 1261) 0.0625458 ( 465) 0.0466203 ( 496) 0.0466203 ( 3832) 0.0446072 ( 3837)-0.0446072 ( 36) 0.0423298 ( 3) 0.0423298 ( 649)-0.0423037 ( 1244) 0.0423037 ( 190)-0.0413419 ( 1310) 0.0404449 ( 172) 0.0360296 ( 1499) 0.0344204 ( 795)-0.0344204 ( 3916) 0.0315690 ( 2145) 0.0283146 ( 3666)-0.0270578 ( 3746) 0.0270578 ( 3620) 0.0222882 ( 3606)-0.0222882 ( 2109)-0.0221009 ( 1257)-0.0214282 ( 662) 0.0214282 ( 10203)-0.0205544 ( 10189) 0.0205544 ( 37)-0.0191448 ( 7) 0.0191448 ( 6217)-0.0175494 ( 4951) 0.0175494 ( 10154)-0.0175460 ( 3577)-0.0170679 ( 3582) 0.0170679 ( 2130)-0.0159669 ( 2116) 0.0159669 ( 6235) 0.0140903 ( 4969)-0.0140903 ( 9878)-0.0136147 ( 10013) 0.0136147 ( 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 : -126.439028493178100 DEMax= 0.00D+00 State 1 2nd order lowering -0.394736909722E-05 norm 2.70D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000333224332465 Eigenvalues at current iteration: Root 1 : -126.439053775559100 Change is -0.000025282381017 DEMax= 2.53D-05 State 1 2nd order lowering -0.367116161796E-05 norm 2.37D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000222602665816 Eigenvalues at current iteration: Root 1 : -126.439065332769800 Change is -0.000011557210698 DEMax= 1.16D-05 State 1 2nd order lowering -0.745924821691E-06 norm 1.08D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000057178011538 Eigenvalues at current iteration: Root 1 : -126.439067375343400 Change is -0.000002042573612 DEMax= 2.04D-06 State 1 2nd order lowering -0.882675020053E-07 norm 3.97D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000054437228457 Eigenvalues at current iteration: Root 1 : -126.439067895216900 Change is -0.000000519873495 DEMax= 5.20D-07 State 1 2nd order lowering -0.838178675319E-07 norm 3.58D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000040345855118 Eigenvalues at current iteration: Root 1 : -126.439068162024500 Change is -0.000000266807604 DEMax= 2.67D-07 State 1 2nd order lowering -0.248368162269E-07 norm 1.99D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000024760225580 Eigenvalues at current iteration: Root 1 : -126.439068240531800 Change is -0.000000078507284 DEMax= 7.85D-08 State 1 2nd order lowering -0.150637907793E-07 norm 1.49D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000025370118407 Eigenvalues at current iteration: Root 1 : -126.439068284358700 Change is -0.000000043826901 DEMax= 4.38D-08 State 1 2nd order lowering -0.128021676105E-07 norm 1.37D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000043681351585 Eigenvalues at current iteration: Root 1 : -126.439068335362700 Change is -0.000000051004037 DEMax= 5.10D-08 State 1 2nd order lowering -0.871340813066E-08 norm 1.15D-05 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000033345936248 Eigenvalues at current iteration: Root 1 : -126.439068363464900 Change is -0.000000028102164 DEMax= 2.81D-08 State 1 2nd order lowering -0.396962698807E-08 norm 7.98D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000027257076320 Eigenvalues at current iteration: Root 1 : -126.439068378687200 Change is -0.000000015222270 DEMax= 1.52D-08 State 1 2nd order lowering -0.505255643581E-08 norm 8.48D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000045250361968 Eigenvalues at current iteration: Root 1 : -126.439068399311500 Change is -0.000000020624327 DEMax= 2.06D-08 State 1 2nd order lowering -0.359040475391E-08 norm 7.23D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000024899057916 Eigenvalues at current iteration: Root 1 : -126.439068408885700 Change is -0.000000009574194 DEMax= 9.57D-09 State 1 2nd order lowering -0.164324466474E-08 norm 5.07D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000019902033006 Eigenvalues at current iteration: Root 1 : -126.439068414916200 Change is -0.000000006030504 DEMax= 6.03D-09 State 1 2nd order lowering -0.145366016364E-08 norm 4.67D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000021513493380 Eigenvalues at current iteration: Root 1 : -126.439068420393100 Change is -0.000000005476934 DEMax= 5.48D-09 State 1 2nd order lowering -0.142011325811E-08 norm 4.50D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000019638005948 Eigenvalues at current iteration: Root 1 : -126.439068424857800 Change is -0.000000004464709 DEMax= 4.46D-09 State 1 2nd order lowering -0.603784773415E-09 norm 3.11D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000011446627927 Eigenvalues at current iteration: Root 1 : -126.439068427079900 Change is -0.000000002222109 DEMax= 2.22D-09 State 1 2nd order lowering -0.686474147095E-09 norm 3.17D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000016022639466 Eigenvalues at current iteration: Root 1 : -126.439068429915700 Change is -0.000000002835776 DEMax= 2.84D-09 State 1 2nd order lowering -0.622370267694E-09 norm 3.01D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000011040107919 Eigenvalues at current iteration: Root 1 : -126.439068431765800 Change is -0.000000001850069 DEMax= 1.85D-09 State 1 2nd order lowering -0.404572597672E-09 norm 2.46D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000008410331623 Eigenvalues at current iteration: Root 1 : -126.439068433116900 Change is -0.000000001351111 DEMax= 1.35D-09 State 1 2nd order lowering -0.251264246695E-09 norm 1.97D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000005700072479 Eigenvalues at current iteration: Root 1 : -126.439068434009800 Change is -0.000000000892911 DEMax= 8.93D-10 State 1 2nd order lowering -0.226282489442E-09 norm 1.82D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000005033475002 Eigenvalues at current iteration: Root 1 : -126.439068434770600 Change is -0.000000000760764 DEMax= 7.61D-10 State 1 2nd order lowering -0.163134637003E-09 norm 1.55D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000004331005225 Eigenvalues at current iteration: Root 1 : -126.439068435269700 Change is -0.000000000499185 DEMax= 4.99D-10 State 1 2nd order lowering -0.108642547919E-09 norm 1.30D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000005345549778 Eigenvalues at current iteration: Root 1 : -126.439068435730400 Change is -0.000000000460673 DEMax= 4.61D-10 State 1 2nd order lowering -0.116646154287E-09 norm 1.32D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000006480120888 Eigenvalues at current iteration: Root 1 : -126.439068436189400 Change is -0.000000000459011 DEMax= 4.59D-10 State 1 2nd order lowering -0.103596572542E-09 norm 1.25D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000006266789847 Eigenvalues at current iteration: Root 1 : -126.439068436566000 Change is -0.000000000376616 DEMax= 3.77D-10 State 1 2nd order lowering -0.940630103096E-10 norm 1.18D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000006587074316 Eigenvalues at current iteration: Root 1 : -126.439068436910800 Change is -0.000000000344798 DEMax= 3.45D-10 State 1 2nd order lowering -0.822414501756E-10 norm 1.12D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000007332666682 Eigenvalues at current iteration: Root 1 : -126.439068437251600 Change is -0.000000000340805 DEMax= 3.41D-10 State 1 2nd order lowering -0.810993955906E-10 norm 1.09D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000006374997486 Eigenvalues at current iteration: Root 1 : -126.439068437522500 Change is -0.000000000270830 DEMax= 2.71D-10 State 1 2nd order lowering -0.526364542575E-10 norm 9.09D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000005759592639 Eigenvalues at current iteration: Root 1 : -126.439068437743900 Change is -0.000000000221405 DEMax= 2.21D-10 State 1 2nd order lowering -0.550809914274E-10 norm 8.97D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000005173453398 Eigenvalues at current iteration: Root 1 : -126.439068437929200 Change is -0.000000000185310 DEMax= 1.85D-10 State 1 2nd order lowering -0.453868273646E-10 norm 8.22D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000004945299882 Eigenvalues at current iteration: Root 1 : -126.439068438096200 Change is -0.000000000167034 DEMax= 1.67D-10 State 1 2nd order lowering -0.295403185981E-10 norm 6.65D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000002807594927 Eigenvalues at current iteration: Root 1 : -126.439068438185500 Change is -0.000000000089315 DEMax= 8.93D-11 State 1 2nd order lowering -0.188251576087E-10 norm 5.38D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000002448988869 Eigenvalues at current iteration: Root 1 : -126.439068438258800 Change is -0.000000000073214 DEMax= 7.32D-11 State 1 2nd order lowering -0.145689559921E-10 norm 4.63D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001550901130 Eigenvalues at current iteration: Root 1 : -126.439068438302900 Change is -0.000000000044110 DEMax= 4.41D-11 State 1 2nd order lowering -0.802219571671E-11 norm 3.47D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439068438327800 Change is -0.000000000024926 DEMax= 2.49D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4390684383 Full Convergence on CI vector ITN= 20 MaxIt=*** E= -126.4390684383 DE=-1.78D-04 Acc= 1.00D-10 Lan= 36 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4390684 ( 1)-0.8260180 ( 435) 0.3228926 ( 467)-0.1529912 ( 443) 0.1529912 ( 45) 0.1476118 ( 10) 0.1476118 ( 415) 0.1449604 ( 410)-0.1449604 ( 40)-0.1143618 ( 666)-0.0807402 ( 1275)-0.0807402 ( 48)-0.0782029 ( 1261) 0.0625469 ( 465) 0.0465756 ( 496) 0.0465756 ( 3837)-0.0446512 ( 3832) 0.0446512 ( 36) 0.0424513 ( 3) 0.0424513 ( 1244) 0.0423552 ( 649)-0.0423552 ( 190)-0.0413825 ( 1310) 0.0403720 ( 172) 0.0361589 ( 795)-0.0344189 ( 1499) 0.0344189 ( 3916) 0.0315247 ( 2145) 0.0282424 ( 3746) 0.0270834 ( 3666)-0.0270834 ( 3620) 0.0222607 ( 3606)-0.0222607 ( 2109)-0.0221748 ( 1257)-0.0214962 ( 662) 0.0214962 ( 10203)-0.0205311 ( 10189) 0.0205311 ( 7) 0.0191231 ( 37)-0.0191231 ( 4951) 0.0175679 ( 6217)-0.0175679 ( 10154)-0.0175342 ( 3582) 0.0172656 ( 3577)-0.0172656 ( 2130)-0.0160147 ( 2116) 0.0160147 ( 6235) 0.0141148 ( 4969)-0.0141148 ( 407)-0.0139109 ( 10013) 0.0136200 ( 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 : -126.439155250985200 DEMax= 0.00D+00 State 1 2nd order lowering -0.243698960116E-05 norm 2.12D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000273300636037 Eigenvalues at current iteration: Root 1 : -126.439170890569800 Change is -0.000015639584646 DEMax= 1.56D-05 State 1 2nd order lowering -0.227282936761E-05 norm 1.86D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000182725751780 Eigenvalues at current iteration: Root 1 : -126.439178069333200 Change is -0.000007178763411 DEMax= 7.18D-06 State 1 2nd order lowering -0.460488079160E-06 norm 8.49D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000047055187466 Eigenvalues at current iteration: Root 1 : -126.439179324403400 Change is -0.000001255070160 DEMax= 1.26D-06 State 1 2nd order lowering -0.536567084782E-07 norm 3.10D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000043678001413 Eigenvalues at current iteration: Root 1 : -126.439179644582600 Change is -0.000000320179183 DEMax= 3.20D-07 State 1 2nd order lowering -0.534249166838E-07 norm 2.84D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000032098944531 Eigenvalues at current iteration: Root 1 : -126.439179810102700 Change is -0.000000165520134 DEMax= 1.66D-07 State 1 2nd order lowering -0.180926505494E-07 norm 1.65D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000015323615442 Eigenvalues at current iteration: Root 1 : -126.439179856767300 Change is -0.000000046664624 DEMax= 4.67D-08 State 1 2nd order lowering -0.107199752459E-07 norm 1.24D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000017875910704 Eigenvalues at current iteration: Root 1 : -126.439179886963400 Change is -0.000000030196105 DEMax= 3.02D-08 State 1 2nd order lowering -0.695127349756E-08 norm 1.04D-05 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000031647386087 Eigenvalues at current iteration: Root 1 : -126.439179920076900 Change is -0.000000033113466 DEMax= 3.31D-08 State 1 2nd order lowering -0.535642431347E-08 norm 9.05D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000023172507206 Eigenvalues at current iteration: Root 1 : -126.439179937421300 Change is -0.000000017344362 DEMax= 1.73D-08 State 1 2nd order lowering -0.253290086522E-08 norm 6.28D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000017027078852 Eigenvalues at current iteration: Root 1 : -126.439179945899800 Change is -0.000000008478494 DEMax= 8.48D-09 State 1 2nd order lowering -0.273236199169E-08 norm 6.30D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000030533677245 Eigenvalues at current iteration: Root 1 : -126.439179957884400 Change is -0.000000011984625 DEMax= 1.20D-08 State 1 2nd order lowering -0.212781649920E-08 norm 5.56D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000017167297073 Eigenvalues at current iteration: Root 1 : -126.439179963507800 Change is -0.000000005623420 DEMax= 5.62D-09 State 1 2nd order lowering -0.945342864903E-09 norm 3.82D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000012642979733 Eigenvalues at current iteration: Root 1 : -126.439179966704700 Change is -0.000000003196860 DEMax= 3.20D-09 State 1 2nd order lowering -0.761762983527E-09 norm 3.38D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000013787542194 Eigenvalues at current iteration: Root 1 : -126.439179969539100 Change is -0.000000002834398 DEMax= 2.83D-09 State 1 2nd order lowering -0.708909938613E-09 norm 3.22D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000013536240891 Eigenvalues at current iteration: Root 1 : -126.439179971954800 Change is -0.000000002415689 DEMax= 2.42D-09 State 1 2nd order lowering -0.319126552572E-09 norm 2.24D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000007155578881 Eigenvalues at current iteration: Root 1 : -126.439179973016000 Change is -0.000000001061238 DEMax= 1.06D-09 State 1 2nd order lowering -0.310373975427E-09 norm 2.15D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000010328662223 Eigenvalues at current iteration: Root 1 : -126.439179974363900 Change is -0.000000001347942 DEMax= 1.35D-09 State 1 2nd order lowering -0.292839181806E-09 norm 2.07D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000007257987228 Eigenvalues at current iteration: Root 1 : -126.439179975241400 Change is -0.000000000877421 DEMax= 8.77D-10 State 1 2nd order lowering -0.185586537246E-09 norm 1.66D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000005280828134 Eigenvalues at current iteration: Root 1 : -126.439179975838000 Change is -0.000000000596629 DEMax= 5.97D-10 State 1 2nd order lowering -0.104750361180E-09 norm 1.27D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000003355842745 Eigenvalues at current iteration: Root 1 : -126.439179976194500 Change is -0.000000000356536 DEMax= 3.57D-10 State 1 2nd order lowering -0.863993104745E-10 norm 1.13D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000002942221582 Eigenvalues at current iteration: Root 1 : -126.439179976495500 Change is -0.000000000301014 DEMax= 3.01D-10 State 1 2nd order lowering -0.638692149165E-10 norm 9.64D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000001876827868 Eigenvalues at current iteration: Root 1 : -126.439179976681300 Change is -0.000000000185793 DEMax= 1.86D-10 State 1 2nd order lowering -0.381910894627E-10 norm 7.66D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000002100495012 Eigenvalues at current iteration: Root 1 : -126.439179976824300 Change is -0.000000000143018 DEMax= 1.43D-10 State 1 2nd order lowering -0.362584349297E-10 norm 7.36D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000002691637785 Eigenvalues at current iteration: Root 1 : -126.439179976964000 Change is -0.000000000139693 DEMax= 1.40D-10 State 1 2nd order lowering -0.326742804935E-10 norm 6.98D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000002772670876 Eigenvalues at current iteration: Root 1 : -126.439179977079800 Change is -0.000000000115719 DEMax= 1.16D-10 State 1 2nd order lowering -0.275124157969E-10 norm 6.40D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000002862567827 Eigenvalues at current iteration: Root 1 : -126.439179977178200 Change is -0.000000000098410 DEMax= 9.84D-11 State 1 2nd order lowering -0.228701627744E-10 norm 5.91D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000003227849683 Eigenvalues at current iteration: Root 1 : -126.439179977271200 Change is -0.000000000093067 DEMax= 9.31D-11 State 1 2nd order lowering -0.242512362836E-10 norm 5.95D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000003336111123 Eigenvalues at current iteration: Root 1 : -126.439179977356300 Change is -0.000000000085052 DEMax= 8.51D-11 State 1 2nd order lowering -0.165015499482E-10 norm 5.07D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000002967478566 Eigenvalues at current iteration: Root 1 : -126.439179977422000 Change is -0.000000000065697 DEMax= 6.57D-11 State 1 2nd order lowering -0.175514984851E-10 norm 5.08D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000003244327110 Eigenvalues at current iteration: Root 1 : -126.439179977487100 Change is -0.000000000065072 DEMax= 6.51D-11 State 1 2nd order lowering -0.160791584983E-10 norm 4.94D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000003605783186 Eigenvalues at current iteration: Root 1 : -126.439179977553900 Change is -0.000000000066834 DEMax= 6.68D-11 State 1 2nd order lowering -0.127328614819E-10 norm 4.35D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000002228742599 Eigenvalues at current iteration: Root 1 : -126.439179977592500 Change is -0.000000000038611 DEMax= 3.86D-11 State 1 2nd order lowering -0.807908023454E-11 norm 3.53D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000001993487893 Eigenvalues at current iteration: Root 1 : -126.439179977624400 Change is -0.000000000031918 DEMax= 3.19D-11 State 1 2nd order lowering -0.720808114877E-11 norm 3.23D-07 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000001476518495 Eigenvalues at current iteration: Root 1 : -126.439179977646800 Change is -0.000000000022382 DEMax= 2.24D-11 State 1 2nd order lowering -0.415159133451E-11 norm 2.49D-07 Iteration 36 internal iteration 36 dimension is 36 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439179977659700 Change is -0.000000000012918 DEMax= 1.29D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4391799777 Full Convergence on CI vector ITN= 21 MaxIt=*** E= -126.4391799777 DE=-1.12D-04 Acc= 1.00D-10 Lan= 36 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4391800 ( 1)-0.8259871 ( 435) 0.3225162 ( 467)-0.1530486 ( 443) 0.1530486 ( 45) 0.1477804 ( 10) 0.1477804 ( 410)-0.1450644 ( 415) 0.1450644 ( 40)-0.1145397 ( 1275)-0.0807111 ( 666)-0.0807111 ( 48)-0.0782711 ( 1261) 0.0625593 ( 496) 0.0465407 ( 465) 0.0465407 ( 3832) 0.0446807 ( 3837)-0.0446807 ( 3) 0.0424989 ( 36) 0.0424989 ( 649)-0.0423896 ( 1244) 0.0423896 ( 190)-0.0414064 ( 1310) 0.0403153 ( 172) 0.0362686 ( 1499) 0.0344138 ( 795)-0.0344138 ( 3916) 0.0314888 ( 2145) 0.0281704 ( 3746) 0.0270999 ( 3666)-0.0270999 ( 2109)-0.0222439 ( 3606)-0.0222408 ( 3620) 0.0222408 ( 662) 0.0215524 ( 1257)-0.0215524 ( 10189) 0.0205158 ( 10203)-0.0205158 ( 7) 0.0191207 ( 37)-0.0191207 ( 4951) 0.0175808 ( 6217)-0.0175808 ( 10154)-0.0175264 ( 3577)-0.0173848 ( 3582) 0.0173848 ( 2130)-0.0160632 ( 2116) 0.0160632 ( 407)-0.0141593 ( 6235) 0.0141325 ( 4969)-0.0141325 ( 9878)-0.0136222 ( 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 : -126.439233068398000 DEMax= 0.00D+00 State 1 2nd order lowering -0.147183681935E-05 norm 1.65D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000220029143493 Eigenvalues at current iteration: Root 1 : -126.439242545209200 Change is -0.000009476811144 DEMax= 9.48D-06 State 1 2nd order lowering -0.137833113114E-05 norm 1.45D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000146849569312 Eigenvalues at current iteration: Root 1 : -126.439246903714000 Change is -0.000004358504810 DEMax= 4.36D-06 State 1 2nd order lowering -0.278160096965E-06 norm 6.60D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000037639270205 Eigenvalues at current iteration: Root 1 : -126.439247660141700 Change is -0.000000756427710 DEMax= 7.56D-07 State 1 2nd order lowering -0.320833600174E-07 norm 2.40D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000035032625182 Eigenvalues at current iteration: Root 1 : -126.439247856536000 Change is -0.000000196394296 DEMax= 1.96D-07 State 1 2nd order lowering -0.322710376105E-07 norm 2.22D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000025700774195 Eigenvalues at current iteration: Root 1 : -126.439247958663500 Change is -0.000000102127530 DEMax= 1.02D-07 State 1 2nd order lowering -0.100314681714E-07 norm 1.25D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000011556434440 Eigenvalues at current iteration: Root 1 : -126.439247988077800 Change is -0.000000029414309 DEMax= 2.94D-08 State 1 2nd order lowering -0.600653141914E-08 norm 9.32D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000011996804420 Eigenvalues at current iteration: Root 1 : -126.439248004914900 Change is -0.000000016837078 DEMax= 1.68D-08 State 1 2nd order lowering -0.448748819916E-08 norm 8.22D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000021042680053 Eigenvalues at current iteration: Root 1 : -126.439248024110500 Change is -0.000000019195596 DEMax= 1.92D-08 State 1 2nd order lowering -0.315160858646E-08 norm 6.93D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000015543907336 Eigenvalues at current iteration: Root 1 : -126.439248034207400 Change is -0.000000010096855 DEMax= 1.01D-08 State 1 2nd order lowering -0.142780370446E-08 norm 4.75D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000011915342648 Eigenvalues at current iteration: Root 1 : -126.439248039253600 Change is -0.000000005046189 DEMax= 5.05D-09 State 1 2nd order lowering -0.161701152886E-08 norm 4.83D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000020009299349 Eigenvalues at current iteration: Root 1 : -126.439248045952400 Change is -0.000000006698855 DEMax= 6.70D-09 State 1 2nd order lowering -0.113412102585E-08 norm 4.07D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000011066004867 Eigenvalues at current iteration: Root 1 : -126.439248048989700 Change is -0.000000003037272 DEMax= 3.04D-09 State 1 2nd order lowering -0.506587453265E-09 norm 2.80D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000008343900729 Eigenvalues at current iteration: Root 1 : -126.439248050720700 Change is -0.000000001731053 DEMax= 1.73D-09 State 1 2nd order lowering -0.403067623655E-09 norm 2.46D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000008876446159 Eigenvalues at current iteration: Root 1 : -126.439248052194300 Change is -0.000000001473566 DEMax= 1.47D-09 State 1 2nd order lowering -0.381718975530E-09 norm 2.34D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000008510460461 Eigenvalues at current iteration: Root 1 : -126.439248053411800 Change is -0.000000001217487 DEMax= 1.22D-09 State 1 2nd order lowering -0.164214348617E-09 norm 1.61D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000004657949122 Eigenvalues at current iteration: Root 1 : -126.439248053954900 Change is -0.000000000543082 DEMax= 5.43D-10 State 1 2nd order lowering -0.159994441314E-09 norm 1.54D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000006558144923 Eigenvalues at current iteration: Root 1 : -126.439248054620500 Change is -0.000000000665594 DEMax= 6.66D-10 State 1 2nd order lowering -0.143786045041E-09 norm 1.45D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000004606219583 Eigenvalues at current iteration: Root 1 : -126.439248055049100 Change is -0.000000000428628 DEMax= 4.29D-10 State 1 2nd order lowering -0.892502383169E-10 norm 1.15D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000003210037034 Eigenvalues at current iteration: Root 1 : -126.439248055325600 Change is -0.000000000276472 DEMax= 2.76D-10 State 1 2nd order lowering -0.469060168147E-10 norm 8.49D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000001937294094 Eigenvalues at current iteration: Root 1 : -126.439248055480300 Change is -0.000000000154699 DEMax= 1.55D-10 State 1 2nd order lowering -0.365984720311E-10 norm 7.37D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000001780503651 Eigenvalues at current iteration: Root 1 : -126.439248055606900 Change is -0.000000000126647 DEMax= 1.27D-10 State 1 2nd order lowering -0.256289290624E-10 norm 6.11D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000001259731031 Eigenvalues at current iteration: Root 1 : -126.439248055680100 Change is -0.000000000073143 DEMax= 7.31D-11 State 1 2nd order lowering -0.139106464803E-10 norm 4.62D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000001091087936 Eigenvalues at current iteration: Root 1 : -126.439248055729400 Change is -0.000000000049326 DEMax= 4.93D-11 State 1 2nd order lowering -0.115675769791E-10 norm 4.17D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000001164604598 Eigenvalues at current iteration: Root 1 : -126.439248055772500 Change is -0.000000000043130 DEMax= 4.31D-11 State 1 2nd order lowering -0.963239288715E-11 norm 3.79D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000001046903174 Eigenvalues at current iteration: Root 1 : -126.439248055805600 Change is -0.000000000033069 DEMax= 3.31D-11 State 1 2nd order lowering -0.732379357798E-11 norm 3.30D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439248055830600 Change is -0.000000000025054 DEMax= 2.51D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4392480558 Full Convergence on CI vector ITN= 22 MaxIt=*** E= -126.4392480558 DE=-6.81D-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 -126.4392481 ( 1)-0.8259402 ( 435) 0.3222678 ( 443) 0.1531093 ( 467)-0.1531093 ( 45) 0.1479164 ( 10) 0.1479164 ( 415) 0.1451469 ( 410)-0.1451469 ( 40)-0.1146838 ( 1275)-0.0806914 ( 666)-0.0806914 ( 48)-0.0783251 ( 1261) 0.0625759 ( 496) 0.0465137 ( 465) 0.0465137 ( 3832) 0.0447002 ( 3837)-0.0447002 ( 3) 0.0424942 ( 36) 0.0424942 ( 1244) 0.0424115 ( 649)-0.0424115 ( 190)-0.0414199 ( 1310) 0.0402714 ( 172) 0.0363587 ( 1499) 0.0344073 ( 795)-0.0344073 ( 3916) 0.0314604 ( 2145) 0.0281042 ( 3666)-0.0271102 ( 3746) 0.0271102 ( 2109)-0.0223046 ( 3620) 0.0222271 ( 3606)-0.0222271 ( 1257)-0.0215977 ( 662) 0.0215977 ( 10189) 0.0205060 ( 10203)-0.0205060 ( 37)-0.0191314 ( 7) 0.0191314 ( 4951) 0.0175900 ( 6217)-0.0175900 ( 10154)-0.0175207 ( 3577)-0.0174553 ( 3582) 0.0174553 ( 2130)-0.0161079 ( 2116) 0.0161079 ( 407)-0.0143394 ( 6235) 0.0141453 ( 4969)-0.0141453 ( 9878)-0.0136221 ( 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 : -126.439279948638900 DEMax= 0.00D+00 State 1 2nd order lowering -0.877314135654E-06 norm 1.27D-04 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000174747545998 Eigenvalues at current iteration: Root 1 : -126.439285619706500 Change is -0.000005671067541 DEMax= 5.67D-06 State 1 2nd order lowering -0.825266674082E-06 norm 1.12D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000116218430399 Eigenvalues at current iteration: Root 1 : -126.439288228505000 Change is -0.000002608798511 DEMax= 2.61D-06 State 1 2nd order lowering -0.165880855095E-06 norm 5.10D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000029526797623 Eigenvalues at current iteration: Root 1 : -126.439288679055000 Change is -0.000000450550019 DEMax= 4.51D-07 State 1 2nd order lowering -0.191555707562E-07 norm 1.85D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000027137394359 Eigenvalues at current iteration: Root 1 : -126.439288795977300 Change is -0.000000116922280 DEMax= 1.17D-07 State 1 2nd order lowering -0.207616620164E-07 norm 1.75D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000019184107435 Eigenvalues at current iteration: Root 1 : -126.439288855769100 Change is -0.000000059791788 DEMax= 5.98D-08 State 1 2nd order lowering -0.828659300069E-08 norm 1.09D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000007513186777 Eigenvalues at current iteration: Root 1 : -126.439288873976900 Change is -0.000000018207828 DEMax= 1.82D-08 State 1 2nd order lowering -0.391066097370E-08 norm 7.62D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000009020068149 Eigenvalues at current iteration: Root 1 : -126.439288886424300 Change is -0.000000012447430 DEMax= 1.24D-08 State 1 2nd order lowering -0.241052553188E-08 norm 6.23D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000014407406395 Eigenvalues at current iteration: Root 1 : -126.439288898225400 Change is -0.000000011801063 DEMax= 1.18D-08 State 1 2nd order lowering -0.211580652553E-08 norm 5.58D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000010033860312 Eigenvalues at current iteration: Root 1 : -126.439288904193900 Change is -0.000000005968545 DEMax= 5.97D-09 State 1 2nd order lowering -0.108726515019E-08 norm 3.99D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000007345164162 Eigenvalues at current iteration: Root 1 : -126.439288907200300 Change is -0.000000003006335 DEMax= 3.01D-09 State 1 2nd order lowering -0.778786397773E-09 norm 3.48D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000013797031995 Eigenvalues at current iteration: Root 1 : -126.439288911285900 Change is -0.000000004085592 DEMax= 4.09D-09 State 1 2nd order lowering -0.761186887807E-09 norm 3.31D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000008027072882 Eigenvalues at current iteration: Root 1 : -126.439288913250600 Change is -0.000000001964736 DEMax= 1.96D-09 State 1 2nd order lowering -0.332063109345E-09 norm 2.24D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000005371304518 Eigenvalues at current iteration: Root 1 : -126.439288914249500 Change is -0.000000000998938 DEMax= 9.99D-10 State 1 2nd order lowering -0.232140473227E-09 norm 1.87D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000005851573908 Eigenvalues at current iteration: Root 1 : -126.439288915097500 Change is -0.000000000847947 DEMax= 8.48D-10 State 1 2nd order lowering -0.207313297366E-09 norm 1.76D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000006225678912 Eigenvalues at current iteration: Root 1 : -126.439288915855200 Change is -0.000000000757723 DEMax= 7.58D-10 State 1 2nd order lowering -0.119602185030E-09 norm 1.33D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000003135134171 Eigenvalues at current iteration: Root 1 : -126.439288916175700 Change is -0.000000000320497 DEMax= 3.20D-10 State 1 2nd order lowering -0.793965286886E-10 norm 1.11D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000004404615790 Eigenvalues at current iteration: Root 1 : -126.439288916554900 Change is -0.000000000379217 DEMax= 3.79D-10 State 1 2nd order lowering -0.919017955223E-10 norm 1.14D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000003345496783 Eigenvalues at current iteration: Root 1 : -126.439288916820500 Change is -0.000000000265572 DEMax= 2.66D-10 State 1 2nd order lowering -0.536887907481E-10 norm 8.97D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000002364160844 Eigenvalues at current iteration: Root 1 : -126.439288916995800 Change is -0.000000000175334 DEMax= 1.75D-10 State 1 2nd order lowering -0.289120982406E-10 norm 6.66D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000001569541310 Eigenvalues at current iteration: Root 1 : -126.439288917089600 Change is -0.000000000093763 DEMax= 9.38D-11 State 1 2nd order lowering -0.194009212480E-10 norm 5.46D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000001633161921 Eigenvalues at current iteration: Root 1 : -126.439288917164700 Change is -0.000000000075119 DEMax= 7.51D-11 State 1 2nd order lowering -0.145943500043E-10 norm 4.63D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000001174129962 Eigenvalues at current iteration: Root 1 : -126.439288917207600 Change is -0.000000000042931 DEMax= 4.29D-11 State 1 2nd order lowering -0.787726787920E-11 norm 3.47D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439288917234300 Change is -0.000000000026617 DEMax= 2.66D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4392889172 Full Convergence on CI vector ITN= 23 MaxIt=*** E= -126.4392889172 DE=-4.09D-05 Acc= 1.00D-10 Lan= 24 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4392889 ( 1) 0.8258919 ( 435)-0.3221008 ( 443)-0.1531615 ( 467) 0.1531615 ( 10)-0.1480215 ( 45)-0.1480215 ( 410) 0.1452108 ( 415)-0.1452108 ( 40) 0.1147985 ( 666) 0.0806789 ( 1275) 0.0806789 ( 48) 0.0783654 ( 1261)-0.0625937 ( 465)-0.0464931 ( 496)-0.0464931 ( 3837) 0.0447128 ( 3832)-0.0447128 ( 3)-0.0424836 ( 36)-0.0424836 ( 649) 0.0424258 ( 1244)-0.0424258 ( 190) 0.0414266 ( 1310)-0.0402367 ( 172)-0.0364331 ( 795) 0.0343998 ( 1499)-0.0343998 ( 3916)-0.0314386 ( 2145)-0.0280487 ( 3666) 0.0271168 ( 3746)-0.0271168 ( 2109) 0.0223570 ( 3606) 0.0222166 ( 3620)-0.0222166 ( 1257) 0.0216322 ( 662)-0.0216322 ( 10203) 0.0204997 ( 10189)-0.0204997 ( 7)-0.0191474 ( 37) 0.0191474 ( 6217) 0.0175960 ( 4951)-0.0175960 ( 10154) 0.0175172 ( 3577) 0.0174971 ( 3582)-0.0174971 ( 2116)-0.0161461 ( 2130) 0.0161461 ( 407) 0.0144753 ( 6235)-0.0141543 ( 4969) 0.0141543 ( 9878) 0.0136211 ( 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 : -126.439307868678400 DEMax= 0.00D+00 State 1 2nd order lowering -0.518694381077E-06 norm 9.78D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000137349529594 Eigenvalues at current iteration: Root 1 : -126.439311234386300 Change is -0.000003365707897 DEMax= 3.37D-06 State 1 2nd order lowering -0.489882647417E-06 norm 8.65D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000090990442574 Eigenvalues at current iteration: Root 1 : -126.439312781559900 Change is -0.000001547173611 DEMax= 1.55D-06 State 1 2nd order lowering -0.981521828268E-07 norm 3.92D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000022892414213 Eigenvalues at current iteration: Root 1 : -126.439313048008300 Change is -0.000000266448382 DEMax= 2.66D-07 State 1 2nd order lowering -0.114036648493E-07 norm 1.43D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000020764267434 Eigenvalues at current iteration: Root 1 : -126.439313116576800 Change is -0.000000068568525 DEMax= 6.86D-08 State 1 2nd order lowering -0.132981326187E-07 norm 1.38D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000014627746822 Eigenvalues at current iteration: Root 1 : -126.439313152105200 Change is -0.000000035528402 DEMax= 3.55D-08 State 1 2nd order lowering -0.560426601985E-08 norm 8.85D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000006428607249 Eigenvalues at current iteration: Root 1 : -126.439313164395900 Change is -0.000000012290670 DEMax= 1.23D-08 State 1 2nd order lowering -0.221132903114E-08 norm 5.84D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000006383543525 Eigenvalues at current iteration: Root 1 : -126.439313172179100 Change is -0.000000007783214 DEMax= 7.78D-09 State 1 2nd order lowering -0.140292562355E-08 norm 4.77D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000009743163940 Eigenvalues at current iteration: Root 1 : -126.439313179152200 Change is -0.000000006973067 DEMax= 6.97D-09 State 1 2nd order lowering -0.124636031504E-08 norm 4.27D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000006619752760 Eigenvalues at current iteration: Root 1 : -126.439313182588300 Change is -0.000000003436114 DEMax= 3.44D-09 State 1 2nd order lowering -0.638098742334E-09 norm 3.05D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000004968072166 Eigenvalues at current iteration: Root 1 : -126.439313184356400 Change is -0.000000001768086 DEMax= 1.77D-09 State 1 2nd order lowering -0.446844015522E-09 norm 2.64D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000009110669839 Eigenvalues at current iteration: Root 1 : -126.439313186682700 Change is -0.000000002326303 DEMax= 2.33D-09 State 1 2nd order lowering -0.445670545235E-09 norm 2.52D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000005379497046 Eigenvalues at current iteration: Root 1 : -126.439313187817500 Change is -0.000000001134808 DEMax= 1.13D-09 State 1 2nd order lowering -0.191902763773E-09 norm 1.70D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000003659172193 Eigenvalues at current iteration: Root 1 : -126.439313188402600 Change is -0.000000000585132 DEMax= 5.85D-10 State 1 2nd order lowering -0.127160986918E-09 norm 1.39D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000003852663350 Eigenvalues at current iteration: Root 1 : -126.439313188877500 Change is -0.000000000474898 DEMax= 4.75D-10 State 1 2nd order lowering -0.118967405244E-09 norm 1.32D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000004019136462 Eigenvalues at current iteration: Root 1 : -126.439313189295400 Change is -0.000000000417913 DEMax= 4.18D-10 State 1 2nd order lowering -0.726062579190E-10 norm 1.03D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000002141236215 Eigenvalues at current iteration: Root 1 : -126.439313189485600 Change is -0.000000000190127 DEMax= 1.90D-10 State 1 2nd order lowering -0.431026571868E-10 norm 8.26D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000002887730870 Eigenvalues at current iteration: Root 1 : -126.439313189702500 Change is -0.000000000216971 DEMax= 2.17D-10 State 1 2nd order lowering -0.493857560160E-10 norm 8.43D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000002058725540 Eigenvalues at current iteration: Root 1 : -126.439313189846900 Change is -0.000000000144325 DEMax= 1.44D-10 State 1 2nd order lowering -0.316941202991E-10 norm 6.83D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001702608318 Eigenvalues at current iteration: Root 1 : -126.439313189946600 Change is -0.000000000099703 DEMax= 9.97D-11 State 1 2nd order lowering -0.157946935133E-10 norm 4.93D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000001159812441 Eigenvalues at current iteration: Root 1 : -126.439313189997700 Change is -0.000000000051159 DEMax= 5.12D-11 State 1 2nd order lowering -0.104571718028E-10 norm 4.01D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000001191313767 Eigenvalues at current iteration: Root 1 : -126.439313190037100 Change is -0.000000000039392 DEMax= 3.94D-11 State 1 2nd order lowering -0.901386341677E-11 norm 3.56D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439313190061400 Change is -0.000000000024244 DEMax= 2.42D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393131901 Full Convergence on CI vector ITN= 24 MaxIt=*** E= -126.4393131901 DE=-2.43D-05 Acc= 1.00D-10 Lan= 23 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393132 ( 1)-0.8258463 ( 435) 0.3219897 ( 467)-0.1532065 ( 443) 0.1532065 ( 10) 0.1481024 ( 45) 0.1481024 ( 415) 0.1452610 ( 410)-0.1452610 ( 40)-0.1148876 ( 666)-0.0806714 ( 1275)-0.0806714 ( 48)-0.0783963 ( 1261) 0.0626106 ( 465) 0.0464783 ( 496) 0.0464783 ( 3837)-0.0447210 ( 3832) 0.0447210 ( 3) 0.0424669 ( 36) 0.0424669 ( 649)-0.0424349 ( 1244) 0.0424349 ( 190)-0.0414289 ( 1310) 0.0402107 ( 172) 0.0364914 ( 1499) 0.0343929 ( 795)-0.0343929 ( 3916) 0.0314221 ( 2145) 0.0280027 ( 3746) 0.0271206 ( 3666)-0.0271206 ( 2109)-0.0223999 ( 3620) 0.0222088 ( 3606)-0.0222088 ( 1257)-0.0216589 ( 662) 0.0216589 ( 10203)-0.0204957 ( 10189) 0.0204957 ( 37)-0.0191651 ( 7) 0.0191651 ( 6217)-0.0176004 ( 4951) 0.0176004 ( 3577)-0.0175218 ( 3582) 0.0175218 ( 10154)-0.0175142 ( 2116) 0.0161781 ( 2130)-0.0161781 ( 407)-0.0145734 ( 4969)-0.0141606 ( 6235) 0.0141606 ( 10013) 0.0136197 ( 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 : -126.439324377677900 DEMax= 0.00D+00 State 1 2nd order lowering -0.305226032312E-06 norm 7.50D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000107241583396 Eigenvalues at current iteration: Root 1 : -126.439326365300800 Change is -0.000001987622923 DEMax= 1.99D-06 State 1 2nd order lowering -0.289350955982E-06 norm 6.65D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000070756529698 Eigenvalues at current iteration: Root 1 : -126.439327277927300 Change is -0.000000912626504 DEMax= 9.13D-07 State 1 2nd order lowering -0.577698528695E-07 norm 3.01D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000017642301423 Eigenvalues at current iteration: Root 1 : -126.439327434688400 Change is -0.000000156761047 DEMax= 1.57D-07 State 1 2nd order lowering -0.676560466161E-08 norm 1.10D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000015736938601 Eigenvalues at current iteration: Root 1 : -126.439327474514100 Change is -0.000000039825721 DEMax= 3.98D-08 State 1 2nd order lowering -0.847570164884E-08 norm 1.09D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000011217470223 Eigenvalues at current iteration: Root 1 : -126.439327495700100 Change is -0.000000021186068 DEMax= 2.12D-08 State 1 2nd order lowering -0.363595034025E-08 norm 7.12D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000005356147881 Eigenvalues at current iteration: Root 1 : -126.439327503706800 Change is -0.000000008006651 DEMax= 8.01D-09 State 1 2nd order lowering -0.130350337939E-08 norm 4.52D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000004775711566 Eigenvalues at current iteration: Root 1 : -126.439327508394600 Change is -0.000000004687834 DEMax= 4.69D-09 State 1 2nd order lowering -0.852946468760E-09 norm 3.70D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000006000736590 Eigenvalues at current iteration: Root 1 : -126.439327512259200 Change is -0.000000003864571 DEMax= 3.86D-09 State 1 2nd order lowering -0.853732153046E-09 norm 3.45D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000004591828470 Eigenvalues at current iteration: Root 1 : -126.439327514464500 Change is -0.000000002205311 DEMax= 2.21D-09 State 1 2nd order lowering -0.391319318216E-09 norm 2.41D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000003531052837 Eigenvalues at current iteration: Root 1 : -126.439327515616900 Change is -0.000000001152372 DEMax= 1.15D-09 State 1 2nd order lowering -0.247709845004E-09 norm 1.99D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000005836445693 Eigenvalues at current iteration: Root 1 : -126.439327516939500 Change is -0.000000001322661 DEMax= 1.32D-09 State 1 2nd order lowering -0.286070409455E-09 norm 2.00D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000003814091288 Eigenvalues at current iteration: Root 1 : -126.439327517661300 Change is -0.000000000721712 DEMax= 7.22D-10 State 1 2nd order lowering -0.116946536998E-09 norm 1.33D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000002383346811 Eigenvalues at current iteration: Root 1 : -126.439327518005000 Change is -0.000000000343789 DEMax= 3.44D-10 State 1 2nd order lowering -0.748821349101E-10 norm 1.07D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000002506173775 Eigenvalues at current iteration: Root 1 : -126.439327518283400 Change is -0.000000000278348 DEMax= 2.78D-10 State 1 2nd order lowering -0.673897422712E-10 norm 1.01D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000002700733027 Eigenvalues at current iteration: Root 1 : -126.439327518535400 Change is -0.000000000252015 DEMax= 2.52D-10 State 1 2nd order lowering -0.463204562027E-10 norm 8.13D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001418488931 Eigenvalues at current iteration: Root 1 : -126.439327518651300 Change is -0.000000000115861 DEMax= 1.16D-10 State 1 2nd order lowering -0.248514763235E-10 norm 6.29D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001736445445 Eigenvalues at current iteration: Root 1 : -126.439327518773700 Change is -0.000000000122441 DEMax= 1.22D-10 State 1 2nd order lowering -0.309169374462E-10 norm 6.67D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001542993132 Eigenvalues at current iteration: Root 1 : -126.439327518871000 Change is -0.000000000097316 DEMax= 9.73D-11 State 1 2nd order lowering -0.183575902970E-10 norm 5.27D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001184643809 Eigenvalues at current iteration: Root 1 : -126.439327518931300 Change is -0.000000000060226 DEMax= 6.02D-11 State 1 2nd order lowering -0.104846087121E-10 norm 3.97D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439327518963000 Change is -0.000000000031747 DEMax= 3.17D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393275190 Full Convergence on CI vector ITN= 25 MaxIt=*** E= -126.4393275190 DE=-1.43D-05 Acc= 1.00D-10 Lan= 21 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393275 ( 1)-0.8258060 ( 435) 0.3219167 ( 443) 0.1532438 ( 467)-0.1532438 ( 45) 0.1481644 ( 10) 0.1481644 ( 410)-0.1452993 ( 415) 0.1452993 ( 40)-0.1149568 ( 1275)-0.0806669 ( 666)-0.0806669 ( 48)-0.0784195 ( 1261) 0.0626256 ( 465) 0.0464669 ( 496) 0.0464669 ( 3832) 0.0447264 ( 3837)-0.0447264 ( 36) 0.0424470 ( 3) 0.0424470 ( 1244) 0.0424406 ( 649)-0.0424406 ( 190)-0.0414293 ( 1310) 0.0401907 ( 172) 0.0365374 ( 1499) 0.0343869 ( 795)-0.0343869 ( 3916) 0.0314096 ( 2145) 0.0279659 ( 3666)-0.0271229 ( 3746) 0.0271229 ( 2109)-0.0224349 ( 3606)-0.0222033 ( 3620) 0.0222033 ( 662) 0.0216792 ( 1257)-0.0216792 ( 10189) 0.0204933 ( 10203)-0.0204933 ( 37)-0.0191839 ( 7) 0.0191839 ( 4951) 0.0176034 ( 6217)-0.0176034 ( 3577)-0.0175363 ( 3582) 0.0175363 ( 10154)-0.0175119 ( 2130)-0.0162038 ( 2116) 0.0162038 ( 407)-0.0146400 ( 6235) 0.0141651 ( 4969)-0.0141651 ( 10013) 0.0136183 ( 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 : -126.439334097969100 DEMax= 0.00D+00 State 1 2nd order lowering -0.179145282399E-06 norm 5.75D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000083347056506 Eigenvalues at current iteration: Root 1 : -126.439335267951500 Change is -0.000001169982369 DEMax= 1.17D-06 State 1 2nd order lowering -0.170317211921E-06 norm 5.10D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000054788767662 Eigenvalues at current iteration: Root 1 : -126.439335804470000 Change is -0.000000536518499 DEMax= 5.37D-07 State 1 2nd order lowering -0.339641159650E-07 norm 2.31D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000013491344963 Eigenvalues at current iteration: Root 1 : -126.439335896525200 Change is -0.000000092055160 DEMax= 9.21D-08 State 1 2nd order lowering -0.406242216003E-08 norm 8.49D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000011348158624 Eigenvalues at current iteration: Root 1 : -126.439335918705400 Change is -0.000000022180259 DEMax= 2.22D-08 State 1 2nd order lowering -0.561333748335E-08 norm 8.69D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000009139858478 Eigenvalues at current iteration: Root 1 : -126.439335932204500 Change is -0.000000013499104 DEMax= 1.35D-08 State 1 2nd order lowering -0.219116936144E-08 norm 5.61D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000004597123237 Eigenvalues at current iteration: Root 1 : -126.439335937511200 Change is -0.000000005306660 DEMax= 5.31D-09 State 1 2nd order lowering -0.749084113881E-09 norm 3.46D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000003654876796 Eigenvalues at current iteration: Root 1 : -126.439335940298300 Change is -0.000000002787104 DEMax= 2.79D-09 State 1 2nd order lowering -0.515775190512E-09 norm 2.86D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000004047608330 Eigenvalues at current iteration: Root 1 : -126.439335942468900 Change is -0.000000002170594 DEMax= 2.17D-09 State 1 2nd order lowering -0.539832324742E-09 norm 2.72D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000003214290055 Eigenvalues at current iteration: Root 1 : -126.439335943844100 Change is -0.000000001375213 DEMax= 1.38D-09 State 1 2nd order lowering -0.227410138685E-09 norm 1.86D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000002489158951 Eigenvalues at current iteration: Root 1 : -126.439335944559600 Change is -0.000000000715488 DEMax= 7.15D-10 State 1 2nd order lowering -0.151950239032E-09 norm 1.55D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000003582621805 Eigenvalues at current iteration: Root 1 : -126.439335945283500 Change is -0.000000000723929 DEMax= 7.24D-10 State 1 2nd order lowering -0.194372506181E-09 norm 1.61D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000002832590571 Eigenvalues at current iteration: Root 1 : -126.439335945770400 Change is -0.000000000486835 DEMax= 4.87D-10 State 1 2nd order lowering -0.692813866708E-10 norm 1.04D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001769541201 Eigenvalues at current iteration: Root 1 : -126.439335946002500 Change is -0.000000000232163 DEMax= 2.32D-10 State 1 2nd order lowering -0.436083733799E-10 norm 8.26D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001681606439 Eigenvalues at current iteration: Root 1 : -126.439335946174100 Change is -0.000000000171610 DEMax= 1.72D-10 State 1 2nd order lowering -0.446718778712E-10 norm 8.03D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001670716513 Eigenvalues at current iteration: Root 1 : -126.439335946322500 Change is -0.000000000148333 DEMax= 1.48D-10 State 1 2nd order lowering -0.306507549722E-10 norm 6.61D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001037328404 Eigenvalues at current iteration: Root 1 : -126.439335946404900 Change is -0.000000000082466 DEMax= 8.25D-11 State 1 2nd order lowering -0.152207133609E-10 norm 5.01D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001430087509 Eigenvalues at current iteration: Root 1 : -126.439335946495000 Change is -0.000000000090040 DEMax= 9.00D-11 State 1 2nd order lowering -0.194241064975E-10 norm 5.33D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001058886116 Eigenvalues at current iteration: Root 1 : -126.439335946553200 Change is -0.000000000058265 DEMax= 5.83D-11 State 1 2nd order lowering -0.138656815438E-10 norm 4.46D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439335946593700 Change is -0.000000000040458 DEMax= 4.05D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393359466 Full Convergence on CI vector ITN= 26 MaxIt=*** E= -126.4393359466 DE=-8.43D-06 Acc= 1.00D-10 Lan= 20 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393359 ( 1) 0.8257716 ( 435)-0.3218679 ( 443)-0.1532748 ( 467) 0.1532748 ( 10)-0.1482121 ( 45)-0.1482121 ( 415)-0.1453290 ( 410) 0.1453290 ( 40) 0.1150099 ( 666) 0.0806642 ( 1275) 0.0806642 ( 48) 0.0784375 ( 1261)-0.0626382 ( 465)-0.0464584 ( 496)-0.0464584 ( 3837) 0.0447300 ( 3832)-0.0447300 ( 649) 0.0424442 ( 1244)-0.0424442 ( 36)-0.0424261 ( 3)-0.0424261 ( 190) 0.0414287 ( 1310)-0.0401759 ( 172)-0.0365725 ( 795) 0.0343821 ( 1499)-0.0343821 ( 3916)-0.0314001 ( 2145)-0.0279365 ( 3746)-0.0271243 ( 3666) 0.0271243 ( 2109) 0.0224623 ( 3606) 0.0221994 ( 3620)-0.0221994 ( 1257) 0.0216948 ( 662)-0.0216948 ( 10203) 0.0204918 ( 10189)-0.0204918 ( 7)-0.0192009 ( 37) 0.0192009 ( 6217) 0.0176057 ( 4951)-0.0176057 ( 3582)-0.0175446 ( 3577) 0.0175446 ( 10154) 0.0175098 ( 2116)-0.0162241 ( 2130) 0.0162241 ( 407) 0.0146874 ( 4969) 0.0141684 ( 6235)-0.0141684 ( 9878) 0.0136169 ( 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 : -126.439339807053500 DEMax= 0.00D+00 State 1 2nd order lowering -0.104989479292E-06 norm 4.40D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000064453393711 Eigenvalues at current iteration: Root 1 : -126.439340494344600 Change is -0.000000687291077 DEMax= 6.87D-07 State 1 2nd order lowering -0.100078600205E-06 norm 3.91D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000042239981580 Eigenvalues at current iteration: Root 1 : -126.439340809176800 Change is -0.000000314832192 DEMax= 3.15D-07 State 1 2nd order lowering -0.199579306052E-07 norm 1.77D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000010273667868 Eigenvalues at current iteration: Root 1 : -126.439340863081400 Change is -0.000000053904628 DEMax= 5.39D-08 State 1 2nd order lowering -0.250752017666E-08 norm 6.61D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000007375739418 Eigenvalues at current iteration: Root 1 : -126.439340874479700 Change is -0.000000011398257 DEMax= 1.14D-08 State 1 2nd order lowering -0.379777462920E-08 norm 7.00D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000007988585885 Eigenvalues at current iteration: Root 1 : -126.439340883808400 Change is -0.000000009328787 DEMax= 9.33D-09 State 1 2nd order lowering -0.133700757491E-08 norm 4.46D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000003949932687 Eigenvalues at current iteration: Root 1 : -126.439340887351900 Change is -0.000000003543491 DEMax= 3.54D-09 State 1 2nd order lowering -0.445060696744E-09 norm 2.68D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000002762231894 Eigenvalues at current iteration: Root 1 : -126.439340889008700 Change is -0.000000001656758 DEMax= 1.66D-09 State 1 2nd order lowering -0.316244313458E-09 norm 2.22D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000002872188637 Eigenvalues at current iteration: Root 1 : -126.439340890223100 Change is -0.000000001214431 DEMax= 1.21D-09 State 1 2nd order lowering -0.332092289298E-09 norm 2.13D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002471448096 Eigenvalues at current iteration: Root 1 : -126.439340891118200 Change is -0.000000000895113 DEMax= 8.95D-10 State 1 2nd order lowering -0.139444604284E-09 norm 1.47D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001721796334 Eigenvalues at current iteration: Root 1 : -126.439340891568900 Change is -0.000000000450626 DEMax= 4.51D-10 State 1 2nd order lowering -0.869935805288E-10 norm 1.19D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002482901742 Eigenvalues at current iteration: Root 1 : -126.439340892019700 Change is -0.000000000450839 DEMax= 4.51D-10 State 1 2nd order lowering -0.110813297195E-09 norm 1.23D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001829251003 Eigenvalues at current iteration: Root 1 : -126.439340892302200 Change is -0.000000000282526 DEMax= 2.83D-10 State 1 2nd order lowering -0.462128572209E-10 norm 8.35D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001149859092 Eigenvalues at current iteration: Root 1 : -126.439340892438800 Change is -0.000000000136538 DEMax= 1.37D-10 State 1 2nd order lowering -0.286825086307E-10 norm 6.64D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001222703716 Eigenvalues at current iteration: Root 1 : -126.439340892547400 Change is -0.000000000108656 DEMax= 1.09D-10 State 1 2nd order lowering -0.261799193542E-10 norm 6.27D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001357732973 Eigenvalues at current iteration: Root 1 : -126.439340892645900 Change is -0.000000000098453 DEMax= 9.85D-11 State 1 2nd order lowering -0.209634443644E-10 norm 5.45D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439340892701600 Change is -0.000000000055707 DEMax= 5.57D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393408927 Full Convergence on CI vector ITN= 27 MaxIt=*** E= -126.4393408927 DE=-4.95D-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 -126.4393409 ( 1)-0.8257436 ( 435) 0.3218371 ( 443) 0.1532975 ( 467)-0.1532975 ( 10) 0.1482485 ( 45) 0.1482485 ( 415) 0.1453507 ( 410)-0.1453507 ( 40)-0.1150513 ( 666)-0.0806628 ( 1275)-0.0806628 ( 48)-0.0784502 ( 1261) 0.0626492 ( 465) 0.0464518 ( 496) 0.0464518 ( 3832) 0.0447322 ( 3837)-0.0447322 ( 649)-0.0424464 ( 1244) 0.0424464 ( 3) 0.0424093 ( 36) 0.0424093 ( 190)-0.0414276 ( 1310) 0.0401642 ( 172) 0.0366012 ( 795)-0.0343776 ( 1499) 0.0343776 ( 3916) 0.0313931 ( 2145) 0.0279131 ( 3746) 0.0271249 ( 3666)-0.0271249 ( 2109)-0.0224849 ( 3620) 0.0221965 ( 3606)-0.0221965 ( 1257)-0.0217068 ( 662) 0.0217068 ( 10203)-0.0204909 ( 10189) 0.0204909 ( 37)-0.0192170 ( 7) 0.0192170 ( 4951) 0.0176072 ( 6217)-0.0176072 ( 3577)-0.0175494 ( 3582) 0.0175494 ( 10154)-0.0175080 ( 2116) 0.0162409 ( 2130)-0.0162409 ( 407)-0.0147185 ( 4969)-0.0141709 ( 6235) 0.0141709 ( 10013) 0.0136158 ( 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 : -126.439343154816100 DEMax= 0.00D+00 State 1 2nd order lowering -0.614741458299E-07 norm 3.37D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000049406755968 Eigenvalues at current iteration: Root 1 : -126.439343558066700 Change is -0.000000403250652 DEMax= 4.03D-07 State 1 2nd order lowering -0.587315136797E-07 norm 2.99D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000032301052360 Eigenvalues at current iteration: Root 1 : -126.439343742578900 Change is -0.000000184512174 DEMax= 1.85D-07 State 1 2nd order lowering -0.117240726680E-07 norm 1.35D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000007803009377 Eigenvalues at current iteration: Root 1 : -126.439343774107700 Change is -0.000000031528756 DEMax= 3.15D-08 State 1 2nd order lowering -0.154350935752E-08 norm 5.13D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000005051593027 Eigenvalues at current iteration: Root 1 : -126.439343780254000 Change is -0.000000006146365 DEMax= 6.15D-09 State 1 2nd order lowering -0.224893531937E-08 norm 5.40D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000006811662115 Eigenvalues at current iteration: Root 1 : -126.439343786383800 Change is -0.000000006129795 DEMax= 6.13D-09 State 1 2nd order lowering -0.782294698471E-09 norm 3.44D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000003061911668 Eigenvalues at current iteration: Root 1 : -126.439343788490000 Change is -0.000000002106162 DEMax= 2.11D-09 State 1 2nd order lowering -0.278788950095E-09 norm 2.10D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001922990146 Eigenvalues at current iteration: Root 1 : -126.439343789423700 Change is -0.000000000933724 DEMax= 9.34D-10 State 1 2nd order lowering -0.203639867233E-09 norm 1.75D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000002108584299 Eigenvalues at current iteration: Root 1 : -126.439343790153000 Change is -0.000000000729315 DEMax= 7.29D-10 State 1 2nd order lowering -0.199030382661E-09 norm 1.68D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002209512144 Eigenvalues at current iteration: Root 1 : -126.439343790800900 Change is -0.000000000647887 DEMax= 6.48D-10 State 1 2nd order lowering -0.904086821313E-10 norm 1.18D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001329029026 Eigenvalues at current iteration: Root 1 : -126.439343791077400 Change is -0.000000000276486 DEMax= 2.76D-10 State 1 2nd order lowering -0.637432503084E-10 norm 9.88D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001776115885 Eigenvalues at current iteration: Root 1 : -126.439343791336300 Change is -0.000000000258922 DEMax= 2.59D-10 State 1 2nd order lowering -0.789107652919E-10 norm 1.05D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000002128299424 Eigenvalues at current iteration: Root 1 : -126.439343791595300 Change is -0.000000000258964 DEMax= 2.59D-10 State 1 2nd order lowering -0.320997089706E-10 norm 7.10D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001087291136 Eigenvalues at current iteration: Root 1 : -126.439343791697100 Change is -0.000000000101821 DEMax= 1.02D-10 State 1 2nd order lowering -0.200916629493E-10 norm 5.59D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001105518323 Eigenvalues at current iteration: Root 1 : -126.439343791774600 Change is -0.000000000077478 DEMax= 7.75D-11 State 1 2nd order lowering -0.206786370627E-10 norm 5.50D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001365710458 Eigenvalues at current iteration: Root 1 : -126.439343791849100 Change is -0.000000000074522 DEMax= 7.45D-11 State 1 2nd order lowering -0.173973191108E-10 norm 4.96D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001082116332 Eigenvalues at current iteration: Root 1 : -126.439343791896900 Change is -0.000000000047763 DEMax= 4.78D-11 State 1 2nd order lowering -0.823635204834E-11 norm 3.68D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001306578882 Eigenvalues at current iteration: Root 1 : -126.439343791939000 Change is -0.000000000042093 DEMax= 4.21D-11 State 1 2nd order lowering -0.126388798477E-10 norm 4.21D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001482136965 Eigenvalues at current iteration: Root 1 : -126.439343791980200 Change is -0.000000000041240 DEMax= 4.12D-11 State 1 2nd order lowering -0.842854412730E-11 norm 3.55D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001159378591 Eigenvalues at current iteration: Root 1 : -126.439343792007800 Change is -0.000000000027626 DEMax= 2.76D-11 State 1 2nd order lowering -0.525612010246E-11 norm 2.83D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439343792025900 Change is -0.000000000018062 DEMax= 1.81D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393437920 Full Convergence on CI vector ITN= 28 MaxIt=*** E= -126.4393437920 DE=-2.90D-06 Acc= 1.00D-10 Lan= 21 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393438 ( 1) 0.8257198 ( 435)-0.3218136 ( 467) 0.1533211 ( 443)-0.1533211 ( 45)-0.1482770 ( 10)-0.1482770 ( 415)-0.1453692 ( 410) 0.1453692 ( 40) 0.1150815 ( 1275) 0.0806617 ( 666) 0.0806617 ( 48) 0.0784623 ( 1261)-0.0626567 ( 465)-0.0464470 ( 496)-0.0464470 ( 3832)-0.0447342 ( 3837) 0.0447342 ( 1244)-0.0424479 ( 649) 0.0424479 ( 36)-0.0423870 ( 3)-0.0423870 ( 190) 0.0414269 ( 1310)-0.0401569 ( 172)-0.0366193 ( 1499)-0.0343758 ( 795) 0.0343758 ( 3916)-0.0313875 ( 2145)-0.0278953 ( 3666) 0.0271254 ( 3746)-0.0271254 ( 2109) 0.0224999 ( 3620)-0.0221949 ( 3606) 0.0221949 ( 1257) 0.0217160 ( 662)-0.0217160 ( 10203) 0.0204905 ( 10189)-0.0204905 ( 37) 0.0192278 ( 7)-0.0192278 ( 4951)-0.0176087 ( 6217) 0.0176087 ( 3582)-0.0175519 ( 3577) 0.0175519 ( 10154) 0.0175069 ( 2130) 0.0162519 ( 2116)-0.0162519 ( 407) 0.0147463 ( 6235)-0.0141727 ( 4969) 0.0141727 ( 10013)-0.0136148 ( 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 : -126.439345117207300 DEMax= 0.00D+00 State 1 2nd order lowering -0.359806727217E-07 norm 2.58D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000038237866883 Eigenvalues at current iteration: Root 1 : -126.439345353579400 Change is -0.000000236372088 DEMax= 2.36D-07 State 1 2nd order lowering -0.344075270187E-07 norm 2.29D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000024955358367 Eigenvalues at current iteration: Root 1 : -126.439345461677900 Change is -0.000000108098561 DEMax= 1.08D-07 State 1 2nd order lowering -0.682939597172E-08 norm 1.03D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000006050699222 Eigenvalues at current iteration: Root 1 : -126.439345480204700 Change is -0.000000018526720 DEMax= 1.85D-08 State 1 2nd order lowering -0.824616084865E-09 norm 3.83D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000005203760710 Eigenvalues at current iteration: Root 1 : -126.439345484759000 Change is -0.000000004554323 DEMax= 4.55D-09 State 1 2nd order lowering -0.113869641703E-08 norm 3.93D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000004226676842 Eigenvalues at current iteration: Root 1 : -126.439345487559900 Change is -0.000000002800945 DEMax= 2.80D-09 State 1 2nd order lowering -0.429801838960E-09 norm 2.49D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000002017268680 Eigenvalues at current iteration: Root 1 : -126.439345488606100 Change is -0.000000001046217 DEMax= 1.05D-09 State 1 2nd order lowering -0.154623480115E-09 norm 1.56D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001591750457 Eigenvalues at current iteration: Root 1 : -126.439345489158200 Change is -0.000000000552049 DEMax= 5.52D-10 State 1 2nd order lowering -0.108771333248E-09 norm 1.30D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001722038434 Eigenvalues at current iteration: Root 1 : -126.439345489581600 Change is -0.000000000423412 DEMax= 4.23D-10 State 1 2nd order lowering -0.110615893821E-09 norm 1.23D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001385425505 Eigenvalues at current iteration: Root 1 : -126.439345489873000 Change is -0.000000000291408 DEMax= 2.91D-10 State 1 2nd order lowering -0.459178298129E-10 norm 8.38D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439345490016300 Change is -0.000000000143316 DEMax= 1.43D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393454900 Full Convergence on CI vector ITN= 29 MaxIt=*** E= -126.4393454900 DE=-1.70D-06 Acc= 1.00D-10 Lan= 11 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393455 ( 1)-0.8257038 ( 435) 0.3218045 ( 467)-0.1533292 ( 443) 0.1533292 ( 45) 0.1482957 ( 10) 0.1482957 ( 415) 0.1453794 ( 410)-0.1453794 ( 40)-0.1151043 ( 1275)-0.0806623 ( 666)-0.0806623 ( 48)-0.0784671 ( 1261) 0.0626638 ( 496) 0.0464436 ( 465) 0.0464436 ( 3832) 0.0447357 ( 3837)-0.0447357 ( 649)-0.0424479 ( 1244) 0.0424479 ( 36) 0.0423800 ( 3) 0.0423800 ( 190)-0.0414241 ( 1310) 0.0401512 ( 172) 0.0366373 ( 1499) 0.0343726 ( 795)-0.0343726 ( 3916) 0.0313834 ( 2145) 0.0278807 ( 3666)-0.0271255 ( 3746) 0.0271255 ( 2109)-0.0225126 ( 3606)-0.0221936 ( 3620) 0.0221936 ( 1257)-0.0217235 ( 662) 0.0217235 ( 10189) 0.0204906 ( 10203)-0.0204906 ( 37)-0.0192389 ( 7) 0.0192389 ( 4951) 0.0176101 ( 6217)-0.0176101 ( 3582) 0.0175536 ( 3577)-0.0175536 ( 10154)-0.0175055 ( 2116) 0.0162616 ( 2130)-0.0162616 ( 407)-0.0147577 ( 6235) 0.0141742 ( 4969)-0.0141742 ( 10013) 0.0136141 ( 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 : -126.439346264790500 DEMax= 0.00D+00 State 1 2nd order lowering -0.210959702784E-07 norm 1.97D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000029630013911 Eigenvalues at current iteration: Root 1 : -126.439346403255700 Change is -0.000000138465225 DEMax= 1.38D-07 State 1 2nd order lowering -0.203113100348E-07 norm 1.76D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000019289179467 Eigenvalues at current iteration: Root 1 : -126.439346466495700 Change is -0.000000063240051 DEMax= 6.32D-08 State 1 2nd order lowering -0.430035361307E-08 norm 8.12D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003797392664 Eigenvalues at current iteration: Root 1 : -126.439346477195800 Change is -0.000000010700106 DEMax= 1.07D-08 State 1 2nd order lowering -0.914211975708E-09 norm 3.63D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001703687954 Eigenvalues at current iteration: Root 1 : -126.439346479027600 Change is -0.000000001831751 DEMax= 1.83D-09 State 1 2nd order lowering -0.541866178939E-09 norm 2.88D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000005030392504 Eigenvalues at current iteration: Root 1 : -126.439346481906700 Change is -0.000000002879148 DEMax= 2.88D-09 State 1 2nd order lowering -0.380652795920E-09 norm 2.37D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000002050295548 Eigenvalues at current iteration: Root 1 : -126.439346482851400 Change is -0.000000000944667 DEMax= 9.45D-10 State 1 2nd order lowering -0.151024862050E-09 norm 1.51D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001278388944 Eigenvalues at current iteration: Root 1 : -126.439346483285600 Change is -0.000000000434156 DEMax= 4.34D-10 State 1 2nd order lowering -0.943475878125E-10 norm 1.20D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001522373127 Eigenvalues at current iteration: Root 1 : -126.439346483656900 Change is -0.000000000371386 DEMax= 3.71D-10 State 1 2nd order lowering -0.945424730100E-10 norm 1.18D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001827746529 Eigenvalues at current iteration: Root 1 : -126.439346484007100 Change is -0.000000000350141 DEMax= 3.50D-10 State 1 2nd order lowering -0.655276933356E-10 norm 9.78D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001247084852 Eigenvalues at current iteration: Root 1 : -126.439346484187000 Change is -0.000000000179909 DEMax= 1.80D-10 State 1 2nd order lowering -0.303924109727E-10 norm 7.01D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001370161088 Eigenvalues at current iteration: Root 1 : -126.439346484323100 Change is -0.000000000136083 DEMax= 1.36D-10 State 1 2nd order lowering -0.368252279524E-10 norm 7.36D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001699468716 Eigenvalues at current iteration: Root 1 : -126.439346484462700 Change is -0.000000000139579 DEMax= 1.40D-10 State 1 2nd order lowering -0.239415374353E-10 norm 5.80D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439346484517400 Change is -0.000000000054726 DEMax= 5.47D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393464845 Full Convergence on CI vector ITN= 30 MaxIt=*** E= -126.4393464845 DE=-9.95D-07 Acc= 1.00D-10 Lan= 14 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393465 ( 1) 0.8256886 ( 435)-0.3217904 ( 467) 0.1533441 ( 443)-0.1533441 ( 10)-0.1483140 ( 45)-0.1483140 ( 410) 0.1453906 ( 415)-0.1453906 ( 40) 0.1151247 ( 666) 0.0806610 ( 1275) 0.0806610 ( 48) 0.0784741 ( 1261)-0.0626693 ( 496)-0.0464401 ( 465)-0.0464401 ( 3832)-0.0447359 ( 3837) 0.0447359 ( 649) 0.0424492 ( 1244)-0.0424492 ( 36)-0.0423674 ( 3)-0.0423674 ( 190) 0.0414245 ( 1310)-0.0401446 ( 172)-0.0366507 ( 1499)-0.0343703 ( 795) 0.0343703 ( 3916)-0.0313806 ( 2145)-0.0278698 ( 3746)-0.0271257 ( 3666) 0.0271257 ( 2109) 0.0225247 ( 3606) 0.0221922 ( 3620)-0.0221922 ( 1257) 0.0217283 ( 662)-0.0217283 ( 10203) 0.0204900 ( 10189)-0.0204900 ( 7)-0.0192480 ( 37) 0.0192480 ( 6217) 0.0176102 ( 4951)-0.0176102 ( 3577) 0.0175543 ( 3582)-0.0175543 ( 10154) 0.0175047 ( 2116)-0.0162699 ( 2130) 0.0162699 ( 407) 0.0147719 ( 4969) 0.0141751 ( 6235)-0.0141751 ( 10013)-0.0136133 ( 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 : -126.439346938564500 DEMax= 0.00D+00 State 1 2nd order lowering -0.123352394165E-07 norm 1.51D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000022410879928 Eigenvalues at current iteration: Root 1 : -126.439347019560000 Change is -0.000000080995534 DEMax= 8.10D-08 State 1 2nd order lowering -0.118699955071E-07 norm 1.34D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000014589089879 Eigenvalues at current iteration: Root 1 : -126.439347056580800 Change is -0.000000037020783 DEMax= 3.70D-08 State 1 2nd order lowering -0.248221300097E-08 norm 6.17D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002901912731 Eigenvalues at current iteration: Root 1 : -126.439347062789300 Change is -0.000000006208481 DEMax= 6.21D-09 State 1 2nd order lowering -0.530974045979E-09 norm 2.76D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001314160985 Eigenvalues at current iteration: Root 1 : -126.439347063829000 Change is -0.000000001039695 DEMax= 1.04D-09 State 1 2nd order lowering -0.316427059823E-09 norm 2.20D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000004040605338 Eigenvalues at current iteration: Root 1 : -126.439347065531100 Change is -0.000000001702077 DEMax= 1.70D-09 State 1 2nd order lowering -0.157500257979E-09 norm 1.56D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001363956634 Eigenvalues at current iteration: Root 1 : -126.439347065961800 Change is -0.000000000430745 DEMax= 4.31D-10 State 1 2nd order lowering -0.714829159546E-10 norm 1.04D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347066168400 Change is -0.000000000206626 DEMax= 2.07D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393470662 Full Convergence on CI vector ITN= 31 MaxIt=*** E= -126.4393470662 DE=-5.82D-07 Acc= 1.00D-10 Lan= 8 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393471 ( 1)-0.8256808 ( 435) 0.3217859 ( 467)-0.1533485 ( 443) 0.1533485 ( 10) 0.1483225 ( 45) 0.1483225 ( 410)-0.1453956 ( 415) 0.1453956 ( 40)-0.1151348 ( 1275)-0.0806612 ( 666)-0.0806612 ( 48)-0.0784765 ( 1261) 0.0626720 ( 496) 0.0464387 ( 465) 0.0464387 ( 3832) 0.0447379 ( 3837)-0.0447379 ( 649)-0.0424486 ( 1244) 0.0424486 ( 36) 0.0423627 ( 3) 0.0423627 ( 190)-0.0414226 ( 1310) 0.0401427 ( 172) 0.0366583 ( 1499) 0.0343693 ( 795)-0.0343693 ( 3916) 0.0313782 ( 2145) 0.0278628 ( 3746) 0.0271260 ( 3666)-0.0271260 ( 2109)-0.0225294 ( 3620) 0.0221919 ( 3606)-0.0221919 ( 662) 0.0217325 ( 1257)-0.0217325 ( 10189) 0.0204905 ( 10203)-0.0204905 ( 7) 0.0192535 ( 37)-0.0192535 ( 6217)-0.0176119 ( 4951) 0.0176119 ( 3577)-0.0175549 ( 3582) 0.0175549 ( 10154)-0.0175047 ( 2116) 0.0162737 ( 2130)-0.0162737 ( 407)-0.0147784 ( 6235) 0.0141755 ( 4969)-0.0141755 ( 10013) 0.0136132 ( 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 : -126.439347330931000 DEMax= 0.00D+00 State 1 2nd order lowering -0.719427103939E-08 norm 1.15D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000016669393503 Eigenvalues at current iteration: Root 1 : -126.439347377689600 Change is -0.000000046758615 DEMax= 4.68D-08 State 1 2nd order lowering -0.716118975668E-08 norm 1.04D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000010789812051 Eigenvalues at current iteration: Root 1 : -126.439347399042900 Change is -0.000000021353330 DEMax= 2.14D-08 State 1 2nd order lowering -0.197198128792E-08 norm 5.27D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002153640202 Eigenvalues at current iteration: Root 1 : -126.439347402920200 Change is -0.000000003877290 DEMax= 3.88D-09 State 1 2nd order lowering -0.545189635023E-09 norm 2.77D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001558861847 Eigenvalues at current iteration: Root 1 : -126.439347404100100 Change is -0.000000001179885 DEMax= 1.18D-09 State 1 2nd order lowering -0.197489719203E-09 norm 1.83D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000003445200568 Eigenvalues at current iteration: Root 1 : -126.439347405402200 Change is -0.000000001302126 DEMax= 1.30D-09 State 1 2nd order lowering -0.216164473872E-09 norm 1.71D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001305710264 Eigenvalues at current iteration: Root 1 : -126.439347405828000 Change is -0.000000000425743 DEMax= 4.26D-10 State 1 2nd order lowering -0.765385810654E-10 norm 1.08D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001041799663 Eigenvalues at current iteration: Root 1 : -126.439347406077500 Change is -0.000000000249557 DEMax= 2.50D-10 State 1 2nd order lowering -0.525325652511E-10 norm 9.11D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001445474368 Eigenvalues at current iteration: Root 1 : -126.439347406320000 Change is -0.000000000242494 DEMax= 2.42D-10 State 1 2nd order lowering -0.568208096181E-10 norm 9.15D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000001446213197 Eigenvalues at current iteration: Root 1 : -126.439347406505300 Change is -0.000000000185295 DEMax= 1.85D-10 State 1 2nd order lowering -0.340434598865E-10 norm 7.17D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001125528388 Eigenvalues at current iteration: Root 1 : -126.439347406614300 Change is -0.000000000108926 DEMax= 1.09D-10 State 1 2nd order lowering -0.200643348840E-10 norm 5.62D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001187259918 Eigenvalues at current iteration: Root 1 : -126.439347406695200 Change is -0.000000000080973 DEMax= 8.10D-11 State 1 2nd order lowering -0.260405446216E-10 norm 6.03D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000001596894141 Eigenvalues at current iteration: Root 1 : -126.439347406784100 Change is -0.000000000088832 DEMax= 8.88D-11 State 1 2nd order lowering -0.143380057742E-10 norm 4.63D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347406825000 Change is -0.000000000040927 DEMax= 4.09D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393474068 Full Convergence on CI vector ITN= 32 MaxIt=*** E= -126.4393474068 DE=-3.41D-07 Acc= 1.00D-10 Lan= 14 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393474 ( 1) 0.8256688 ( 435)-0.3217760 ( 443)-0.1533617 ( 467) 0.1533617 ( 45)-0.1483362 ( 10)-0.1483362 ( 415)-0.1454045 ( 410) 0.1454045 ( 40) 0.1151494 ( 1275) 0.0806603 ( 666) 0.0806603 ( 48) 0.0784826 ( 1261)-0.0626763 ( 465)-0.0464362 ( 496)-0.0464362 ( 3837) 0.0447370 ( 3832)-0.0447370 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423500 ( 3)-0.0423500 ( 190) 0.0414235 ( 1310)-0.0401381 ( 172)-0.0366668 ( 795) 0.0343679 ( 1499)-0.0343679 ( 3916)-0.0313765 ( 2145)-0.0278552 ( 3746)-0.0271259 ( 3666) 0.0271259 ( 2109) 0.0225382 ( 3620)-0.0221908 ( 3606) 0.0221908 ( 1257) 0.0217353 ( 662)-0.0217353 ( 10203) 0.0204898 ( 10189)-0.0204898 ( 37) 0.0192588 ( 7)-0.0192588 ( 4951)-0.0176111 ( 6217) 0.0176111 ( 3582)-0.0175549 ( 3577) 0.0175549 ( 10154) 0.0175036 ( 2116)-0.0162798 ( 2130) 0.0162798 ( 407) 0.0147901 ( 6235)-0.0141765 ( 4969) 0.0141765 ( 10013)-0.0136124 ( 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 : -126.439347562380500 DEMax= 0.00D+00 State 1 2nd order lowering -0.424577205882E-08 norm 8.85D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000013324332090 Eigenvalues at current iteration: Root 1 : -126.439347590356900 Change is -0.000000027976412 DEMax= 2.80D-08 State 1 2nd order lowering -0.407691542163E-08 norm 7.88D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000008638899367 Eigenvalues at current iteration: Root 1 : -126.439347603113100 Change is -0.000000012756189 DEMax= 1.28D-08 State 1 2nd order lowering -0.822165392997E-09 norm 3.57D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001836651223 Eigenvalues at current iteration: Root 1 : -126.439347605258900 Change is -0.000000002145796 DEMax= 2.15D-09 State 1 2nd order lowering -0.138903888708E-09 norm 1.47D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347605605000 Change is -0.000000000346162 DEMax= 3.46D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393476056 Full Convergence on CI vector ITN= 33 MaxIt=*** E= -126.4393476056 DE=-1.99D-07 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393476 ( 1)-0.8256660 ( 435) 0.3217752 ( 443) 0.1533630 ( 467)-0.1533630 ( 45) 0.1483389 ( 10) 0.1483389 ( 410)-0.1454060 ( 415) 0.1454060 ( 40)-0.1151525 ( 666)-0.0806605 ( 1275)-0.0806605 ( 48)-0.0784833 ( 1261) 0.0626770 ( 465) 0.0464356 ( 496) 0.0464356 ( 3832) 0.0447383 ( 3837)-0.0447383 ( 1244) 0.0424495 ( 649)-0.0424495 ( 36) 0.0423481 ( 3) 0.0423481 ( 190)-0.0414224 ( 1310) 0.0401377 ( 172) 0.0366692 ( 795)-0.0343677 ( 1499) 0.0343677 ( 3916) 0.0313753 ( 2145) 0.0278526 ( 3746) 0.0271262 ( 3666)-0.0271262 ( 2109)-0.0225394 ( 3620) 0.0221907 ( 3606)-0.0221907 ( 1257)-0.0217373 ( 662) 0.0217373 ( 10189) 0.0204902 ( 10203)-0.0204902 ( 37)-0.0192617 ( 7) 0.0192617 ( 4951) 0.0176121 ( 6217)-0.0176121 ( 3582) 0.0175551 ( 3577)-0.0175551 ( 10154)-0.0175039 ( 2116) 0.0162810 ( 2130)-0.0162810 ( 407)-0.0147925 ( 6235) 0.0141764 ( 4969)-0.0141764 ( 10013) 0.0136124 ( 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 : -126.439347694825900 DEMax= 0.00D+00 State 1 2nd order lowering -0.251788159026E-08 norm 6.78D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000008045317498 Eigenvalues at current iteration: Root 1 : -126.439347709439800 Change is -0.000000014613931 DEMax= 1.46D-08 State 1 2nd order lowering -0.317813518588E-08 norm 6.60D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000005676183875 Eigenvalues at current iteration: Root 1 : -126.439347716898800 Change is -0.000000007458979 DEMax= 7.46D-09 State 1 2nd order lowering -0.150438691466E-08 norm 4.57D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003092056202 Eigenvalues at current iteration: Root 1 : -126.439347720416000 Change is -0.000000003517215 DEMax= 3.52D-09 State 1 2nd order lowering -0.235467386391E-09 norm 1.89D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001467773179 Eigenvalues at current iteration: Root 1 : -126.439347720971000 Change is -0.000000000554991 DEMax= 5.55D-10 State 1 2nd order lowering -0.807753927667E-10 norm 1.16D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000001698877492 Eigenvalues at current iteration: Root 1 : -126.439347721381700 Change is -0.000000000410679 DEMax= 4.11D-10 State 1 2nd order lowering -0.138886824328E-09 norm 1.33D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001686490108 Eigenvalues at current iteration: Root 1 : -126.439347721735500 Change is -0.000000000353850 DEMax= 3.54D-10 State 1 2nd order lowering -0.359567502355E-10 norm 7.61D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347721857800 Change is -0.000000000122284 DEMax= 1.22D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393477219 Full Convergence on CI vector ITN= 34 MaxIt=*** E= -126.4393477219 DE=-1.16D-07 Acc= 1.00D-10 Lan= 8 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393477 ( 1)-0.8256593 ( 435) 0.3217722 ( 443) 0.1533675 ( 467)-0.1533675 ( 10) 0.1483461 ( 45) 0.1483461 ( 410)-0.1454104 ( 415) 0.1454104 ( 40)-0.1151610 ( 1275)-0.0806608 ( 666)-0.0806608 ( 48)-0.0784855 ( 1261) 0.0626798 ( 496) 0.0464346 ( 465) 0.0464346 ( 3832) 0.0447386 ( 3837)-0.0447386 ( 649)-0.0424495 ( 1244) 0.0424495 ( 36) 0.0423437 ( 3) 0.0423437 ( 190)-0.0414215 ( 1310) 0.0401358 ( 172) 0.0366755 ( 795)-0.0343668 ( 1499) 0.0343668 ( 3916) 0.0313740 ( 2145) 0.0278472 ( 3746) 0.0271260 ( 3666)-0.0271260 ( 2109)-0.0225440 ( 3620) 0.0221904 ( 3606)-0.0221904 ( 662) 0.0217397 ( 1257)-0.0217397 ( 10203)-0.0204903 ( 10189) 0.0204903 ( 37)-0.0192650 ( 7) 0.0192650 ( 6217)-0.0176126 ( 4951) 0.0176126 ( 3577)-0.0175551 ( 3582) 0.0175551 ( 10154)-0.0175034 ( 2130)-0.0162842 ( 2116) 0.0162842 ( 407)-0.0147962 ( 4969)-0.0141771 ( 6235) 0.0141771 ( 9878)-0.0136120 ( 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 : -126.439347775127700 DEMax= 0.00D+00 State 1 2nd order lowering -0.150037719708E-08 norm 5.25D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000007567003996 Eigenvalues at current iteration: Root 1 : -126.439347784558000 Change is -0.000000009430281 DEMax= 9.43D-09 State 1 2nd order lowering -0.157935469163E-08 norm 4.81D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000004998601523 Eigenvalues at current iteration: Root 1 : -126.439347788973300 Change is -0.000000004415227 DEMax= 4.42D-09 State 1 2nd order lowering -0.489124123159E-09 norm 2.59D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001175002877 Eigenvalues at current iteration: Root 1 : -126.439347789892800 Change is -0.000000000919599 DEMax= 9.20D-10 State 1 2nd order lowering -0.122489120691E-09 norm 1.33D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347790183300 Change is -0.000000000290413 DEMax= 2.90D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393477902 Full Convergence on CI vector ITN= 35 MaxIt=*** E= -126.4393477902 DE=-6.83D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393478 ( 1) 0.8256570 ( 435)-0.3217710 ( 443)-0.1533693 ( 467) 0.1533693 ( 10)-0.1483485 ( 45)-0.1483485 ( 410) 0.1454117 ( 415)-0.1454117 ( 40) 0.1151636 ( 666) 0.0806607 ( 1275) 0.0806607 ( 48) 0.0784864 ( 1261)-0.0626805 ( 496)-0.0464340 ( 465)-0.0464340 ( 3832)-0.0447388 ( 3837) 0.0447388 ( 649) 0.0424495 ( 1244)-0.0424495 ( 36)-0.0423418 ( 3)-0.0423418 ( 190) 0.0414213 ( 1310)-0.0401350 ( 172)-0.0366773 ( 795) 0.0343664 ( 1499)-0.0343664 ( 3916)-0.0313734 ( 2145)-0.0278455 ( 3746)-0.0271262 ( 3666) 0.0271262 ( 2109) 0.0225456 ( 3606) 0.0221902 ( 3620)-0.0221902 ( 662)-0.0217407 ( 1257) 0.0217407 ( 10189)-0.0204903 ( 10203) 0.0204903 ( 7)-0.0192671 ( 37) 0.0192671 ( 6217) 0.0176127 ( 4951)-0.0176127 ( 3577) 0.0175552 ( 3582)-0.0175552 ( 10154) 0.0175033 ( 2116)-0.0162856 ( 2130) 0.0162856 ( 407) 0.0147981 ( 6235)-0.0141771 ( 4969) 0.0141771 ( 9878) 0.0136119 ( 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 : -126.439347820710000 DEMax= 0.00D+00 State 1 2nd order lowering -0.872397951467E-09 norm 4.00D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005055818258 Eigenvalues at current iteration: Root 1 : -126.439347826124800 Change is -0.000000005414847 DEMax= 5.41D-09 State 1 2nd order lowering -0.898474952538E-09 norm 3.67D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003563177652 Eigenvalues at current iteration: Root 1 : -126.439347828784600 Change is -0.000000002659803 DEMax= 2.66D-09 State 1 2nd order lowering -0.533758644724E-09 norm 2.64D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001518446420 Eigenvalues at current iteration: Root 1 : -126.439347829809700 Change is -0.000000001025057 DEMax= 1.03D-09 State 1 2nd order lowering -0.883666664141E-10 norm 1.15D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347830018800 Change is -0.000000000209070 DEMax= 2.09D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478300 Full Convergence on CI vector ITN= 36 MaxIt=*** E= -126.4393478300 DE=-3.98D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393478 ( 1)-0.8256542 ( 435) 0.3217695 ( 443) 0.1533714 ( 467)-0.1533714 ( 45) 0.1483516 ( 10) 0.1483516 ( 410)-0.1454135 ( 415) 0.1454135 ( 40)-0.1151672 ( 1275)-0.0806607 ( 666)-0.0806607 ( 48)-0.0784874 ( 1261) 0.0626816 ( 496) 0.0464334 ( 465) 0.0464334 ( 3832) 0.0447391 ( 3837)-0.0447391 ( 1244) 0.0424495 ( 649)-0.0424495 ( 36) 0.0423396 ( 3) 0.0423396 ( 190)-0.0414209 ( 1310) 0.0401340 ( 172) 0.0366799 ( 795)-0.0343660 ( 1499) 0.0343660 ( 3916) 0.0313728 ( 2145) 0.0278433 ( 3666)-0.0271262 ( 3746) 0.0271262 ( 2109)-0.0225476 ( 3606)-0.0221900 ( 3620) 0.0221900 ( 662) 0.0217418 ( 1257)-0.0217418 ( 10203)-0.0204903 ( 10189) 0.0204903 ( 7) 0.0192688 ( 37)-0.0192688 ( 6217)-0.0176130 ( 4951) 0.0176130 ( 3577)-0.0175552 ( 3582) 0.0175552 ( 10154)-0.0175032 ( 2116) 0.0162870 ( 2130)-0.0162870 ( 407)-0.0148001 ( 6235) 0.0141773 ( 4969)-0.0141773 ( 9878)-0.0136118 ( 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 : -126.439347848583400 DEMax= 0.00D+00 State 1 2nd order lowering -0.491903730632E-09 norm 3.00D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000003663621941 Eigenvalues at current iteration: Root 1 : -126.439347851601300 Change is -0.000000003017888 DEMax= 3.02D-09 State 1 2nd order lowering -0.541464093843E-09 norm 2.83D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002627700997 Eigenvalues at current iteration: Root 1 : -126.439347853134300 Change is -0.000000001533010 DEMax= 1.53D-09 State 1 2nd order lowering -0.321374535694E-09 norm 2.08D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001377323003 Eigenvalues at current iteration: Root 1 : -126.439347853822700 Change is -0.000000000688374 DEMax= 6.88D-10 State 1 2nd order lowering -0.598354674389E-10 norm 9.43D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347853958800 Change is -0.000000000136154 DEMax= 1.36D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478540 Full Convergence on CI vector ITN= 37 MaxIt=*** E= -126.4393478540 DE=-2.39D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393479 ( 1) 0.8256515 ( 435)-0.3217680 ( 443)-0.1533736 ( 467) 0.1533736 ( 10)-0.1483545 ( 45)-0.1483545 ( 410) 0.1454153 ( 415)-0.1454153 ( 40) 0.1151706 ( 1275) 0.0806606 ( 666) 0.0806606 ( 48) 0.0784884 ( 1261)-0.0626826 ( 496)-0.0464329 ( 465)-0.0464329 ( 3837) 0.0447392 ( 3832)-0.0447392 ( 1244)-0.0424495 ( 649) 0.0424495 ( 36)-0.0423374 ( 3)-0.0423374 ( 190) 0.0414208 ( 1310)-0.0401331 ( 172)-0.0366822 ( 795) 0.0343656 ( 1499)-0.0343656 ( 3916)-0.0313723 ( 2145)-0.0278413 ( 3666) 0.0271262 ( 3746)-0.0271262 ( 2109) 0.0225495 ( 3606) 0.0221899 ( 3620)-0.0221899 ( 662)-0.0217427 ( 1257) 0.0217427 ( 10189)-0.0204903 ( 10203) 0.0204903 ( 7)-0.0192704 ( 37) 0.0192704 ( 6217) 0.0176130 ( 4951)-0.0176130 ( 3577) 0.0175551 ( 3582)-0.0175551 ( 10154) 0.0175030 ( 2116)-0.0162883 ( 2130) 0.0162883 ( 407) 0.0148019 ( 4969) 0.0141775 ( 6235)-0.0141775 ( 10013)-0.0136117 ( 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 : -126.439347864926700 DEMax= 0.00D+00 State 1 2nd order lowering -0.297600965525E-09 norm 2.32D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002446757537 Eigenvalues at current iteration: Root 1 : -126.439347866512000 Change is -0.000000001585377 DEMax= 1.59D-09 State 1 2nd order lowering -0.366614626814E-09 norm 2.28D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002165245358 Eigenvalues at current iteration: Root 1 : -126.439347867495800 Change is -0.000000000983803 DEMax= 9.84D-10 State 1 2nd order lowering -0.205760128844E-09 norm 1.70D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001230334998 Eigenvalues at current iteration: Root 1 : -126.439347868000800 Change is -0.000000000504983 DEMax= 5.05D-10 State 1 2nd order lowering -0.503405784158E-10 norm 8.52D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347868106600 Change is -0.000000000105743 DEMax= 1.06D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478681 Full Convergence on CI vector ITN= 38 MaxIt=*** E= -126.4393478681 DE=-1.41D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4393479 ( 1)-0.8256492 ( 435) 0.3217666 ( 443) 0.1533757 ( 467)-0.1533757 ( 10) 0.1483570 ( 45) 0.1483570 ( 410)-0.1454168 ( 415) 0.1454168 ( 40)-0.1151733 ( 1275)-0.0806606 ( 666)-0.0806606 ( 48)-0.0784894 ( 1261) 0.0626835 ( 496) 0.0464325 ( 465) 0.0464325 ( 3837)-0.0447392 ( 3832) 0.0447392 ( 1244) 0.0424497 ( 649)-0.0424497 ( 36) 0.0423353 ( 3) 0.0423353 ( 190)-0.0414208 ( 1310) 0.0401323 ( 172) 0.0366840 ( 795)-0.0343653 ( 1499) 0.0343653 ( 3916) 0.0313719 ( 2145) 0.0278397 ( 3666)-0.0271261 ( 3746) 0.0271261 ( 2109)-0.0225511 ( 3620) 0.0221897 ( 3606)-0.0221897 ( 1257)-0.0217433 ( 662) 0.0217433 ( 10203)-0.0204902 ( 10189) 0.0204902 ( 7) 0.0192717 ( 37)-0.0192717 ( 6217)-0.0176130 ( 4951) 0.0176130 ( 3582) 0.0175551 ( 3577)-0.0175551 ( 10154)-0.0175028 ( 2116) 0.0162895 ( 2130)-0.0162895 ( 407)-0.0148037 ( 6235) 0.0141776 ( 4969)-0.0141776 ( 9878)-0.0136116 ( 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 : -126.439347874566200 DEMax= 0.00D+00 State 1 2nd order lowering -0.176830055924E-09 norm 1.78D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001737847280 Eigenvalues at current iteration: Root 1 : -126.439347875453900 Change is -0.000000000887724 DEMax= 8.88D-10 State 1 2nd order lowering -0.210186196322E-09 norm 1.74D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001777783196 Eigenvalues at current iteration: Root 1 : -126.439347876073900 Change is -0.000000000620020 DEMax= 6.20D-10 State 1 2nd order lowering -0.126213946536E-09 norm 1.33D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347876375500 Change is -0.000000000301569 DEMax= 3.02D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478764 Full Convergence on CI vector ITN= 39 MaxIt=*** E= -126.4393478764 DE=-8.27D-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 -126.4393479 ( 1) 0.8256476 ( 435)-0.3217657 ( 443)-0.1533773 ( 467) 0.1533773 ( 10)-0.1483588 ( 45)-0.1483588 ( 410) 0.1454179 ( 415)-0.1454179 ( 40) 0.1151753 ( 666) 0.0806605 ( 1275) 0.0806605 ( 48) 0.0784901 ( 1261)-0.0626840 ( 496)-0.0464322 ( 465)-0.0464322 ( 3832)-0.0447391 ( 3837) 0.0447391 ( 649) 0.0424498 ( 1244)-0.0424498 ( 36)-0.0423336 ( 3)-0.0423336 ( 190) 0.0414208 ( 1310)-0.0401318 ( 172)-0.0366852 ( 795) 0.0343651 ( 1499)-0.0343651 ( 3916)-0.0313717 ( 2145)-0.0278386 ( 3666) 0.0271261 ( 3746)-0.0271261 ( 2109) 0.0225523 ( 3620)-0.0221896 ( 3606) 0.0221896 ( 1257) 0.0217438 ( 662)-0.0217438 ( 10203) 0.0204902 ( 10189)-0.0204902 ( 37) 0.0192727 ( 7)-0.0192727 ( 6217) 0.0176130 ( 4951)-0.0176130 ( 3582)-0.0175551 ( 3577) 0.0175551 ( 10154) 0.0175027 ( 2116)-0.0162903 ( 2130) 0.0162903 ( 407) 0.0148050 ( 4969) 0.0141778 ( 6235)-0.0141778 ( 9878) 0.0136115 ( 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 : -126.439347880067200 DEMax= 0.00D+00 State 1 2nd order lowering -0.123074034507E-09 norm 1.44D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001174275676 Eigenvalues at current iteration: Root 1 : -126.439347880467500 Change is -0.000000000400206 DEMax= 4.00D-10 State 1 2nd order lowering -0.136336809117E-09 norm 1.39D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001860842791 Eigenvalues at current iteration: Root 1 : -126.439347880997200 Change is -0.000000000529710 DEMax= 5.30D-10 State 1 2nd order lowering -0.117241171093E-09 norm 1.23D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347881226200 Change is -0.000000000229065 DEMax= 2.29D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478812 Full Convergence on CI vector ITN= 40 MaxIt=*** E= -126.4393478812 DE=-4.85D-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 -126.4393479 ( 1)-0.8256461 ( 435) 0.3217648 ( 443) 0.1533788 ( 467)-0.1533788 ( 10) 0.1483604 ( 45) 0.1483604 ( 410)-0.1454189 ( 415) 0.1454189 ( 40)-0.1151770 ( 1275)-0.0806605 ( 666)-0.0806605 ( 48)-0.0784908 ( 1261) 0.0626846 ( 465) 0.0464319 ( 496) 0.0464319 ( 3832) 0.0447391 ( 3837)-0.0447391 ( 1244) 0.0424499 ( 649)-0.0424499 ( 36) 0.0423319 ( 3) 0.0423319 ( 190)-0.0414208 ( 1310) 0.0401313 ( 172) 0.0366862 ( 1499) 0.0343650 ( 795)-0.0343650 ( 3916) 0.0313714 ( 2145) 0.0278377 ( 3666)-0.0271261 ( 3746) 0.0271261 ( 2109)-0.0225532 ( 3620) 0.0221895 ( 3606)-0.0221895 ( 1257)-0.0217442 ( 662) 0.0217442 ( 10203)-0.0204902 ( 10189) 0.0204902 ( 37)-0.0192735 ( 7) 0.0192735 ( 6217)-0.0176130 ( 4951) 0.0176130 ( 3577)-0.0175550 ( 3582) 0.0175550 ( 10154)-0.0175026 ( 2116) 0.0162909 ( 2130)-0.0162909 ( 407)-0.0148061 ( 6235) 0.0141779 ( 4969)-0.0141779 ( 9878)-0.0136114 ( 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 : -126.439347883476500 DEMax= 0.00D+00 State 1 2nd order lowering -0.556863445568E-10 norm 1.00D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001055474939 Eigenvalues at current iteration: Root 1 : -126.439347883770800 Change is -0.000000000294335 DEMax= 2.94D-10 State 1 2nd order lowering -0.906186826828E-10 norm 1.13D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001437833760 Eigenvalues at current iteration: Root 1 : -126.439347884086000 Change is -0.000000000315168 DEMax= 3.15D-10 State 1 2nd order lowering -0.373665423596E-10 norm 7.05D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347884150200 Change is -0.000000000064190 DEMax= 6.42D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478842 Full Convergence on CI vector ITN= 41 MaxIt=*** E= -126.4393478842 DE=-2.92D-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 -126.4393479 ( 1) 0.8256447 ( 435)-0.3217642 ( 443)-0.1533803 ( 467) 0.1533803 ( 10)-0.1483618 ( 45)-0.1483618 ( 410) 0.1454198 ( 415)-0.1454198 ( 40) 0.1151784 ( 666) 0.0806604 ( 1275) 0.0806604 ( 48) 0.0784915 ( 1261)-0.0626850 ( 496)-0.0464316 ( 465)-0.0464316 ( 3837) 0.0447391 ( 3832)-0.0447391 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423302 ( 3)-0.0423302 ( 190) 0.0414209 ( 1310)-0.0401309 ( 172)-0.0366870 ( 795) 0.0343649 ( 1499)-0.0343649 ( 3916)-0.0313713 ( 2145)-0.0278369 ( 3746)-0.0271261 ( 3666) 0.0271261 ( 2109) 0.0225541 ( 3620)-0.0221894 ( 3606) 0.0221894 ( 1257) 0.0217445 ( 662)-0.0217445 ( 10189)-0.0204901 ( 10203) 0.0204901 ( 37) 0.0192742 ( 7)-0.0192742 ( 6217) 0.0176129 ( 4951)-0.0176129 ( 3577) 0.0175550 ( 3582)-0.0175550 ( 10154) 0.0175025 ( 2116)-0.0162915 ( 2130) 0.0162915 ( 407) 0.0148070 ( 6235)-0.0141780 ( 4969) 0.0141780 ( 9878) 0.0136113 ( 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 : -126.439347885474300 DEMax= 0.00D+00 State 1 2nd order lowering -0.374143003179E-10 norm 8.08D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347885621900 Change is -0.000000000147537 DEMax= 1.48D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478856 Full Convergence on CI vector ITN= 42 MaxIt=*** E= -126.4393478856 DE=-1.47D-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 -126.4393479 ( 1)-0.8256444 ( 435) 0.3217641 ( 443) 0.1533806 ( 467)-0.1533806 ( 10) 0.1483621 ( 45) 0.1483621 ( 410)-0.1454200 ( 415) 0.1454200 ( 40)-0.1151787 ( 666)-0.0806604 ( 1275)-0.0806604 ( 48)-0.0784916 ( 1261) 0.0626851 ( 496) 0.0464316 ( 465) 0.0464316 ( 3837)-0.0447390 ( 3832) 0.0447390 ( 1244) 0.0424500 ( 649)-0.0424500 ( 36) 0.0423299 ( 3) 0.0423299 ( 190)-0.0414209 ( 1310) 0.0401309 ( 172) 0.0366871 ( 795)-0.0343649 ( 1499) 0.0343649 ( 3916) 0.0313712 ( 2145) 0.0278368 ( 3746) 0.0271261 ( 3666)-0.0271261 ( 2109)-0.0225542 ( 3620) 0.0221894 ( 3606)-0.0221894 ( 662) 0.0217445 ( 1257)-0.0217445 ( 10189) 0.0204901 ( 10203)-0.0204901 ( 37)-0.0192743 ( 7) 0.0192743 ( 6217)-0.0176129 ( 4951) 0.0176129 ( 3577)-0.0175549 ( 3582) 0.0175549 ( 10154)-0.0175025 ( 2116) 0.0162916 ( 2130)-0.0162916 ( 407)-0.0148072 ( 6235) 0.0141780 ( 4969)-0.0141780 ( 9878)-0.0136113 ( 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 : -126.439347885949800 DEMax= 0.00D+00 State 1 2nd order lowering -0.716735098816E-10 norm 1.06D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347886115000 Change is -0.000000000165244 DEMax= 1.65D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478861 Full Convergence on CI vector ITN= 43 MaxIt=*** E= -126.4393478861 DE=-4.93D-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 -126.4393479 ( 1) 0.8256442 ( 435)-0.3217640 ( 443)-0.1533808 ( 467) 0.1533808 ( 10)-0.1483622 ( 45)-0.1483622 ( 410) 0.1454201 ( 415)-0.1454201 ( 40) 0.1151788 ( 1275) 0.0806604 ( 666) 0.0806604 ( 48) 0.0784917 ( 1261)-0.0626852 ( 496)-0.0464316 ( 465)-0.0464316 ( 3837) 0.0447390 ( 3832)-0.0447390 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423297 ( 3)-0.0423297 ( 190) 0.0414209 ( 1310)-0.0401308 ( 172)-0.0366872 ( 795) 0.0343649 ( 1499)-0.0343649 ( 3916)-0.0313712 ( 2145)-0.0278367 ( 3746)-0.0271261 ( 3666) 0.0271261 ( 2109) 0.0225543 ( 3620)-0.0221894 ( 3606) 0.0221894 ( 1257) 0.0217446 ( 662)-0.0217446 ( 10203) 0.0204901 ( 10189)-0.0204901 ( 37) 0.0192744 ( 7)-0.0192744 ( 6217) 0.0176129 ( 4951)-0.0176129 ( 3577) 0.0175549 ( 3582)-0.0175549 ( 10154) 0.0175025 ( 2116)-0.0162917 ( 2130) 0.0162917 ( 407) 0.0148073 ( 6235)-0.0141780 ( 4969) 0.0141780 ( 9878) 0.0136113 ( 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 : -126.439347886200200 DEMax= 0.00D+00 State 1 2nd order lowering -0.818922258972E-10 norm 1.11D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347886360000 Change is -0.000000000159829 DEMax= 1.60D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478864 Full Convergence on CI vector ITN= 44 MaxIt=*** E= -126.4393478864 DE=-2.45D-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 -126.4393479 ( 1)-0.8256441 ( 435) 0.3217640 ( 443) 0.1533809 ( 467)-0.1533809 ( 10) 0.1483623 ( 45) 0.1483623 ( 410)-0.1454202 ( 415) 0.1454202 ( 40)-0.1151790 ( 1275)-0.0806604 ( 666)-0.0806604 ( 48)-0.0784917 ( 1261) 0.0626852 ( 496) 0.0464315 ( 465) 0.0464315 ( 3837)-0.0447390 ( 3832) 0.0447390 ( 1244) 0.0424500 ( 649)-0.0424500 ( 36) 0.0423295 ( 3) 0.0423295 ( 190)-0.0414209 ( 1310) 0.0401308 ( 172) 0.0366873 ( 795)-0.0343649 ( 1499) 0.0343649 ( 3916) 0.0313712 ( 2145) 0.0278366 ( 3746) 0.0271261 ( 3666)-0.0271261 ( 2109)-0.0225544 ( 3620) 0.0221894 ( 3606)-0.0221894 ( 1257)-0.0217446 ( 662) 0.0217446 ( 10203)-0.0204901 ( 10189) 0.0204901 ( 37)-0.0192745 ( 7) 0.0192745 ( 6217)-0.0176129 ( 4951) 0.0176129 ( 3577)-0.0175549 ( 3582) 0.0175549 ( 10154)-0.0175025 ( 2116) 0.0162917 ( 2130)-0.0162917 ( 407)-0.0148073 ( 6235) 0.0141780 ( 4969)-0.0141780 ( 9878)-0.0136113 ( 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 : -126.439347886383300 DEMax= 0.00D+00 State 1 2nd order lowering -0.767461481065E-10 norm 1.09D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347886540500 Change is -0.000000000157186 DEMax= 1.57D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478865 Full Convergence on CI vector ITN= 45 MaxIt=*** E= -126.4393478865 DE=-1.81D-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 -126.4393479 ( 1) 0.8256440 ( 435)-0.3217639 ( 467) 0.1533811 ( 443)-0.1533811 ( 10)-0.1483625 ( 45)-0.1483625 ( 410) 0.1454203 ( 415)-0.1454203 ( 40) 0.1151791 ( 666) 0.0806604 ( 1275) 0.0806604 ( 48) 0.0784918 ( 1261)-0.0626853 ( 496)-0.0464315 ( 465)-0.0464315 ( 3837) 0.0447390 ( 3832)-0.0447390 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423293 ( 3)-0.0423293 ( 190) 0.0414209 ( 1310)-0.0401308 ( 172)-0.0366874 ( 795) 0.0343649 ( 1499)-0.0343649 ( 3916)-0.0313712 ( 2145)-0.0278366 ( 3746)-0.0271261 ( 3666) 0.0271261 ( 2109) 0.0225545 ( 3620)-0.0221894 ( 3606) 0.0221894 ( 1257) 0.0217446 ( 662)-0.0217446 ( 10203) 0.0204901 ( 10189)-0.0204901 ( 37) 0.0192746 ( 7)-0.0192746 ( 6217) 0.0176129 ( 4951)-0.0176129 ( 3577) 0.0175549 ( 3582)-0.0175549 ( 10154) 0.0175025 ( 2116)-0.0162918 ( 2130) 0.0162918 ( 407) 0.0148074 ( 6235)-0.0141780 ( 4969) 0.0141780 ( 9878) 0.0136113 ( 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 : -126.439347886552300 DEMax= 0.00D+00 State 1 2nd order lowering -0.785020899447E-10 norm 1.08D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347886700000 Change is -0.000000000147622 DEMax= 1.48D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478867 Full Convergence on CI vector ITN= 46 MaxIt=*** E= -126.4393478867 DE=-1.59D-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 -126.4393479 ( 1)-0.8256438 ( 435) 0.3217639 ( 467)-0.1533812 ( 443) 0.1533812 ( 10) 0.1483626 ( 45) 0.1483626 ( 410)-0.1454204 ( 415) 0.1454204 ( 40)-0.1151793 ( 666)-0.0806604 ( 1275)-0.0806604 ( 48)-0.0784918 ( 1261) 0.0626853 ( 496) 0.0464315 ( 465) 0.0464315 ( 3837)-0.0447391 ( 3832) 0.0447391 ( 1244) 0.0424500 ( 649)-0.0424500 ( 36) 0.0423292 ( 3) 0.0423292 ( 190)-0.0414209 ( 1310) 0.0401307 ( 172) 0.0366874 ( 795)-0.0343649 ( 1499) 0.0343649 ( 3916) 0.0313712 ( 2145) 0.0278365 ( 3746) 0.0271261 ( 3666)-0.0271261 ( 2109)-0.0225546 ( 3620) 0.0221894 ( 3606)-0.0221894 ( 1257)-0.0217447 ( 662) 0.0217447 ( 10189) 0.0204901 ( 10203)-0.0204901 ( 37)-0.0192746 ( 7) 0.0192746 ( 6217)-0.0176129 ( 4951) 0.0176129 ( 3577)-0.0175549 ( 3582) 0.0175549 ( 10154)-0.0175025 ( 2116) 0.0162918 ( 2130)-0.0162918 ( 407)-0.0148074 ( 6235) 0.0141780 ( 4969)-0.0141780 ( 9878)-0.0136113 ( 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 : -126.439347886709200 DEMax= 0.00D+00 State 1 2nd order lowering -0.677997529778E-10 norm 1.02D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347886845100 Change is -0.000000000135884 DEMax= 1.36D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478868 Full Convergence on CI vector ITN= 47 MaxIt=*** E= -126.4393478868 DE=-1.45D-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 -126.4393479 ( 1) 0.8256437 ( 435)-0.3217639 ( 443)-0.1533814 ( 467) 0.1533814 ( 10)-0.1483627 ( 45)-0.1483627 ( 410) 0.1454204 ( 415)-0.1454204 ( 40) 0.1151794 ( 666) 0.0806604 ( 1275) 0.0806604 ( 48) 0.0784919 ( 1261)-0.0626853 ( 496)-0.0464315 ( 465)-0.0464315 ( 3837) 0.0447391 ( 3832)-0.0447391 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423290 ( 3)-0.0423290 ( 190) 0.0414209 ( 1310)-0.0401307 ( 172)-0.0366875 ( 795) 0.0343649 ( 1499)-0.0343649 ( 3916)-0.0313712 ( 2145)-0.0278364 ( 3666) 0.0271261 ( 3746)-0.0271261 ( 2109) 0.0225546 ( 3620)-0.0221894 ( 3606) 0.0221894 ( 1257) 0.0217447 ( 662)-0.0217447 ( 10203) 0.0204901 ( 10189)-0.0204901 ( 37) 0.0192747 ( 7)-0.0192747 ( 6217) 0.0176129 ( 4951)-0.0176129 ( 3577) 0.0175548 ( 3582)-0.0175548 ( 10154) 0.0175025 ( 2116)-0.0162919 ( 2130) 0.0162919 ( 407) 0.0148075 ( 6235)-0.0141780 ( 4969) 0.0141780 ( 9878) 0.0136113 ( 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 : -126.439347886859700 DEMax= 0.00D+00 State 1 2nd order lowering -0.649994706682E-10 norm 9.86D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347886981000 Change is -0.000000000121332 DEMax= 1.21D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478870 Full Convergence on CI vector ITN= 48 MaxIt=*** E= -126.4393478870 DE=-1.36D-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 -126.4393479 ( 1)-0.8256435 ( 435) 0.3217638 ( 443) 0.1533815 ( 467)-0.1533815 ( 10) 0.1483629 ( 45) 0.1483629 ( 410)-0.1454205 ( 415) 0.1454205 ( 40)-0.1151795 ( 666)-0.0806604 ( 1275)-0.0806604 ( 48)-0.0784920 ( 1261) 0.0626854 ( 496) 0.0464314 ( 465) 0.0464314 ( 3837)-0.0447391 ( 3832) 0.0447391 ( 1244) 0.0424500 ( 649)-0.0424500 ( 36) 0.0423288 ( 3) 0.0423288 ( 190)-0.0414209 ( 1310) 0.0401307 ( 172) 0.0366876 ( 795)-0.0343649 ( 1499) 0.0343649 ( 3916) 0.0313711 ( 2145) 0.0278363 ( 3666)-0.0271261 ( 3746) 0.0271261 ( 2109)-0.0225547 ( 3620) 0.0221894 ( 3606)-0.0221894 ( 1257)-0.0217447 ( 662) 0.0217447 ( 10189) 0.0204901 ( 10203)-0.0204901 ( 37)-0.0192747 ( 7) 0.0192747 ( 6217)-0.0176130 ( 4951) 0.0176130 ( 3577)-0.0175548 ( 3582) 0.0175548 ( 10154)-0.0175025 ( 2116) 0.0162919 ( 2130)-0.0162919 ( 407)-0.0148075 ( 6235) 0.0141780 ( 4969)-0.0141780 ( 9878)-0.0136112 ( 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 : -126.439347886992600 DEMax= 0.00D+00 State 1 2nd order lowering -0.543670588350E-10 norm 9.10D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347887100600 Change is -0.000000000108002 DEMax= 1.08D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478871 Full Convergence on CI vector ITN= 49 MaxIt=*** E= -126.4393478871 DE=-1.20D-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 -126.4393479 ( 1) 0.8256434 ( 435)-0.3217638 ( 443)-0.1533816 ( 467) 0.1533816 ( 10)-0.1483630 ( 45)-0.1483630 ( 410) 0.1454206 ( 415)-0.1454206 ( 40) 0.1151796 ( 666) 0.0806604 ( 1275) 0.0806604 ( 48) 0.0784920 ( 1261)-0.0626854 ( 496)-0.0464314 ( 465)-0.0464314 ( 3837) 0.0447391 ( 3832)-0.0447391 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423287 ( 3)-0.0423287 ( 190) 0.0414209 ( 1310)-0.0401307 ( 172)-0.0366877 ( 795) 0.0343648 ( 1499)-0.0343648 ( 3916)-0.0313711 ( 2145)-0.0278363 ( 3666) 0.0271261 ( 3746)-0.0271261 ( 2109) 0.0225548 ( 3620)-0.0221894 ( 3606) 0.0221894 ( 1257) 0.0217448 ( 662)-0.0217448 ( 10203) 0.0204901 ( 10189)-0.0204901 ( 7)-0.0192748 ( 37) 0.0192748 ( 6217) 0.0176130 ( 4951)-0.0176130 ( 3577) 0.0175548 ( 3582)-0.0175548 ( 10154) 0.0175025 ( 2116)-0.0162920 ( 2130) 0.0162920 ( 407) 0.0148075 ( 6235)-0.0141781 ( 4969) 0.0141781 ( 9878) 0.0136112 ( 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 : -126.439347887114500 DEMax= 0.00D+00 State 1 2nd order lowering -0.510165266542E-10 norm 8.73D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347887209900 Change is -0.000000000095454 DEMax= 9.55D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478872 Full Convergence on CI vector ITN= 50 MaxIt=*** E= -126.4393478872 DE=-1.09D-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 -126.4393479 ( 1)-0.8256433 ( 435) 0.3217638 ( 467)-0.1533818 ( 443) 0.1533818 ( 10) 0.1483631 ( 45) 0.1483631 ( 410)-0.1454207 ( 415) 0.1454207 ( 40)-0.1151798 ( 666)-0.0806604 ( 1275)-0.0806604 ( 48)-0.0784921 ( 1261) 0.0626855 ( 496) 0.0464314 ( 465) 0.0464314 ( 3837)-0.0447391 ( 3832) 0.0447391 ( 1244) 0.0424500 ( 649)-0.0424500 ( 36) 0.0423285 ( 3) 0.0423285 ( 190)-0.0414209 ( 1310) 0.0401306 ( 172) 0.0366877 ( 795)-0.0343648 ( 1499) 0.0343648 ( 3916) 0.0313711 ( 2145) 0.0278362 ( 3666)-0.0271261 ( 3746) 0.0271261 ( 2109)-0.0225549 ( 3620) 0.0221894 ( 3606)-0.0221894 ( 1257)-0.0217448 ( 662) 0.0217448 ( 10189) 0.0204902 ( 10203)-0.0204902 ( 37)-0.0192748 ( 7) 0.0192748 ( 6217)-0.0176130 ( 4951) 0.0176130 ( 3577)-0.0175548 ( 3582) 0.0175548 ( 10154)-0.0175025 ( 2116) 0.0162920 ( 2130)-0.0162920 ( 407)-0.0148075 ( 6235) 0.0141781 ( 4969)-0.0141781 ( 9878)-0.0136112 ( 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 : -126.439347887218200 DEMax= 0.00D+00 State 1 2nd order lowering -0.430016562069E-10 norm 8.10D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347887303700 Change is -0.000000000085464 DEMax= 8.55D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478873 Full Convergence on CI vector ITN= 51 MaxIt=*** E= -126.4393478873 DE=-9.37D-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 -126.4393479 ( 1) 0.8256431 ( 435)-0.3217638 ( 443)-0.1533819 ( 467) 0.1533819 ( 10)-0.1483632 ( 45)-0.1483632 ( 410) 0.1454208 ( 415)-0.1454208 ( 40) 0.1151799 ( 666) 0.0806605 ( 1275) 0.0806605 ( 48) 0.0784921 ( 1261)-0.0626855 ( 496)-0.0464314 ( 465)-0.0464314 ( 3837) 0.0447391 ( 3832)-0.0447391 ( 1244)-0.0424500 ( 649) 0.0424500 ( 36)-0.0423284 ( 3)-0.0423284 ( 190) 0.0414209 ( 1310)-0.0401306 ( 172)-0.0366878 ( 795) 0.0343648 ( 1499)-0.0343648 ( 3916)-0.0313711 ( 2145)-0.0278361 ( 3666) 0.0271261 ( 3746)-0.0271261 ( 2109) 0.0225549 ( 3606) 0.0221894 ( 3620)-0.0221894 ( 1257) 0.0217448 ( 662)-0.0217448 ( 10189)-0.0204902 ( 10203) 0.0204902 ( 37) 0.0192748 ( 7)-0.0192748 ( 6217) 0.0176130 ( 4951)-0.0176130 ( 3577) 0.0175548 ( 3582)-0.0175548 ( 10154) 0.0175025 ( 2116)-0.0162921 ( 2130) 0.0162921 ( 407) 0.0148075 ( 6235)-0.0141781 ( 4969) 0.0141781 ( 9878) 0.0136112 ( 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 : -126.439347887309200 DEMax= 0.00D+00 State 1 2nd order lowering -0.407844682463E-10 norm 7.82D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.439347887386100 Change is -0.000000000076895 DEMax= 7.69D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4393478874 Full Convergence on CI vector ( 1) Final Eigenvalue -126.4393479 ( 1)-0.8256430 ( 435) 0.3217638 ( 443) 0.1533820 ( 467)-0.1533820 ( 10) 0.1483633 ( 45) 0.1483633 ( 410)-0.1454208 ( 415) 0.1454208 ( 40)-0.1151800 ( 666)-0.0806605 ( 1275)-0.0806605 ( 48)-0.0784922 ( 1261) 0.0626856 ( 496) 0.0464314 ( 465) 0.0464314 ( 3837)-0.0447391 ( 3832) 0.0447391 ( 1244) 0.0424500 ( 649)-0.0424500 ( 36) 0.0423282 ( 3) 0.0423282 ( 190)-0.0414209 ( 1310) 0.0401306 ( 172) 0.0366879 ( 795)-0.0343648 ( 1499) 0.0343648 ( 3916) 0.0313711 ( 2145) 0.0278361 ( 3746) 0.0271261 ( 3666)-0.0271261 ( 2109)-0.0225550 ( 3606)-0.0221894 ( 3620) 0.0221894 ( 1257)-0.0217449 ( 662) 0.0217449 ( 10189) 0.0204902 ( 10203)-0.0204902 ( 37)-0.0192748 ( 7) 0.0192748 ( 6217)-0.0176130 ( 4951) 0.0176130 ( 3577)-0.0175548 ( 3582) 0.0175548 ( 10154)-0.0175025 ( 2116) 0.0162921 ( 2130)-0.0162921 ( 407)-0.0148075 ( 6235) 0.0141781 ( 4969)-0.0141781 ( 9878)-0.0136112 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.199998D+01 2 -0.659601D-06 0.199997D+01 3 -0.329795D-08 0.109991D-08 0.198062D+01 4 -0.236691D-08 0.567766D-09 0.343332D-07 0.163055D+01 5 0.115982D-15 0.381746D-15 0.126221D-13 -0.811907D-13 0.183696D+01 6 -0.402362D-16 -0.132435D-15 -0.437884D-14 0.281668D-13 -0.783146D-23 7 0.364614D-08 0.516046D-08 0.169136D-06 0.505304D-06 0.503858D-12 8 0.296420D-15 -0.562715D-15 0.127932D-13 0.509986D-13 0.279067D-06 9 -0.102834D-15 0.195218D-15 -0.443824D-14 -0.176925D-13 0.462769D-24 10 0.402448D-08 -0.141955D-08 -0.144619D-08 -0.141672D-06 -0.381464D-13 11 -0.335512D-15 -0.554604D-16 0.227802D-14 0.812558D-14 0.256477D-06 12 0.116397D-15 0.192409D-16 -0.790303D-15 -0.281895D-14 0.944405D-24 6 7 8 9 10 6 0.183696D+01 7 -0.174799D-12 0.367452D+00 8 0.623911D-24 -0.616191D-13 0.162225D+00 9 0.279067D-06 0.213770D-13 0.255603D-23 0.162225D+00 10 0.132338D-13 0.200521D-06 0.315221D-13 -0.109357D-13 0.182140D-01 11 -0.393817D-24 0.308599D-14 0.328114D-06 -0.978882D-24 -0.635377D-15 12 0.256477D-06 -0.107060D-14 0.919123D-24 0.328114D-06 0.220425D-15 11 12 11 0.241735D-02 12 0.220573D-24 0.241735D-02 MCSCF converged. Leave Link 510 at Sun Jun 6 08:16:02 2021, MaxMem= 1610612736 cpu: 9748.3 elap: 1507.7 (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) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.99998 1.99997 1.98062 1.83696 1.83696 1 1 N 1S -0.04685 0.99128 0.16498 0.00000 -0.00000 2 2S 0.00413 -0.03154 0.37816 0.00000 -0.00000 3 3S -0.03152 0.02132 -0.04547 -0.00000 0.00000 4 4S 0.00622 -0.02464 0.04299 -0.00000 0.00000 5 5PX -0.00000 -0.00000 -0.00000 0.00000 -0.48602 6 5PY 0.00000 0.00000 0.00000 -0.48602 -0.00000 7 5PZ -0.00268 0.00109 -0.25956 -0.00000 0.00000 8 6PX 0.00000 -0.00000 0.00000 -0.00000 0.07904 9 6PY -0.00000 0.00000 -0.00000 0.07904 0.00000 10 6PZ -0.01732 -0.00146 0.00812 0.00000 -0.00000 11 7D 0 0.00087 -0.00084 0.03423 0.00000 -0.00000 12 7D+1 -0.00000 0.00000 0.00000 -0.00000 0.04661 13 7D-1 0.00000 -0.00000 -0.00000 0.04661 0.00000 14 7D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 15 7D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 16 8D 0 -0.00547 0.00157 -0.00176 0.00000 -0.00000 17 8D+1 0.00000 -0.00000 0.00000 0.00000 -0.00529 18 8D-1 -0.00000 0.00000 -0.00000 -0.00529 -0.00000 19 8D+2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 20 8D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 21 2 O 1S 0.99138 0.04804 0.23340 -0.00000 0.00000 22 2S -0.03171 -0.00049 0.52449 -0.00000 0.00000 23 3S 0.04708 0.00038 0.16987 -0.00000 0.00000 24 4S -0.00497 0.01369 -0.02142 0.00000 -0.00000 25 5PX 0.00000 0.00000 0.00000 -0.00000 0.59442 26 5PY -0.00000 -0.00000 -0.00000 0.59442 0.00000 27 5PZ 0.00120 -0.00216 -0.24654 -0.00000 0.00000 28 6PX -0.00000 0.00000 0.00000 -0.00000 0.23408 29 6PY 0.00000 -0.00000 -0.00000 0.23408 0.00000 30 6PZ -0.01353 -0.00432 -0.06535 -0.00000 0.00000 31 7PX 0.00000 0.00000 -0.00000 0.00000 -0.02000 32 7PY -0.00000 -0.00000 0.00000 -0.02000 -0.00000 33 7PZ 0.00085 -0.00629 0.00885 -0.00000 0.00000 34 8D 0 0.00014 0.00075 0.02450 0.00000 -0.00000 35 8D+1 -0.00000 -0.00000 0.00000 0.00000 -0.03875 36 8D-1 0.00000 0.00000 -0.00000 -0.03875 -0.00000 37 8D+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 8D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 39 9D 0 0.00206 0.00315 0.00412 0.00000 -0.00000 40 9D+1 0.00000 -0.00000 -0.00000 0.00000 -0.03474 41 9D-1 -0.00000 0.00000 0.00000 -0.03474 -0.00000 42 9D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 6 7 8 9 10 Eigenvalues -- 1.63055 0.36745 0.16222 0.16222 0.01821 1 1 N 1S -0.23802 0.17404 -0.00000 0.00000 -0.16771 2 2S -0.62704 0.51694 -0.00000 0.00000 -0.65371 3 3S -0.17930 0.20435 -0.00000 0.00000 0.47709 4 4S 0.03850 0.00826 -0.00000 0.00000 -0.27835 5 5PX 0.00000 -0.00000 0.00000 0.72688 0.00000 6 5PY -0.00000 0.00000 0.72688 -0.00000 -0.00000 7 5PZ -0.12865 0.47142 0.00000 -0.00000 0.84559 8 6PX -0.00000 0.00000 -0.00000 -0.16004 0.00000 9 6PY 0.00000 -0.00000 -0.16004 0.00000 -0.00000 10 6PZ 0.00667 -0.03654 -0.00000 0.00000 0.05508 11 7D 0 -0.00135 -0.03737 0.00000 -0.00000 -0.04371 12 7D+1 -0.00000 -0.00000 -0.00000 -0.01129 -0.00000 13 7D-1 0.00000 0.00000 -0.01129 0.00000 0.00000 14 7D+2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 15 7D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 16 8D 0 -0.00675 -0.00827 -0.00000 0.00000 0.05893 17 8D+1 0.00000 0.00000 -0.00000 -0.02654 0.00000 18 8D-1 -0.00000 -0.00000 -0.02654 0.00000 -0.00000 19 8D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 20 8D-2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 21 2 O 1S 0.20673 0.09985 -0.00000 0.00000 0.19322 22 2S 0.51391 0.30072 -0.00000 0.00000 0.78444 23 3S 0.26570 -0.03871 0.00000 -0.00000 -0.45770 24 4S -0.03389 -0.04853 0.00000 -0.00000 0.16971 25 5PX -0.00000 -0.00000 0.00000 0.64778 0.00000 26 5PY 0.00000 0.00000 0.64778 -0.00000 -0.00000 27 5PZ 0.32755 0.52934 -0.00000 0.00000 -0.75447 28 6PX -0.00000 -0.00000 0.00000 0.11514 -0.00000 29 6PY 0.00000 0.00000 0.11514 -0.00000 0.00000 30 6PZ 0.06404 0.16693 -0.00000 0.00000 0.02112 31 7PX 0.00000 0.00000 0.00000 0.00775 -0.00000 32 7PY -0.00000 -0.00000 0.00775 -0.00000 -0.00000 33 7PZ 0.00479 0.01689 -0.00000 0.00000 -0.05996 34 8D 0 -0.00989 -0.01427 -0.00000 0.00000 -0.02583 35 8D+1 0.00000 -0.00000 0.00000 0.03548 0.00000 36 8D-1 -0.00000 0.00000 0.03548 -0.00000 -0.00000 37 8D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 38 8D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 39 9D 0 -0.00412 -0.02727 0.00000 -0.00000 0.00218 40 9D+1 0.00000 0.00000 -0.00000 -0.00347 0.00000 41 9D-1 -0.00000 -0.00000 -0.00347 0.00000 -0.00000 42 9D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 43 9D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 11 12 13 14 15 Eigenvalues -- 0.00242 0.00242 0.00000 0.00000 0.00000 1 1 N 1S -0.00000 0.00000 0.01985 0.07121 0.02790 2 2S -0.00000 0.00000 0.18624 0.26570 0.19564 3 3S 0.00000 -0.00000 -0.06818 0.07942 0.09363 4 4S 0.00000 -0.00000 0.04119 -0.43193 -0.38081 5 5PX 0.22920 -0.00000 -0.02472 0.14271 0.11834 6 5PY 0.00000 0.22920 0.00714 -0.05838 0.05860 7 5PZ -0.00000 0.00000 -0.09732 0.00476 -0.35464 8 6PX 0.03464 -0.00000 -0.17536 0.80189 0.57344 9 6PY 0.00000 0.03464 0.25073 0.02642 0.05658 10 6PZ 0.00000 -0.00000 -0.14336 0.20523 -0.18508 11 7D 0 -0.00000 0.00000 0.19050 -0.33208 0.10698 12 7D+1 0.30238 -0.00000 -0.01395 0.05396 0.02991 13 7D-1 0.00000 0.30238 0.65526 0.12825 -0.22558 14 7D+2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 15 7D-2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 16 8D 0 -0.00000 0.00000 0.27218 -0.11131 0.34474 17 8D+1 0.03050 -0.00000 -0.07968 0.27829 0.15379 18 8D-1 0.00000 0.03050 -0.40509 -0.08427 -0.06367 19 8D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 20 8D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 21 2 O 1S -0.00000 0.00000 -0.03843 0.05723 0.04441 22 2S -0.00000 0.00000 -0.21241 0.30589 0.17485 23 3S 0.00000 -0.00000 0.03290 -0.09848 -0.07972 24 4S -0.00000 0.00000 0.04598 -0.21900 -0.39756 25 5PX -0.01547 0.00000 -0.02331 0.02497 -0.04058 26 5PY -0.00000 -0.01547 -0.39388 -0.11914 0.04159 27 5PZ 0.00000 -0.00000 0.04338 -0.01142 0.05655 28 6PX -0.09911 0.00000 0.14056 -0.42483 -0.16428 29 6PY -0.00000 -0.09911 0.44800 0.15107 0.04863 30 6PZ -0.00000 0.00000 0.07152 -0.12097 0.36751 31 7PX -0.03229 0.00000 0.03438 -0.27271 -0.25641 32 7PY -0.00000 -0.03229 0.10856 0.03292 -0.03177 33 7PZ 0.00000 -0.00000 -0.10402 0.31765 -0.82021 34 8D 0 -0.00000 0.00000 0.00998 -0.45200 -0.12116 35 8D+1 -0.85193 0.00000 -0.00643 0.00582 -0.01626 36 8D-1 -0.00000 -0.85193 0.18549 -0.01290 -0.14780 37 8D+2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 8D-2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 39 9D 0 -0.00000 0.00000 -0.28108 0.39390 0.12108 40 9D+1 -0.03350 0.00000 -0.09170 0.45530 0.36383 41 9D-1 -0.00000 -0.03350 0.66059 0.30575 0.02657 42 9D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 43 9D-2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 16 17 18 19 20 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 N 1S 0.15156 -0.03176 0.00378 -0.03346 0.01322 2 2S 1.38147 -0.44828 0.17513 -0.34674 0.15058 3 3S -0.36211 -0.02161 0.02726 -1.51691 -0.05088 4 4S 0.04095 0.24840 -0.10915 -0.52605 0.19471 5 5PX -0.03650 -0.02285 -0.08262 -0.19133 -0.32271 6 5PY -0.17265 -0.18464 0.37113 -0.19509 0.03264 7 5PZ -0.50774 -0.18191 -0.19667 -0.14285 -0.03667 8 6PX -0.17655 -0.15614 -0.18297 -1.35823 -0.30161 9 6PY -0.16820 -0.18322 0.47483 -0.21782 0.04128 10 6PZ -0.58935 0.32101 -0.45916 -1.90222 -0.02861 11 7D 0 0.09288 0.88157 -0.10264 0.01823 0.01399 12 7D+1 -0.00775 -0.00838 0.00512 -0.11893 -0.08337 13 7D-1 -0.32323 -0.20829 -0.30277 0.03567 -0.00627 14 7D+2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 15 7D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 16 8D 0 -0.47585 -0.39095 -0.41880 -0.14522 -0.13769 17 8D+1 -0.05277 -0.07185 0.10794 -0.68773 0.48760 18 8D-1 -0.23611 0.30782 -0.06085 -0.00847 0.02564 19 8D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 20 8D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 21 2 O 1S 0.02721 -0.08124 0.07781 0.04681 0.00673 22 2S 0.43285 -0.52432 0.56883 0.09571 0.08080 23 3S -0.40741 0.31865 -0.30940 1.87996 -0.07586 24 4S 0.17248 -0.08157 0.23723 0.64391 -0.09211 25 5PX 0.01550 -0.01116 0.17926 -0.24543 -0.28481 26 5PY 0.28349 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5PY -0.00653 0.45912 -0.23687 7 5PZ -0.00086 -0.00651 0.05001 8 6PX -0.08901 -0.01613 0.14201 9 6PY -0.01316 3.35082 0.39276 10 6PZ -0.00575 -0.00706 0.05291 11 7D 0 0.00427 0.00264 -0.02296 12 7D+1 0.86049 -0.00262 0.02103 13 7D-1 0.00887 0.19498 0.16198 14 7D+2 -0.00000 0.00000 -0.00000 15 7D-2 0.00000 0.00000 0.00000 16 8D 0 -0.00184 -0.00331 0.02729 17 8D+1 -0.69068 -0.02310 0.19736 18 8D-1 0.02312 1.63069 -0.33690 19 8D+2 -0.00000 0.00000 -0.00000 20 8D-2 0.00000 -0.00000 0.00000 21 2 O 1S 0.00203 0.00003 0.00033 22 2S 0.01190 0.00245 -0.01531 23 3S -0.00505 -0.00243 0.01453 24 4S -0.00669 0.00483 -0.03781 25 5PX 0.08473 -0.01506 0.12670 26 5PY 0.00038 0.48351 0.19198 27 5PZ -0.00330 -0.00186 0.01135 28 6PX -0.16055 0.04802 -0.40668 29 6PY -0.01733 -2.77626 -0.03601 30 6PZ 0.01496 0.00906 -0.06393 31 7PX 0.30178 -0.01278 0.10508 32 7PY 0.01529 -0.66636 -0.92382 33 7PZ -0.00237 0.00256 -0.02329 34 8D 0 0.00789 -0.00656 0.05497 35 8D+1 0.32966 -0.00360 0.02997 36 8D-1 0.00977 0.09870 -0.01587 37 8D+2 -0.00000 0.00000 -0.00000 38 8D-2 0.00000 0.00000 0.00000 39 9D 0 -0.00526 0.00062 -0.00829 40 9D+1 0.49602 -0.00643 0.05611 41 9D-1 -0.01283 1.72617 0.64944 42 9D+2 -0.00000 0.00000 -0.00000 43 9D-2 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 4.784087 0.478307 2 O 0.478307 6.259298 Mulliken charges: 1 1 N 1.737605 2 O 1.262395 Sum of Mulliken charges = 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.737605 2 O 1.262395 Electronic spatial extent (au): = 23.4764 Charge= 3.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.4987 Tot= 1.4987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4660 YY= -5.4660 ZZ= 1.8493 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4384 YY= -2.4384 ZZ= 4.8768 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.1549 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0509 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0509 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.6961 YYYY= -2.6961 ZZZZ= -7.1130 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -0.8987 XXZZ= -2.1609 YYZZ= -2.1609 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.645886054600D+01 E-N=-3.329204505970D+02 KE= 1.263128469860D+02 Symmetry A1 KE= 1.154261695652D+02 Symmetry A2 KE= 9.404980327294D-23 Symmetry B1 KE= 5.443338710395D+00 Symmetry B2 KE= 5.443338710396D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 6 08:16:03 2021, MaxMem= 1610612736 cpu: 0.9 elap: 0.1 (Enter /Applications/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Jun 6 08:16:04 2021, MaxMem= 1610612736 cpu: 0.8 elap: 0.7 (Enter /Applications/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 6 08:16:05 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 Sun Jun 6 08:16:05 2021, MaxMem= 1610612736 cpu: 2.5 elap: 0.3 (Enter /Applications/g16/l716.exe) Dipole =-2.75787860D-12 9.56765927D-13-5.89645645D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000000000 -0.076972248 2 8 -0.000000000 0.000000000 0.076972248 ------------------------------------------------------------------- Cartesian Forces: Max 0.076972248 RMS 0.044439948 Leave Link 716 at Sun Jun 6 08:16:06 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.0 (Enter /Applications/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076972248 RMS 0.076972248 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 = .76972D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 1.57997 ITU= 0 Eigenvalues --- 1.57997 RFO step: Lambda=-3.74103121D-03 EMin= 1.57997389D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03436704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.43D-02 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 2.11649 0.07697 0.00000 0.04860 0.04860 2.16510 Item Value Threshold Converged? Maximum Force 0.076972 0.000450 NO RMS Force 0.076972 0.000300 NO Maximum Displacement 0.024301 0.001800 NO RMS Displacement 0.034367 0.001200 NO Predicted change in Energy=-1.874934D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 6 08:16:06 2021, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /Applications/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.012860 2 8 0 0.000000 0.000000 1.132860 --------------------------------------------------------------------- Stoichiometry NO(3+) Framework group C*V[C*(NO)] 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 7 0 0.000000 0.000000 -0.611050 2 8 0 0.000000 0.000000 0.534669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.5641194 51.5641194 Leave Link 202 at Sun Jun 6 08:16:06 2021, MaxMem= 1610612736 cpu: 0.0 elap: 0.1 (Enter /Applications/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 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 25.8649087202 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. No density basis found on file 724. Leave Link 301 at Sun Jun 6 08:16:06 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= 2.10D-03 NBF= 21 4 9 9 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 9 9 Leave Link 302 at Sun Jun 6 08:16:06 2021, MaxMem= 1610612736 cpu: 0.9 elap: 0.2 (Enter /Applications/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 6 08:16:06 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.1 (Enter /Applications/g16/l401.exe) Initial guess from the checkpoint file: "NO-1212.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Generating alternative initial guess. ExpMin= 6.90D-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= -128.046795043989 Leave Link 401 at Sun Jun 6 08:16:06 2021, MaxMem= 1610612736 cpu: 1.7 elap: 0.2 (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 Sun Jun 6 08:16:06 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 -126.3716783 ( 1) 0.8327931 ( 435)-0.3118114 ( 443)-0.1606873 ( 467) 0.1606873 ( 45)-0.1585377 ( 10)-0.1585377 ( 415)-0.1446879 ( 410) 0.1446879 ( 40) 0.1205982 ( 48) 0.0841982 ( 666) 0.0802395 ( 1275) 0.0802395 ( 1261)-0.0580186 ( 3)-0.0479195 ( 36)-0.0479195 ( 190) 0.0466499 ( 465)-0.0453621 ( 496)-0.0453621 ( 649) 0.0424019 ( 1244)-0.0424019 ( 1310)-0.0423003 ( 1499)-0.0383784 ( 795) 0.0383784 ( 172)-0.0378189 ( 407) 0.0317256 ( 1257)-0.0197164 ( 662) 0.0197164 ( 3620)-0.0181299 ( 3606) 0.0181299 ( 37) 0.0173489 ( 7)-0.0173489 ( 497)-0.0171305 ( 2109) 0.0168681 ( 3571)-0.0163082 ( 55)-0.0140944 ( 6)-0.0140944 ( 975)-0.0140038 ( 1569) 0.0140038 ( 3602) 0.0126184 ( 1226)-0.0111691 ( 631) 0.0111691 ( 2081)-0.0107574 ( 630) 0.0093629 ( 1326) 0.0093629 ( 9878) 0.0093625 ( 10013)-0.0093625 ( 175)-0.0087114 ( 180) 0.0087114 ( 105) 0.0086717 ( 120) 0.0086717 ( 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 : -126.371678253807300 Root 2 : -126.284977004383900 DEMax= 0.00D+00 State 1 2nd order lowering -0.506885462982E-02 norm 9.78D-03 State 2 2nd order lowering -0.499950122722E-02 norm 9.72D-03 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.025100835631554 Eigenvalues at current iteration: Root 1 : -126.419589640810500 Change is -0.047911387003239 DEMax= 4.79D-02 State 1 2nd order lowering -0.458288699368E-02 norm 8.50D-03 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.010474282596147 Eigenvalues at current iteration: Root 1 : -126.434286186539600 Change is -0.014696545729066 DEMax= 1.47D-02 State 1 2nd order lowering -0.117119020287E-02 norm 4.35D-03 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.004620719785137 Eigenvalues at current iteration: Root 1 : -126.438169253130100 Change is -0.003883066590504 DEMax= 3.88D-03 State 1 2nd order lowering -0.364294468379E-03 norm 2.50D-03 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.004025439763843 Eigenvalues at current iteration: Root 1 : -126.440067377425100 Change is -0.001898124294954 DEMax= 1.90D-03 State 1 2nd order lowering -0.221715069643E-03 norm 1.88D-03 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002125667606829 Eigenvalues at current iteration: Root 1 : -126.440820395914200 Change is -0.000753018489092 DEMax= 7.53D-04 State 1 2nd order lowering -0.740898540548E-04 norm 1.10D-03 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.001159765579569 Eigenvalues at current iteration: Root 1 : -126.441095282474500 Change is -0.000274886560362 DEMax= 2.75D-04 State 1 2nd order lowering -0.525521246541E-04 norm 8.94D-04 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.000995887115677 Eigenvalues at current iteration: Root 1 : -126.441270481863000 Change is -0.000175199388437 DEMax= 1.75D-04 State 1 2nd order lowering -0.278358373373E-04 norm 6.59D-04 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000739448022561 Eigenvalues at current iteration: Root 1 : -126.441369259175100 Change is -0.000098777312147 DEMax= 9.88D-05 State 1 2nd order lowering -0.184134817537E-04 norm 5.24D-04 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000669208083471 Eigenvalues at current iteration: Root 1 : -126.441426768742700 Change is -0.000057509567583 DEMax= 5.75D-05 State 1 2nd order lowering -0.807516712778E-05 norm 3.62D-04 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000674229814786 Eigenvalues at current iteration: Root 1 : -126.441460084805900 Change is -0.000033316063181 DEMax= 3.33D-05 State 1 2nd order lowering -0.744988708972E-05 norm 3.35D-04 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000756712616306 Eigenvalues at current iteration: Root 1 : -126.441486294468100 Change is -0.000026209662281 DEMax= 2.62D-05 State 1 2nd order lowering -0.389415734103E-05 norm 2.52D-04 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000713452371775 Eigenvalues at current iteration: Root 1 : -126.441502595444600 Change is -0.000016300976412 DEMax= 1.63D-05 State 1 2nd order lowering -0.350335496238E-05 norm 2.28D-04 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000669160112350 Eigenvalues at current iteration: Root 1 : -126.441514084603200 Change is -0.000011489158595 DEMax= 1.15D-05 State 1 2nd order lowering -0.248518136089E-05 norm 1.94D-04 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000689967666558 Eigenvalues at current iteration: Root 1 : -126.441523180284000 Change is -0.000009095680809 DEMax= 9.10D-06 State 1 2nd order lowering -0.168439242897E-05 norm 1.61D-04 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000581788577828 Eigenvalues at current iteration: Root 1 : -126.441529116341600 Change is -0.000005936057633 DEMax= 5.94D-06 State 1 2nd order lowering -0.106145569493E-05 norm 1.30D-04 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000555638742197 Eigenvalues at current iteration: Root 1 : -126.441533428338500 Change is -0.000004311996861 DEMax= 4.31D-06 State 1 2nd order lowering -0.980309463690E-06 norm 1.20D-04 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000505833633247 Eigenvalues at current iteration: Root 1 : -126.441536618841200 Change is -0.000003190502696 DEMax= 3.19D-06 State 1 2nd order lowering -0.657323369614E-06 norm 9.96D-05 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000442611946757 Eigenvalues at current iteration: Root 1 : -126.441538855093200 Change is -0.000002236252072 DEMax= 2.24D-06 State 1 2nd order lowering -0.528462381470E-06 norm 9.01D-05 Iteration 20 internal iteration 20 dimension is 22 Root 1 not converged, maximum delta is 0.000543974047951 Eigenvalues at current iteration: Root 1 : -126.441541110264000 Change is -0.000002255170799 DEMax= 2.26D-06 State 1 2nd order lowering -0.443548997203E-06 norm 8.21D-05 Iteration 21 internal iteration 21 dimension is 23 Root 1 not converged, maximum delta is 0.000430320374197 Eigenvalues at current iteration: Root 1 : -126.441542626311600 Change is -0.000001516047618 DEMax= 1.52D-06 State 1 2nd order lowering -0.364598904377E-06 norm 7.39D-05 Iteration 22 internal iteration 22 dimension is 24 Root 1 not converged, maximum delta is 0.000437539584233 Eigenvalues at current iteration: Root 1 : -126.441543964337900 Change is -0.000001338026252 DEMax= 1.34D-06 State 1 2nd order lowering -0.341933140670E-06 norm 7.10D-05 Iteration 23 internal iteration 23 dimension is 25 Root 1 not converged, maximum delta is 0.000448289397499 Eigenvalues at current iteration: Root 1 : -126.441545196383200 Change is -0.000001232045278 DEMax= 1.23D-06 State 1 2nd order lowering -0.293506310182E-06 norm 6.71D-05 Iteration 24 internal iteration 24 dimension is 26 Root 1 not converged, maximum delta is 0.000496813663538 Eigenvalues at current iteration: Root 1 : -126.441546450128700 Change is -0.000001253745552 DEMax= 1.25D-06 State 1 2nd order lowering -0.290070572190E-06 norm 6.54D-05 Iteration 25 internal iteration 25 dimension is 27 Root 1 not converged, maximum delta is 0.000389706188527 Eigenvalues at current iteration: Root 1 : -126.441547383420500 Change is -0.000000933291801 DEMax= 9.33D-07 State 1 2nd order lowering -0.217260775737E-06 norm 5.68D-05 Iteration 26 internal iteration 26 dimension is 28 Root 1 not converged, maximum delta is 0.000323378435748 Eigenvalues at current iteration: Root 1 : -126.441548128450400 Change is -0.000000745029908 DEMax= 7.45D-07 State 1 2nd order lowering -0.128709426881E-06 norm 4.42D-05 Iteration 27 internal iteration 27 dimension is 29 Root 1 not converged, maximum delta is 0.000184036386399 Eigenvalues at current iteration: Root 1 : -126.441548541726300 Change is -0.000000413275856 DEMax= 4.13D-07 State 1 2nd order lowering -0.891474322251E-07 norm 3.70D-05 Iteration 28 internal iteration 28 dimension is 30 Root 1 not converged, maximum delta is 0.000155278469057 Eigenvalues at current iteration: Root 1 : -126.441548887726300 Change is -0.000000345999979 DEMax= 3.46D-07 State 1 2nd order lowering -0.705313320249E-07 norm 3.26D-05 Iteration 29 internal iteration 29 dimension is 31 Root 1 not converged, maximum delta is 0.000106261220088 Eigenvalues at current iteration: Root 1 : -126.441549128212900 Change is -0.000000240486671 DEMax= 2.40D-07 State 1 2nd order lowering -0.561772326163E-07 norm 2.88D-05 Iteration 30 internal iteration 30 dimension is 32 Root 1 not converged, maximum delta is 0.000081539092555 Eigenvalues at current iteration: Root 1 : -126.441549319312900 Change is -0.000000191099957 DEMax= 1.91D-07 State 1 2nd order lowering -0.350287913185E-07 norm 2.30D-05 Iteration 31 internal iteration 31 dimension is 33 Root 1 not converged, maximum delta is 0.000056030470596 Eigenvalues at current iteration: Root 1 : -126.441549430021800 Change is -0.000000110708939 DEMax= 1.11D-07 State 1 2nd order lowering -0.227190429773E-07 norm 1.85D-05 Iteration 32 internal iteration 32 dimension is 34 Root 1 not converged, maximum delta is 0.000047995401237 Eigenvalues at current iteration: Root 1 : -126.441549506102900 Change is -0.000000076081022 DEMax= 7.61D-08 State 1 2nd order lowering -0.168636216334E-07 norm 1.59D-05 Iteration 33 internal iteration 33 dimension is 35 Root 1 not converged, maximum delta is 0.000044398937783 Eigenvalues at current iteration: Root 1 : -126.441549563123000 Change is -0.000000057020159 DEMax= 5.70D-08 State 1 2nd order lowering -0.119968702432E-07 norm 1.35D-05 Iteration 34 internal iteration 34 dimension is 36 Root 1 not converged, maximum delta is 0.000039735999801 Eigenvalues at current iteration: Root 1 : -126.441549604469700 Change is -0.000000041346709 DEMax= 4.13D-08 State 1 2nd order lowering -0.102228897109E-07 norm 1.23D-05 Iteration 35 internal iteration 35 dimension is 37 Root 1 not converged, maximum delta is 0.000040781232207 Eigenvalues at current iteration: Root 1 : -126.441549640037800 Change is -0.000000035568121 DEMax= 3.56D-08 State 1 2nd order lowering -0.718072540166E-08 norm 1.05D-05 Iteration 36 internal iteration 36 dimension is 38 Root 1 not converged, maximum delta is 0.000035721116152 Eigenvalues at current iteration: Root 1 : -126.441549666209600 Change is -0.000000026171776 DEMax= 2.62D-08 State 1 2nd order lowering -0.630490612307E-08 norm 9.69D-06 Iteration 37 internal iteration 37 dimension is 39 Root 1 not converged, maximum delta is 0.000035420505052 Eigenvalues at current iteration: Root 1 : -126.441549688832300 Change is -0.000000022622714 DEMax= 2.26D-08 State 1 2nd order lowering -0.550178335119E-08 norm 9.08D-06 Iteration 38 internal iteration 38 dimension is 40 Root 1 not converged, maximum delta is 0.000035990252073 Eigenvalues at current iteration: Root 1 : -126.441549709471200 Change is -0.000000020638865 DEMax= 2.06D-08 State 1 2nd order lowering -0.502334953911E-08 norm 8.69D-06 Iteration 39 internal iteration 39 dimension is 41 Root 1 not converged, maximum delta is 0.000036518362581 Eigenvalues at current iteration: Root 1 : -126.441549728825600 Change is -0.000000019354360 DEMax= 1.94D-08 State 1 2nd order lowering -0.408617558148E-08 norm 7.93D-06 Iteration 40 internal iteration 40 dimension is 42 Root 1 not converged, maximum delta is 0.000031904076676 Eigenvalues at current iteration: Root 1 : -126.441549744732500 Change is -0.000000015906934 DEMax= 1.59D-08 State 1 2nd order lowering -0.361899011829E-08 norm 7.37D-06 Iteration 41 internal iteration 41 dimension is 43 Root 1 not converged, maximum delta is 0.000027627390767 Eigenvalues at current iteration: Root 1 : -126.441549757953800 Change is -0.000000013221253 DEMax= 1.32D-08 State 1 2nd order lowering -0.295481907622E-08 norm 6.65D-06 Iteration 42 internal iteration 42 dimension is 44 Root 1 not converged, maximum delta is 0.000022134695717 Eigenvalues at current iteration: Root 1 : -126.441549768288700 Change is -0.000000010334944 DEMax= 1.03D-08 State 1 2nd order lowering -0.231892259970E-08 norm 5.95D-06 Iteration 43 internal iteration 43 dimension is 45 Root 1 not converged, maximum delta is 0.000021509633169 Eigenvalues at current iteration: Root 1 : -126.441549777458400 Change is -0.000000009169753 DEMax= 9.17D-09 State 1 2nd order lowering -0.187750216107E-08 norm 5.34D-06 Iteration 44 internal iteration 44 dimension is 46 Root 1 not converged, maximum delta is 0.000018329325855 Eigenvalues at current iteration: Root 1 : -126.441549784168800 Change is -0.000000006710323 DEMax= 6.71D-09 State 1 2nd order lowering -0.157373444429E-08 norm 4.85D-06 Iteration 45 internal iteration 45 dimension is 47 Root 1 not converged, maximum delta is 0.000017886564221 Eigenvalues at current iteration: Root 1 : -126.441549789827400 Change is -0.000000005658677 DEMax= 5.66D-09 State 1 2nd order lowering -0.119104757921E-08 norm 4.23D-06 Iteration 46 internal iteration 46 dimension is 48 Root 1 not converged, maximum delta is 0.000015013088583 Eigenvalues at current iteration: Root 1 : -126.441549793897200 Change is -0.000000004069776 DEMax= 4.07D-09 State 1 2nd order lowering -0.843393010683E-09 norm 3.60D-06 Iteration 47 internal iteration 47 dimension is 49 Root 1 not converged, maximum delta is 0.000014077179508 Eigenvalues at current iteration: Root 1 : -126.441549797106300 Change is -0.000000003209124 DEMax= 3.21D-09 State 1 2nd order lowering -0.647953774089E-09 norm 3.13D-06 Iteration 48 internal iteration 48 dimension is 50 Root 1 not converged, maximum delta is 0.000011653125202 Eigenvalues at current iteration: Root 1 : -126.441549799334100 Change is -0.000000002227722 DEMax= 2.23D-09 State 1 2nd order lowering -0.501372695915E-09 norm 2.74D-06 Iteration 49 internal iteration 49 dimension is 51 Root 1 not converged, maximum delta is 0.000011045672193 Eigenvalues at current iteration: Root 1 : -126.441549801102000 Change is -0.000000001767901 DEMax= 1.77D-09 State 1 2nd order lowering -0.369280360391E-09 norm 2.37D-06 Iteration 50 internal iteration 50 dimension is 52 Root 1 not converged, maximum delta is 0.000010240868593 Eigenvalues at current iteration: Root 1 : -126.441549802464100 Change is -0.000000001362139 DEMax= 1.36D-09 State 1 2nd order lowering -0.299840376673E-09 norm 2.14D-06 Iteration 51 internal iteration 51 dimension is 53 Root 1 not converged, maximum delta is 0.000010780108138 Eigenvalues at current iteration: Root 1 : -126.441549803670600 Change is -0.000000001206516 DEMax= 1.21D-09 State 1 2nd order lowering -0.285332813462E-09 norm 2.07D-06 Iteration 52 internal iteration 52 dimension is 54 Root 1 not converged, maximum delta is 0.000010638946980 Eigenvalues at current iteration: Root 1 : -126.441549804709100 Change is -0.000000001038515 DEMax= 1.04D-09 State 1 2nd order lowering -0.238806326796E-09 norm 1.90D-06 Iteration 53 internal iteration 53 dimension is 55 Root 1 not converged, maximum delta is 0.000010718473341 Eigenvalues at current iteration: Root 1 : -126.441549805635400 Change is -0.000000000926278 DEMax= 9.26D-10 State 1 2nd order lowering -0.192330639545E-09 norm 1.71D-06 Iteration 54 internal iteration 54 dimension is 56 Root 1 not converged, maximum delta is 0.000008769586297 Eigenvalues at current iteration: Root 1 : -126.441549806314700 Change is -0.000000000679250 DEMax= 6.79D-10 State 1 2nd order lowering -0.148881419776E-09 norm 1.50D-06 Iteration 55 internal iteration 55 dimension is 57 Root 1 not converged, maximum delta is 0.000007733035187 Eigenvalues at current iteration: Root 1 : -126.441549806856400 Change is -0.000000000541718 DEMax= 5.42D-10 State 1 2nd order lowering -0.109736739336E-09 norm 1.28D-06 Iteration 56 internal iteration 56 dimension is 58 Root 1 not converged, maximum delta is 0.000005787596747 Eigenvalues at current iteration: Root 1 : -126.441549807225700 Change is -0.000000000369340 DEMax= 3.69D-10 State 1 2nd order lowering -0.762365090271E-10 norm 1.07D-06 Iteration 57 internal iteration 57 dimension is 59 Root 1 not converged, maximum delta is 0.000004589787511 Eigenvalues at current iteration: Root 1 : -126.441549807492400 Change is -0.000000000266638 DEMax= 2.67D-10 State 1 2nd order lowering -0.580035249271E-10 norm 9.38D-07 Iteration 58 internal iteration 58 dimension is 60 Root 1 not converged, maximum delta is 0.000004020125230 Eigenvalues at current iteration: Root 1 : -126.441549807707400 Change is -0.000000000215010 DEMax= 2.15D-10 State 1 2nd order lowering -0.510603587667E-10 norm 8.71D-07 Iteration 59 internal iteration 59 dimension is 61 Root 1 not converged, maximum delta is 0.000003615249534 Eigenvalues at current iteration: Root 1 : -126.441549807888700 Change is -0.000000000181345 DEMax= 1.81D-10 State 1 2nd order lowering -0.366083983331E-10 norm 7.43D-07 Iteration 60 internal iteration 60 dimension is 62 Root 1 not converged, maximum delta is 0.000002641496732 Eigenvalues at current iteration: Root 1 : -126.441549808013900 Change is -0.000000000125169 DEMax= 1.25D-10 State 1 2nd order lowering -0.256053425945E-10 norm 6.23D-07 Iteration 61 internal iteration 61 dimension is 63 Root 1 not converged, maximum delta is 0.000002020954993 Eigenvalues at current iteration: Root 1 : -126.441549808104800 Change is -0.000000000090907 DEMax= 9.09D-11 State 1 2nd order lowering -0.211939199031E-10 norm 5.63D-07 Iteration 62 internal iteration 62 dimension is 64 Root 1 not converged, maximum delta is 0.000001800455337 Eigenvalues at current iteration: Root 1 : -126.441549808182300 Change is -0.000000000077520 DEMax= 7.75D-11 State 1 2nd order lowering -0.157561379800E-10 norm 4.88D-07 Iteration 63 internal iteration 63 dimension is 65 Root 1 not converged, maximum delta is 0.000001318158333 Eigenvalues at current iteration: Root 1 : -126.441549808236900 Change is -0.000000000054555 DEMax= 5.46D-11 State 1 2nd order lowering -0.104144395163E-10 norm 3.95D-07 Iteration 64 internal iteration 64 dimension is 66 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441549808270200 Change is -0.000000000033353 DEMax= 3.34D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4415498083 Full Convergence on CI vector 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV -0.000319 TOTAL -126.441868 ITN= 1 MaxIt=*** E= -126.4415498083 DE=-1.26D+02 Acc= 1.00D-10 Lan= 66 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4415498 ( 1)-0.8223750 ( 435) 0.3071483 ( 10) 0.1561659 ( 45) 0.1561659 ( 467)-0.1557305 ( 443) 0.1557305 ( 410)-0.1477331 ( 415) 0.1477331 ( 40)-0.1193621 ( 48)-0.0852438 ( 666)-0.0824521 ( 1275)-0.0824521 ( 1261) 0.0627356 ( 3) 0.0480094 ( 36) 0.0480094 ( 465) 0.0471712 ( 496) 0.0471712 ( 3837) 0.0457311 ( 3832)-0.0457311 ( 190)-0.0454397 ( 649)-0.0453133 ( 1244) 0.0453133 ( 1310) 0.0422065 ( 795)-0.0369551 ( 1499) 0.0369551 ( 172) 0.0341136 ( 3916) 0.0326626 ( 2145) 0.0298390 ( 3746)-0.0283172 ( 3666) 0.0283172 ( 662)-0.0220227 ( 1257) 0.0220227 ( 3620) 0.0218015 ( 3606)-0.0218015 ( 2109)-0.0205267 ( 10189)-0.0204691 ( 10203) 0.0204691 ( 7) 0.0192081 ( 37)-0.0192081 ( 10154) 0.0183721 ( 3577)-0.0180245 ( 3582) 0.0180245 ( 407)-0.0178128 ( 6217) 0.0174138 ( 4951)-0.0174138 ( 2116) 0.0161261 ( 2130)-0.0161261 ( 4969) 0.0150449 ( 6235)-0.0150449 ( 975) 0.0147392 ( 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 : -126.440483920115200 DEMax= 0.00D+00 State 1 2nd order lowering -0.161291552914E-03 norm 1.67D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.003828733856803 Eigenvalues at current iteration: Root 1 : -126.441111249132300 Change is -0.000627329017149 DEMax= 6.27D-04 State 1 2nd order lowering -0.394380118211E-04 norm 8.54D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.006058060923462 Eigenvalues at current iteration: Root 1 : -126.441649052643500 Change is -0.000537803511165 DEMax= 5.38D-04 State 1 2nd order lowering -0.320798247889E-04 norm 7.27D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001909376890541 Eigenvalues at current iteration: Root 1 : -126.441764505771800 Change is -0.000115453128359 DEMax= 1.15D-04 State 1 2nd order lowering -0.111250528415E-04 norm 4.19D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000980746380067 Eigenvalues at current iteration: Root 1 : -126.441800420108400 Change is -0.000035914336522 DEMax= 3.59D-05 State 1 2nd order lowering -0.492162378358E-05 norm 2.94D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002388846044247 Eigenvalues at current iteration: Root 1 : -126.441851296062700 Change is -0.000050875954329 DEMax= 5.09D-05 State 1 2nd order lowering -0.689459036495E-05 norm 3.27D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.001208195255648 Eigenvalues at current iteration: Root 1 : -126.441873805124500 Change is -0.000022509061864 DEMax= 2.25D-05 State 1 2nd order lowering -0.313337141411E-05 norm 2.09D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000398409363283 Eigenvalues at current iteration: Root 1 : -126.441880402770600 Change is -0.000006597646049 DEMax= 6.60D-06 State 1 2nd order lowering -0.123573521060E-05 norm 1.37D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000305162491494 Eigenvalues at current iteration: Root 1 : -126.441884722125100 Change is -0.000004319354460 DEMax= 4.32D-06 State 1 2nd order lowering -0.104148799958E-05 norm 1.27D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000456863454187 Eigenvalues at current iteration: Root 1 : -126.441889547551800 Change is -0.000004825426785 DEMax= 4.83D-06 State 1 2nd order lowering -0.594701316641E-06 norm 9.28D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000166235734165 Eigenvalues at current iteration: Root 1 : -126.441890931354500 Change is -0.000001383802712 DEMax= 1.38D-06 State 1 2nd order lowering -0.217028866064E-06 norm 5.72D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000113762821417 Eigenvalues at current iteration: Root 1 : -126.441891582908000 Change is -0.000000651553478 DEMax= 6.52D-07 State 1 2nd order lowering -0.166902942869E-06 norm 5.05D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000185265962447 Eigenvalues at current iteration: Root 1 : -126.441892374280200 Change is -0.000000791372202 DEMax= 7.91D-07 State 1 2nd order lowering -0.159708343155E-06 norm 4.93D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000161243766219 Eigenvalues at current iteration: Root 1 : -126.441892951716300 Change is -0.000000577436083 DEMax= 5.77D-07 State 1 2nd order lowering -0.119191873854E-06 norm 4.13D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000104803053184 Eigenvalues at current iteration: Root 1 : -126.441893278427400 Change is -0.000000326711131 DEMax= 3.27D-07 State 1 2nd order lowering -0.546052735105E-07 norm 2.93D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000082526071921 Eigenvalues at current iteration: Root 1 : -126.441893493016000 Change is -0.000000214588567 DEMax= 2.15D-07 State 1 2nd order lowering -0.549285187686E-07 norm 2.84D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000086269214309 Eigenvalues at current iteration: Root 1 : -126.441893695464500 Change is -0.000000202448476 DEMax= 2.02D-07 State 1 2nd order lowering -0.336728958786E-07 norm 2.24D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000044435441142 Eigenvalues at current iteration: Root 1 : -126.441893792769400 Change is -0.000000097304905 DEMax= 9.73D-08 State 1 2nd order lowering -0.174946954144E-07 norm 1.61D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000024631575358 Eigenvalues at current iteration: Root 1 : -126.441893843956900 Change is -0.000000051187484 DEMax= 5.12D-08 State 1 2nd order lowering -0.112171903174E-07 norm 1.33D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000034796998014 Eigenvalues at current iteration: Root 1 : -126.441893899570200 Change is -0.000000055613285 DEMax= 5.56D-08 State 1 2nd order lowering -0.148245779851E-07 norm 1.46D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000036247310319 Eigenvalues at current iteration: Root 1 : -126.441893948852500 Change is -0.000000049282292 DEMax= 4.93D-08 State 1 2nd order lowering -0.786004591299E-08 norm 1.09D-05 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000020757728951 Eigenvalues at current iteration: Root 1 : -126.441893972289100 Change is -0.000000023436598 DEMax= 2.34D-08 State 1 2nd order lowering -0.579464379826E-08 norm 9.35D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000024604536625 Eigenvalues at current iteration: Root 1 : -126.441893995823200 Change is -0.000000023534170 DEMax= 2.35D-08 State 1 2nd order lowering -0.582939609127E-08 norm 9.26D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000023451995966 Eigenvalues at current iteration: Root 1 : -126.441894016128900 Change is -0.000000020305677 DEMax= 2.03D-08 State 1 2nd order lowering -0.396279147038E-08 norm 7.64D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000015291146777 Eigenvalues at current iteration: Root 1 : -126.441894027837900 Change is -0.000000011709048 DEMax= 1.17D-08 State 1 2nd order lowering -0.234234105096E-08 norm 5.94D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000013131135031 Eigenvalues at current iteration: Root 1 : -126.441894035755500 Change is -0.000000007917521 DEMax= 7.92D-09 State 1 2nd order lowering -0.210496312523E-08 norm 5.62D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000018125033207 Eigenvalues at current iteration: Root 1 : -126.441894044776200 Change is -0.000000009020695 DEMax= 9.02D-09 State 1 2nd order lowering -0.200288632109E-08 norm 5.41D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000014837534584 Eigenvalues at current iteration: Root 1 : -126.441894051179600 Change is -0.000000006403397 DEMax= 6.40D-09 State 1 2nd order lowering -0.980029854653E-09 norm 3.85D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000008256876958 Eigenvalues at current iteration: Root 1 : -126.441894054082300 Change is -0.000000002902780 DEMax= 2.90D-09 State 1 2nd order lowering -0.647727814677E-09 norm 3.12D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000008307702436 Eigenvalues at current iteration: Root 1 : -126.441894056416600 Change is -0.000000002334261 DEMax= 2.33D-09 State 1 2nd order lowering -0.461540378267E-09 norm 2.64D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000007053578247 Eigenvalues at current iteration: Root 1 : -126.441894058002700 Change is -0.000000001586130 DEMax= 1.59D-09 State 1 2nd order lowering -0.304219021776E-09 norm 2.12D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005178733320 Eigenvalues at current iteration: Root 1 : -126.441894058918800 Change is -0.000000000916103 DEMax= 9.16D-10 State 1 2nd order lowering -0.175393496389E-09 norm 1.67D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000006002078637 Eigenvalues at current iteration: Root 1 : -126.441894059711600 Change is -0.000000000792809 DEMax= 7.93D-10 State 1 2nd order lowering -0.224035225924E-09 norm 1.80D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000007499208564 Eigenvalues at current iteration: Root 1 : -126.441894060551200 Change is -0.000000000839606 DEMax= 8.40D-10 State 1 2nd order lowering -0.179258342705E-09 norm 1.65D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000006834649599 Eigenvalues at current iteration: Root 1 : -126.441894061207000 Change is -0.000000000655717 DEMax= 6.56D-10 State 1 2nd order lowering -0.139882510680E-09 norm 1.47D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000007317168987 Eigenvalues at current iteration: Root 1 : -126.441894061811100 Change is -0.000000000604089 DEMax= 6.04D-10 State 1 2nd order lowering -0.167801162555E-09 norm 1.57D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000008442757293 Eigenvalues at current iteration: Root 1 : -126.441894062444000 Change is -0.000000000632937 DEMax= 6.33D-10 State 1 2nd order lowering -0.118359821945E-09 norm 1.33D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000005406779431 Eigenvalues at current iteration: Root 1 : -126.441894062809700 Change is -0.000000000365702 DEMax= 3.66D-10 State 1 2nd order lowering -0.772256472206E-10 norm 1.09D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000005127550884 Eigenvalues at current iteration: Root 1 : -126.441894063116000 Change is -0.000000000306315 DEMax= 3.06D-10 State 1 2nd order lowering -0.825990848901E-10 norm 1.11D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000006553462039 Eigenvalues at current iteration: Root 1 : -126.441894063473000 Change is -0.000000000356948 DEMax= 3.57D-10 State 1 2nd order lowering -0.770696928930E-10 norm 1.07D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000005099420818 Eigenvalues at current iteration: Root 1 : -126.441894063730200 Change is -0.000000000257231 DEMax= 2.57D-10 State 1 2nd order lowering -0.567664008150E-10 norm 9.24D-07 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000004395245598 Eigenvalues at current iteration: Root 1 : -126.441894063934500 Change is -0.000000000204338 DEMax= 2.04D-10 State 1 2nd order lowering -0.496880748848E-10 norm 8.66D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000004623571680 Eigenvalues at current iteration: Root 1 : -126.441894064134000 Change is -0.000000000199506 DEMax= 2.00D-10 State 1 2nd order lowering -0.479834238577E-10 norm 8.34D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000003757140598 Eigenvalues at current iteration: Root 1 : -126.441894064313800 Change is -0.000000000179753 DEMax= 1.80D-10 State 1 2nd order lowering -0.276392336551E-10 norm 6.50D-07 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000002523977769 Eigenvalues at current iteration: Root 1 : -126.441894064408900 Change is -0.000000000095085 DEMax= 9.51D-11 State 1 2nd order lowering -0.256953190458E-10 norm 6.19D-07 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000003031734724 Eigenvalues at current iteration: Root 1 : -126.441894064515900 Change is -0.000000000107008 DEMax= 1.07D-10 State 1 2nd order lowering -0.253058708068E-10 norm 6.10D-07 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000002556908278 Eigenvalues at current iteration: Root 1 : -126.441894064602000 Change is -0.000000000086104 DEMax= 8.61D-11 State 1 2nd order lowering -0.166478910645E-10 norm 5.02D-07 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000001789094087 Eigenvalues at current iteration: Root 1 : -126.441894064659100 Change is -0.000000000057128 DEMax= 5.71D-11 State 1 2nd order lowering -0.130210022937E-10 norm 4.46D-07 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000001768538167 Eigenvalues at current iteration: Root 1 : -126.441894064713100 Change is -0.000000000053959 DEMax= 5.40D-11 State 1 2nd order lowering -0.128332926182E-10 norm 4.33D-07 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000001456157947 Eigenvalues at current iteration: Root 1 : -126.441894064756000 Change is -0.000000000042959 DEMax= 4.30D-11 State 1 2nd order lowering -0.710022422165E-11 norm 3.26D-07 Iteration 51 internal iteration 51 dimension is 51 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441894064777100 Change is -0.000000000021060 DEMax= 2.11D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4418940648 Full Convergence on CI vector ITN= 2 MaxIt=*** E= -126.4418940648 DE=-3.44D-04 Acc= 1.00D-10 Lan= 51 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4418941 ( 1) 0.8230364 ( 435)-0.3060746 ( 45)-0.1560422 ( 10)-0.1560422 ( 443)-0.1556150 ( 467) 0.1556150 ( 410) 0.1482984 ( 415)-0.1482984 ( 40) 0.1194214 ( 48) 0.0851172 ( 666) 0.0823494 ( 1275) 0.0823494 ( 1261)-0.0626582 ( 3)-0.0485586 ( 36)-0.0485586 ( 465)-0.0474182 ( 496)-0.0474182 ( 3832) 0.0454788 ( 3837)-0.0454788 ( 1244)-0.0454645 ( 649) 0.0454645 ( 190) 0.0453378 ( 1310)-0.0421221 ( 1499)-0.0368849 ( 795) 0.0368849 ( 172)-0.0343043 ( 3916)-0.0323326 ( 2145)-0.0298552 ( 3746) 0.0281071 ( 3666)-0.0281071 ( 662) 0.0223604 ( 1257)-0.0223604 ( 3620)-0.0221021 ( 3606) 0.0221021 ( 2109) 0.0205361 ( 10189) 0.0199561 ( 10203)-0.0199561 ( 37) 0.0197124 ( 7)-0.0197124 ( 10154)-0.0184867 ( 3577) 0.0182070 ( 3582)-0.0182070 ( 6217)-0.0173716 ( 4951) 0.0173716 ( 2116)-0.0159382 ( 2130) 0.0159382 ( 6235) 0.0149662 ( 4969)-0.0149662 ( 3589) 0.0140025 ( 9878) 0.0138856 ( 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 : -126.441902865268700 DEMax= 0.00D+00 State 1 2nd order lowering -0.450671076422E-06 norm 8.72D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000075562692765 Eigenvalues at current iteration: Root 1 : -126.441904381753400 Change is -0.000001516484730 DEMax= 1.52D-06 State 1 2nd order lowering -0.758310626497E-07 norm 3.72D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000161901018640 Eigenvalues at current iteration: Root 1 : -126.441905081405700 Change is -0.000000699652233 DEMax= 7.00D-07 State 1 2nd order lowering -0.112580660949E-06 norm 4.12D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000115128109315 Eigenvalues at current iteration: Root 1 : -126.441905438385000 Change is -0.000000356979328 DEMax= 3.57D-07 State 1 2nd order lowering -0.298898655111E-07 norm 2.26D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000085968726947 Eigenvalues at current iteration: Root 1 : -126.441905591512900 Change is -0.000000153127942 DEMax= 1.53D-07 State 1 2nd order lowering -0.287875208321E-07 norm 2.14D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000095847934805 Eigenvalues at current iteration: Root 1 : -126.441905721890600 Change is -0.000000130377671 DEMax= 1.30D-07 State 1 2nd order lowering -0.354717071428E-07 norm 2.17D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000069763808040 Eigenvalues at current iteration: Root 1 : -126.441905808046600 Change is -0.000000086155978 DEMax= 8.62D-08 State 1 2nd order lowering -0.125195432642E-07 norm 1.37D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000031437964565 Eigenvalues at current iteration: Root 1 : -126.441905843624200 Change is -0.000000035577600 DEMax= 3.56D-08 State 1 2nd order lowering -0.450130886294E-08 norm 8.60D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000018224303373 Eigenvalues at current iteration: Root 1 : -126.441905863370200 Change is -0.000000019746068 DEMax= 1.97D-08 State 1 2nd order lowering -0.475084166143E-08 norm 8.26D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000019317110831 Eigenvalues at current iteration: Root 1 : -126.441905878026000 Change is -0.000000014655797 DEMax= 1.47D-08 State 1 2nd order lowering -0.322491394065E-08 norm 6.89D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000019512091779 Eigenvalues at current iteration: Root 1 : -126.441905888628000 Change is -0.000000010602008 DEMax= 1.06D-08 State 1 2nd order lowering -0.192477095399E-08 norm 5.39D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000016231916890 Eigenvalues at current iteration: Root 1 : -126.441905894825800 Change is -0.000000006197780 DEMax= 6.20D-09 State 1 2nd order lowering -0.133008069366E-08 norm 4.58D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000023053874948 Eigenvalues at current iteration: Root 1 : -126.441905901179800 Change is -0.000000006354000 DEMax= 6.35D-09 State 1 2nd order lowering -0.209977640008E-08 norm 5.37D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000029140430553 Eigenvalues at current iteration: Root 1 : -126.441905908187900 Change is -0.000000007008040 DEMax= 7.01D-09 State 1 2nd order lowering -0.103394504331E-08 norm 3.99D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000016273554483 Eigenvalues at current iteration: Root 1 : -126.441905911472600 Change is -0.000000003284740 DEMax= 3.28D-09 State 1 2nd order lowering -0.701924471354E-09 norm 3.25D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000014755922200 Eigenvalues at current iteration: Root 1 : -126.441905913969700 Change is -0.000000002497103 DEMax= 2.50D-09 State 1 2nd order lowering -0.681618157679E-09 norm 3.19D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000019704433427 Eigenvalues at current iteration: Root 1 : -126.441905916904700 Change is -0.000000002935010 DEMax= 2.94D-09 State 1 2nd order lowering -0.572745595386E-09 norm 2.86D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000011211189762 Eigenvalues at current iteration: Root 1 : -126.441905918417100 Change is -0.000000001512404 DEMax= 1.51D-09 State 1 2nd order lowering -0.231046765891E-09 norm 1.91D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000007511484149 Eigenvalues at current iteration: Root 1 : -126.441905919270900 Change is -0.000000000853731 DEMax= 8.54D-10 State 1 2nd order lowering -0.239461028730E-09 norm 1.88D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000009633426098 Eigenvalues at current iteration: Root 1 : -126.441905920242200 Change is -0.000000000971326 DEMax= 9.71D-10 State 1 2nd order lowering -0.183730711947E-09 norm 1.65D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000006038270783 Eigenvalues at current iteration: Root 1 : -126.441905920790400 Change is -0.000000000548212 DEMax= 5.48D-10 State 1 2nd order lowering -0.920492090530E-10 norm 1.19D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000003942436364 Eigenvalues at current iteration: Root 1 : -126.441905921099600 Change is -0.000000000309228 DEMax= 3.09D-10 State 1 2nd order lowering -0.710345264698E-10 norm 1.04D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000004126365516 Eigenvalues at current iteration: Root 1 : -126.441905921381400 Change is -0.000000000281787 DEMax= 2.82D-10 State 1 2nd order lowering -0.748089697313E-10 norm 1.06D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000004982257281 Eigenvalues at current iteration: Root 1 : -126.441905921690600 Change is -0.000000000309200 DEMax= 3.09D-10 State 1 2nd order lowering -0.594663919174E-10 norm 9.40D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000003241886422 Eigenvalues at current iteration: Root 1 : -126.441905921876000 Change is -0.000000000185423 DEMax= 1.85D-10 State 1 2nd order lowering -0.412450937442E-10 norm 8.00D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000003513798940 Eigenvalues at current iteration: Root 1 : -126.441905922061200 Change is -0.000000000185196 DEMax= 1.85D-10 State 1 2nd order lowering -0.460242584311E-10 norm 8.25D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000003421214124 Eigenvalues at current iteration: Root 1 : -126.441905922233600 Change is -0.000000000172335 DEMax= 1.72D-10 State 1 2nd order lowering -0.369469431268E-10 norm 7.43D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000002719857216 Eigenvalues at current iteration: Root 1 : -126.441905922361300 Change is -0.000000000127699 DEMax= 1.28D-10 State 1 2nd order lowering -0.255319850662E-10 norm 6.23D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000002217704376 Eigenvalues at current iteration: Root 1 : -126.441905922452800 Change is -0.000000000091546 DEMax= 9.15D-11 State 1 2nd order lowering -0.214035182138E-10 norm 5.64D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000002108940098 Eigenvalues at current iteration: Root 1 : -126.441905922530400 Change is -0.000000000077563 DEMax= 7.76D-11 State 1 2nd order lowering -0.139055236373E-10 norm 4.52D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000001219428504 Eigenvalues at current iteration: Root 1 : -126.441905922570000 Change is -0.000000000039677 DEMax= 3.97D-11 State 1 2nd order lowering -0.762199746457E-11 norm 3.42D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000001003946622 Eigenvalues at current iteration: Root 1 : -126.441905922597500 Change is -0.000000000027470 DEMax= 2.75D-11 State 1 2nd order lowering -0.686527653677E-11 norm 3.19D-07 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000001080586637 Eigenvalues at current iteration: Root 1 : -126.441905922623200 Change is -0.000000000025707 DEMax= 2.57D-11 State 1 2nd order lowering -0.537932233923E-11 norm 2.79D-07 Iteration 34 internal iteration 34 dimension is 34 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441905922638600 Change is -0.000000000015362 DEMax= 1.54D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419059226 Full Convergence on CI vector ITN= 3 MaxIt=*** E= -126.4419059226 DE=-1.19D-05 Acc= 1.00D-10 Lan= 34 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419059 ( 1)-0.8230083 ( 435) 0.3056870 ( 45) 0.1561611 ( 10) 0.1561611 ( 467)-0.1557035 ( 443) 0.1557035 ( 415) 0.1484228 ( 410)-0.1484228 ( 40)-0.1194897 ( 48)-0.0852331 ( 1275)-0.0823744 ( 666)-0.0823744 ( 1261) 0.0626647 ( 3) 0.0486133 ( 36) 0.0486133 ( 465) 0.0474772 ( 496) 0.0474772 ( 649)-0.0455300 ( 1244) 0.0455300 ( 3837) 0.0454587 ( 3832)-0.0454587 ( 190)-0.0453798 ( 1310) 0.0421508 ( 1499) 0.0369350 ( 795)-0.0369350 ( 172) 0.0342566 ( 3916) 0.0322856 ( 2145) 0.0298888 ( 3746)-0.0281136 ( 3666) 0.0281136 ( 662)-0.0223430 ( 1257) 0.0223430 ( 3620) 0.0220947 ( 3606)-0.0220947 ( 2109)-0.0205139 ( 10203) 0.0199372 ( 10189)-0.0199372 ( 37)-0.0195647 ( 7) 0.0195647 ( 10154) 0.0184948 ( 3582) 0.0181872 ( 3577)-0.0181872 ( 4951)-0.0173451 ( 6217) 0.0173451 ( 2130)-0.0159375 ( 2116) 0.0159375 ( 6235)-0.0149648 ( 4969) 0.0149648 ( 407)-0.0141378 ( 3589)-0.0140180 ( 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 : -126.441907915778900 DEMax= 0.00D+00 State 1 2nd order lowering -0.356485987682E-07 norm 2.55D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000023025900336 Eigenvalues at current iteration: Root 1 : -126.441908135941900 Change is -0.000000220163017 DEMax= 2.20D-07 State 1 2nd order lowering -0.353272979600E-07 norm 2.33D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000020075765172 Eigenvalues at current iteration: Root 1 : -126.441908263704100 Change is -0.000000127762249 DEMax= 1.28D-07 State 1 2nd order lowering -0.951601714771E-08 norm 1.23D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000009653390311 Eigenvalues at current iteration: Root 1 : -126.441908292828900 Change is -0.000000029124777 DEMax= 2.91D-08 State 1 2nd order lowering -0.244469196688E-08 norm 6.51D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000014277752507 Eigenvalues at current iteration: Root 1 : -126.441908306601200 Change is -0.000000013772265 DEMax= 1.38D-08 State 1 2nd order lowering -0.477612906802E-08 norm 8.01D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000019358789789 Eigenvalues at current iteration: Root 1 : -126.441908321012100 Change is -0.000000014410958 DEMax= 1.44D-08 State 1 2nd order lowering -0.332569012289E-08 norm 6.88D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000015781035688 Eigenvalues at current iteration: Root 1 : -126.441908330415500 Change is -0.000000009403365 DEMax= 9.40D-09 State 1 2nd order lowering -0.120347705724E-08 norm 4.45D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000012916696530 Eigenvalues at current iteration: Root 1 : -126.441908335859800 Change is -0.000000005444292 DEMax= 5.44D-09 State 1 2nd order lowering -0.130183827528E-08 norm 4.37D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000012612014107 Eigenvalues at current iteration: Root 1 : -126.441908340274200 Change is -0.000000004414375 DEMax= 4.41D-09 State 1 2nd order lowering -0.109175487005E-08 norm 3.96D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000011514455311 Eigenvalues at current iteration: Root 1 : -126.441908343797900 Change is -0.000000003523766 DEMax= 3.52D-09 State 1 2nd order lowering -0.492524550387E-09 norm 2.72D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000005447972496 Eigenvalues at current iteration: Root 1 : -126.441908345207200 Change is -0.000000001409290 DEMax= 1.41D-09 State 1 2nd order lowering -0.280748166517E-09 norm 2.13D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000008687556358 Eigenvalues at current iteration: Root 1 : -126.441908346761600 Change is -0.000000001554355 DEMax= 1.55D-09 State 1 2nd order lowering -0.465400384552E-09 norm 2.51D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000008948809268 Eigenvalues at current iteration: Root 1 : -126.441908348131300 Change is -0.000000001369727 DEMax= 1.37D-09 State 1 2nd order lowering -0.201568007908E-09 norm 1.79D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000006356387416 Eigenvalues at current iteration: Root 1 : -126.441908348892300 Change is -0.000000000760963 DEMax= 7.61D-10 State 1 2nd order lowering -0.157652243690E-09 norm 1.54D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000005684892823 Eigenvalues at current iteration: Root 1 : -126.441908349441300 Change is -0.000000000549065 DEMax= 5.49D-10 State 1 2nd order lowering -0.141337371533E-09 norm 1.45D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000006801713229 Eigenvalues at current iteration: Root 1 : -126.441908349994800 Change is -0.000000000553484 DEMax= 5.53D-10 State 1 2nd order lowering -0.102923489506E-09 norm 1.23D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000004300821900 Eigenvalues at current iteration: Root 1 : -126.441908350291300 Change is -0.000000000296509 DEMax= 2.97D-10 State 1 2nd order lowering -0.514739169371E-10 norm 8.92D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000003380906598 Eigenvalues at current iteration: Root 1 : -126.441908350474800 Change is -0.000000000183533 DEMax= 1.84D-10 State 1 2nd order lowering -0.425924273027E-10 norm 7.97D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000003518192947 Eigenvalues at current iteration: Root 1 : -126.441908350629900 Change is -0.000000000155055 DEMax= 1.55D-10 State 1 2nd order lowering -0.358497665901E-10 norm 7.32D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000003537229948 Eigenvalues at current iteration: Root 1 : -126.441908350760400 Change is -0.000000000130541 DEMax= 1.31D-10 State 1 2nd order lowering -0.246746781715E-10 norm 6.06D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000002503160909 Eigenvalues at current iteration: Root 1 : -126.441908350837400 Change is -0.000000000076980 DEMax= 7.70D-11 State 1 2nd order lowering -0.153472278820E-10 norm 4.89D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000002530128168 Eigenvalues at current iteration: Root 1 : -126.441908350900800 Change is -0.000000000063366 DEMax= 6.34D-11 State 1 2nd order lowering -0.183203267979E-10 norm 5.18D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000003378455295 Eigenvalues at current iteration: Root 1 : -126.441908350975700 Change is -0.000000000074891 DEMax= 7.49D-11 State 1 2nd order lowering -0.143295805450E-10 norm 4.61D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000002205957034 Eigenvalues at current iteration: Root 1 : -126.441908351019900 Change is -0.000000000044238 DEMax= 4.42D-11 State 1 2nd order lowering -0.106133117685E-10 norm 4.00D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000002309678615 Eigenvalues at current iteration: Root 1 : -126.441908351062200 Change is -0.000000000042235 DEMax= 4.22D-11 State 1 2nd order lowering -0.903791711762E-11 norm 3.67D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000001816329039 Eigenvalues at current iteration: Root 1 : -126.441908351093300 Change is -0.000000000031108 DEMax= 3.11D-11 State 1 2nd order lowering -0.712926749162E-11 norm 3.23D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000001413059111 Eigenvalues at current iteration: Root 1 : -126.441908351116600 Change is -0.000000000023377 DEMax= 2.34D-11 State 1 2nd order lowering -0.453393491597E-11 norm 2.64D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000001035496489 Eigenvalues at current iteration: Root 1 : -126.441908351133300 Change is -0.000000000016655 DEMax= 1.67D-11 State 1 2nd order lowering -0.442188225775E-11 norm 2.55D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000001020372316 Eigenvalues at current iteration: Root 1 : -126.441908351149900 Change is -0.000000000016641 DEMax= 1.66D-11 State 1 2nd order lowering -0.314316092722E-11 norm 2.14D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441908351159000 Change is -0.000000000009067 DEMax= 9.07D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419083512 Full Convergence on CI vector ITN= 4 MaxIt=*** E= -126.4419083512 DE=-2.43D-06 Acc= 1.00D-10 Lan= 30 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419084 ( 1) 0.8230081 ( 435)-0.3055323 ( 45)-0.1562088 ( 10)-0.1562088 ( 443)-0.1557286 ( 467) 0.1557286 ( 410) 0.1484687 ( 415)-0.1484687 ( 40) 0.1195251 ( 48) 0.0852705 ( 666) 0.0823720 ( 1275) 0.0823720 ( 1261)-0.0626625 ( 3)-0.0486242 ( 36)-0.0486242 ( 496)-0.0474954 ( 465)-0.0474954 ( 1244)-0.0455499 ( 649) 0.0455499 ( 3832) 0.0454539 ( 3837)-0.0454539 ( 190) 0.0453889 ( 1310)-0.0421511 ( 1499)-0.0369445 ( 795) 0.0369445 ( 172)-0.0342546 ( 3916)-0.0322725 ( 2145)-0.0298868 ( 3666)-0.0281133 ( 3746) 0.0281133 ( 662) 0.0223440 ( 1257)-0.0223440 ( 3620)-0.0220880 ( 3606) 0.0220880 ( 2109) 0.0205114 ( 10189) 0.0199289 ( 10203)-0.0199289 ( 7)-0.0194407 ( 37) 0.0194407 ( 10154)-0.0184987 ( 3577) 0.0181761 ( 3582)-0.0181761 ( 6217)-0.0173406 ( 4951) 0.0173406 ( 2116)-0.0159530 ( 2130) 0.0159530 ( 6235) 0.0149640 ( 4969)-0.0149640 ( 407) 0.0142808 ( 3589) 0.0140166 ( 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 : -126.441909164111900 DEMax= 0.00D+00 State 1 2nd order lowering -0.177421708260E-07 norm 1.80D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000017818943905 Eigenvalues at current iteration: Root 1 : -126.441909271563400 Change is -0.000000107451527 DEMax= 1.07D-07 State 1 2nd order lowering -0.169361271759E-07 norm 1.61D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000014549646905 Eigenvalues at current iteration: Root 1 : -126.441909330147000 Change is -0.000000058583566 DEMax= 5.86D-08 State 1 2nd order lowering -0.393195374179E-08 norm 7.84D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000004733763316 Eigenvalues at current iteration: Root 1 : -126.441909341105200 Change is -0.000000010958274 DEMax= 1.10D-08 State 1 2nd order lowering -0.587781991254E-09 norm 3.19D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000004215390019 Eigenvalues at current iteration: Root 1 : -126.441909343945200 Change is -0.000000002839926 DEMax= 2.84D-09 State 1 2nd order lowering -0.926166698889E-09 norm 3.54D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000005946073659 Eigenvalues at current iteration: Root 1 : -126.441909346708200 Change is -0.000000002763073 DEMax= 2.76D-09 State 1 2nd order lowering -0.586441499313E-09 norm 2.90D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000004886957350 Eigenvalues at current iteration: Root 1 : -126.441909348329500 Change is -0.000000001621260 DEMax= 1.62D-09 State 1 2nd order lowering -0.215101829237E-09 norm 1.88D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000004793293008 Eigenvalues at current iteration: Root 1 : -126.441909349298300 Change is -0.000000000968839 DEMax= 9.69D-10 State 1 2nd order lowering -0.238534356828E-09 norm 1.89D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000005852377759 Eigenvalues at current iteration: Root 1 : -126.441909350219900 Change is -0.000000000921560 DEMax= 9.22D-10 State 1 2nd order lowering -0.241102863348E-09 norm 1.85D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000005617764563 Eigenvalues at current iteration: Root 1 : -126.441909350983500 Change is -0.000000000763620 DEMax= 7.64D-10 State 1 2nd order lowering -0.118034967783E-09 norm 1.32D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000002771939355 Eigenvalues at current iteration: Root 1 : -126.441909351302100 Change is -0.000000000318593 DEMax= 3.19D-10 State 1 2nd order lowering -0.608956032123E-10 norm 9.87D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000003537569562 Eigenvalues at current iteration: Root 1 : -126.441909351593400 Change is -0.000000000291308 DEMax= 2.91D-10 State 1 2nd order lowering -0.925090159011E-10 norm 1.12D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000004119614082 Eigenvalues at current iteration: Root 1 : -126.441909351883000 Change is -0.000000000289546 DEMax= 2.90D-10 State 1 2nd order lowering -0.372872411158E-10 norm 7.67D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000002405390295 Eigenvalues at current iteration: Root 1 : -126.441909352012200 Change is -0.000000000129262 DEMax= 1.29D-10 State 1 2nd order lowering -0.282452822047E-10 norm 6.53D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000002507403338 Eigenvalues at current iteration: Root 1 : -126.441909352117500 Change is -0.000000000105331 DEMax= 1.05D-10 State 1 2nd order lowering -0.293548091267E-10 norm 6.60D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000003487630740 Eigenvalues at current iteration: Root 1 : -126.441909352241000 Change is -0.000000000123435 DEMax= 1.23D-10 State 1 2nd order lowering -0.235310705815E-10 norm 5.83D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000002128612459 Eigenvalues at current iteration: Root 1 : -126.441909352305900 Change is -0.000000000064887 DEMax= 6.49D-11 State 1 2nd order lowering -0.108865117703E-10 norm 4.14D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001802736667 Eigenvalues at current iteration: Root 1 : -126.441909352349300 Change is -0.000000000043443 DEMax= 4.34D-11 State 1 2nd order lowering -0.112681088485E-10 norm 4.03D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001853498261 Eigenvalues at current iteration: Root 1 : -126.441909352387100 Change is -0.000000000037829 DEMax= 3.78D-11 State 1 2nd order lowering -0.729443700555E-11 norm 3.32D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001479308233 Eigenvalues at current iteration: Root 1 : -126.441909352412100 Change is -0.000000000024954 DEMax= 2.50D-11 State 1 2nd order lowering -0.438517661974E-11 norm 2.56D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441909352425800 Change is -0.000000000013728 DEMax= 1.37D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419093524 Full Convergence on CI vector ITN= 5 MaxIt=*** E= -126.4419093524 DE=-1.00D-06 Acc= 1.00D-10 Lan= 21 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419094 ( 1) 0.8230028 ( 435)-0.3054712 ( 45)-0.1562336 ( 10)-0.1562336 ( 443)-0.1557418 ( 467) 0.1557418 ( 415)-0.1484892 ( 410) 0.1484892 ( 40) 0.1195470 ( 48) 0.0852856 ( 666) 0.0823688 ( 1275) 0.0823688 ( 1261)-0.0626631 ( 3)-0.0486202 ( 36)-0.0486202 ( 465)-0.0474998 ( 496)-0.0474998 ( 649) 0.0455567 ( 1244)-0.0455567 ( 3832) 0.0454532 ( 3837)-0.0454532 ( 190) 0.0453901 ( 1310)-0.0421472 ( 795) 0.0369457 ( 1499)-0.0369457 ( 172)-0.0342614 ( 3916)-0.0322677 ( 2145)-0.0298781 ( 3666)-0.0281132 ( 3746) 0.0281132 ( 1257)-0.0223469 ( 662) 0.0223469 ( 3620)-0.0220851 ( 3606) 0.0220851 ( 2109) 0.0205159 ( 10189) 0.0199257 ( 10203)-0.0199257 ( 37) 0.0194037 ( 7)-0.0194037 ( 10154)-0.0185004 ( 3577) 0.0181694 ( 3582)-0.0181694 ( 4951) 0.0173400 ( 6217)-0.0173400 ( 2130) 0.0159623 ( 2116)-0.0159623 ( 6235) 0.0149642 ( 4969)-0.0149642 ( 407) 0.0143422 ( 3589) 0.0140146 ( 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 : -126.441909773674600 DEMax= 0.00D+00 State 1 2nd order lowering -0.100106686871E-07 norm 1.35D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000015472617271 Eigenvalues at current iteration: Root 1 : -126.441909835616200 Change is -0.000000061941677 DEMax= 6.19D-08 State 1 2nd order lowering -0.964444418376E-08 norm 1.21D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000011969720236 Eigenvalues at current iteration: Root 1 : -126.441909868016100 Change is -0.000000032399868 DEMax= 3.24D-08 State 1 2nd order lowering -0.212536036979E-08 norm 5.74D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003259119157 Eigenvalues at current iteration: Root 1 : -126.441909873707000 Change is -0.000000005690922 DEMax= 5.69D-09 State 1 2nd order lowering -0.303349921488E-09 norm 2.22D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001392360243 Eigenvalues at current iteration: Root 1 : -126.441909874667100 Change is -0.000000000960100 DEMax= 9.60D-10 State 1 2nd order lowering -0.353787162504E-09 norm 2.20D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000003072155288 Eigenvalues at current iteration: Root 1 : -126.441909875948700 Change is -0.000000001281592 DEMax= 1.28D-09 State 1 2nd order lowering -0.190966322141E-09 norm 1.69D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000002203258017 Eigenvalues at current iteration: Root 1 : -126.441909876504200 Change is -0.000000000555502 DEMax= 5.56D-10 State 1 2nd order lowering -0.696747583082E-10 norm 1.05D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001936062541 Eigenvalues at current iteration: Root 1 : -126.441909876749600 Change is -0.000000000245407 DEMax= 2.45D-10 State 1 2nd order lowering -0.660899514410E-10 norm 9.84D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000002895448689 Eigenvalues at current iteration: Root 1 : -126.441909876998000 Change is -0.000000000248406 DEMax= 2.48D-10 State 1 2nd order lowering -0.630568067515E-10 norm 9.63D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000003503291132 Eigenvalues at current iteration: Root 1 : -126.441909877231400 Change is -0.000000000233314 DEMax= 2.33D-10 State 1 2nd order lowering -0.370595624854E-10 norm 7.40D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000002002330170 Eigenvalues at current iteration: Root 1 : -126.441909877333400 Change is -0.000000000102062 DEMax= 1.02D-10 State 1 2nd order lowering -0.205670780377E-10 norm 5.67D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002315160850 Eigenvalues at current iteration: Root 1 : -126.441909877419500 Change is -0.000000000086118 DEMax= 8.61D-11 State 1 2nd order lowering -0.279282976834E-10 norm 6.27D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000003279350493 Eigenvalues at current iteration: Root 1 : -126.441909877523700 Change is -0.000000000104180 DEMax= 1.04D-10 State 1 2nd order lowering -0.141675864874E-10 norm 4.63D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001562091049 Eigenvalues at current iteration: Root 1 : -126.441909877564000 Change is -0.000000000040245 DEMax= 4.02D-11 State 1 2nd order lowering -0.997258920959E-11 norm 3.86D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001800723487 Eigenvalues at current iteration: Root 1 : -126.441909877601500 Change is -0.000000000037531 DEMax= 3.75D-11 State 1 2nd order lowering -0.958991583864E-11 norm 3.81D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000002391601313 Eigenvalues at current iteration: Root 1 : -126.441909877643900 Change is -0.000000000042377 DEMax= 4.24D-11 State 1 2nd order lowering -0.987327683909E-11 norm 3.74D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001764067409 Eigenvalues at current iteration: Root 1 : -126.441909877671900 Change is -0.000000000027995 DEMax= 2.80D-11 State 1 2nd order lowering -0.454820972242E-11 norm 2.70D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001430105746 Eigenvalues at current iteration: Root 1 : -126.441909877690900 Change is -0.000000000019071 DEMax= 1.91D-11 State 1 2nd order lowering -0.534594282277E-11 norm 2.78D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001638941483 Eigenvalues at current iteration: Root 1 : -126.441909877710400 Change is -0.000000000019455 DEMax= 1.95D-11 State 1 2nd order lowering -0.377462116664E-11 norm 2.34D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001011052780 Eigenvalues at current iteration: Root 1 : -126.441909877721200 Change is -0.000000000010814 DEMax= 1.08D-11 State 1 2nd order lowering -0.219768852724E-11 norm 1.82D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441909877728600 Change is -0.000000000007404 DEMax= 7.40D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419098777 Full Convergence on CI vector ITN= 6 MaxIt=*** E= -126.4419098777 DE=-5.25D-07 Acc= 1.00D-10 Lan= 21 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419099 ( 1) 0.8229948 ( 435)-0.3054486 ( 10)-0.1562478 ( 45)-0.1562478 ( 467) 0.1557499 ( 443)-0.1557499 ( 410) 0.1484992 ( 415)-0.1484992 ( 40) 0.1195624 ( 48) 0.0852922 ( 666) 0.0823675 ( 1275) 0.0823675 ( 1261)-0.0626659 ( 36)-0.0486152 ( 3)-0.0486152 ( 496)-0.0475011 ( 465)-0.0475011 ( 649) 0.0455592 ( 1244)-0.0455592 ( 3837)-0.0454532 ( 3832) 0.0454532 ( 190) 0.0453900 ( 1310)-0.0421430 ( 795) 0.0369449 ( 1499)-0.0369449 ( 172)-0.0342702 ( 3916)-0.0322653 ( 2145)-0.0298707 ( 3746) 0.0281129 ( 3666)-0.0281129 ( 662) 0.0223498 ( 1257)-0.0223498 ( 3606) 0.0220836 ( 3620)-0.0220836 ( 2109) 0.0205228 ( 10189) 0.0199247 ( 10203)-0.0199247 ( 7)-0.0193956 ( 37) 0.0193956 ( 10154)-0.0185010 ( 3577) 0.0181657 ( 3582)-0.0181657 ( 4951) 0.0173403 ( 6217)-0.0173403 ( 2116)-0.0159679 ( 2130) 0.0159679 ( 4969)-0.0149646 ( 6235) 0.0149646 ( 407) 0.0143863 ( 3589) 0.0140128 ( 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 : -126.441910113240000 DEMax= 0.00D+00 State 1 2nd order lowering -0.582979748605E-08 norm 1.03D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000012986629632 Eigenvalues at current iteration: Root 1 : -126.441910150209900 Change is -0.000000036969851 DEMax= 3.70D-08 State 1 2nd order lowering -0.567437145396E-08 norm 9.29D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000009587453872 Eigenvalues at current iteration: Root 1 : -126.441910168914600 Change is -0.000000018704668 DEMax= 1.87D-08 State 1 2nd order lowering -0.119300116514E-08 norm 4.30D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002502259939 Eigenvalues at current iteration: Root 1 : -126.441910172127700 Change is -0.000000003213188 DEMax= 3.21D-09 State 1 2nd order lowering -0.144859706213E-09 norm 1.57D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001295551349 Eigenvalues at current iteration: Root 1 : -126.441910172716400 Change is -0.000000000588656 DEMax= 5.89D-10 State 1 2nd order lowering -0.197339347079E-09 norm 1.62D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000001724882886 Eigenvalues at current iteration: Root 1 : -126.441910173285600 Change is -0.000000000569244 DEMax= 5.69D-10 State 1 2nd order lowering -0.892269846957E-10 norm 1.14D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001022547120 Eigenvalues at current iteration: Root 1 : -126.441910173519000 Change is -0.000000000233356 DEMax= 2.33D-10 State 1 2nd order lowering -0.285680289173E-10 norm 6.73D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910173616500 Change is -0.000000000097501 DEMax= 9.75D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419101736 Full Convergence on CI vector ITN= 7 MaxIt=*** E= -126.4419101736 DE=-2.96D-07 Acc= 1.00D-10 Lan= 8 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419102 ( 1)-0.8229889 ( 435) 0.3054447 ( 10) 0.1562548 ( 45) 0.1562548 ( 467)-0.1557518 ( 443) 0.1557518 ( 410)-0.1485029 ( 415) 0.1485029 ( 40)-0.1195711 ( 48)-0.0852938 ( 1275)-0.0823677 ( 666)-0.0823677 ( 1261) 0.0626683 ( 36) 0.0486136 ( 3) 0.0486136 ( 465) 0.0475008 ( 496) 0.0475008 ( 1244) 0.0455590 ( 649)-0.0455590 ( 3837) 0.0454541 ( 3832)-0.0454541 ( 190)-0.0453886 ( 1310) 0.0421411 ( 1499) 0.0369439 ( 795)-0.0369439 ( 172) 0.0342773 ( 3916) 0.0322637 ( 2145) 0.0298649 ( 3666) 0.0281127 ( 3746)-0.0281127 ( 1257) 0.0223526 ( 662)-0.0223526 ( 3620) 0.0220832 ( 3606)-0.0220832 ( 2109)-0.0205273 ( 10203) 0.0199248 ( 10189)-0.0199248 ( 7) 0.0193983 ( 37)-0.0193983 ( 10154) 0.0185012 ( 3582) 0.0181635 ( 3577)-0.0181635 ( 6217) 0.0173414 ( 4951)-0.0173414 ( 2130)-0.0159713 ( 2116) 0.0159713 ( 4969) 0.0149649 ( 6235)-0.0149649 ( 407)-0.0143929 ( 3589)-0.0140110 ( 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 : -126.441910308102700 DEMax= 0.00D+00 State 1 2nd order lowering -0.343460174897E-08 norm 7.93D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000010270044400 Eigenvalues at current iteration: Root 1 : -126.441910330013300 Change is -0.000000021910552 DEMax= 2.19D-08 State 1 2nd order lowering -0.349104897609E-08 norm 7.24D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000007246860869 Eigenvalues at current iteration: Root 1 : -126.441910340771800 Change is -0.000000010758527 DEMax= 1.08D-08 State 1 2nd order lowering -0.999065596513E-09 norm 3.75D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001504274010 Eigenvalues at current iteration: Root 1 : -126.441910342751800 Change is -0.000000001979984 DEMax= 1.98D-09 State 1 2nd order lowering -0.272637231656E-09 norm 1.95D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001048385775 Eigenvalues at current iteration: Root 1 : -126.441910343312700 Change is -0.000000000560874 DEMax= 5.61D-10 State 1 2nd order lowering -0.946064449655E-10 norm 1.26D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000001914043474 Eigenvalues at current iteration: Root 1 : -126.441910343881300 Change is -0.000000000568576 DEMax= 5.69D-10 State 1 2nd order lowering -0.128160785706E-09 norm 1.31D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001250001663 Eigenvalues at current iteration: Root 1 : -126.441910344169300 Change is -0.000000000288026 DEMax= 2.88D-10 State 1 2nd order lowering -0.387466712650E-10 norm 7.77D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910344297400 Change is -0.000000000128125 DEMax= 1.28D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419103443 Full Convergence on CI vector ITN= 8 MaxIt=*** E= -126.4419103443 DE=-1.71D-07 Acc= 1.00D-10 Lan= 8 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419103 ( 1)-0.8229832 ( 435) 0.3054397 ( 45) 0.1562617 ( 10) 0.1562617 ( 443) 0.1557551 ( 467)-0.1557551 ( 410)-0.1485069 ( 415) 0.1485069 ( 40)-0.1195793 ( 48)-0.0852960 ( 666)-0.0823674 ( 1275)-0.0823674 ( 1261) 0.0626706 ( 36) 0.0486109 ( 3) 0.0486109 ( 465) 0.0475003 ( 496) 0.0475003 ( 649)-0.0455593 ( 1244) 0.0455593 ( 3837) 0.0454543 ( 3832)-0.0454543 ( 190)-0.0453878 ( 1310) 0.0421386 ( 795)-0.0369428 ( 1499) 0.0369428 ( 172) 0.0342834 ( 3916) 0.0322625 ( 2145) 0.0298598 ( 3746)-0.0281126 ( 3666) 0.0281126 ( 662)-0.0223547 ( 1257) 0.0223547 ( 3606)-0.0220826 ( 3620) 0.0220826 ( 2109)-0.0205320 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 7) 0.0194005 ( 37)-0.0194005 ( 10154) 0.0185012 ( 3577)-0.0181624 ( 3582) 0.0181624 ( 6217) 0.0173417 ( 4951)-0.0173417 ( 2130)-0.0159750 ( 2116) 0.0159750 ( 4969) 0.0149652 ( 6235)-0.0149652 ( 407)-0.0144012 ( 3589)-0.0140097 ( 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 : -126.441910422576600 DEMax= 0.00D+00 State 1 2nd order lowering -0.203030255612E-08 norm 6.10D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000008188644436 Eigenvalues at current iteration: Root 1 : -126.441910435644000 Change is -0.000000013067364 DEMax= 1.31D-08 State 1 2nd order lowering -0.207157207571E-08 norm 5.57D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000005697451967 Eigenvalues at current iteration: Root 1 : -126.441910442004600 Change is -0.000000006360651 DEMax= 6.36D-09 State 1 2nd order lowering -0.559787541932E-09 norm 2.81D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001125134269 Eigenvalues at current iteration: Root 1 : -126.441910443122800 Change is -0.000000001118181 DEMax= 1.12D-09 State 1 2nd order lowering -0.164021702201E-09 norm 1.52D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910443490600 Change is -0.000000000367791 DEMax= 3.68D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419104435 Full Convergence on CI vector ITN= 9 MaxIt=*** E= -126.4419104435 DE=-9.92D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419104 ( 1) 0.8229806 ( 435)-0.3054375 ( 10)-0.1562646 ( 45)-0.1562646 ( 443)-0.1557567 ( 467) 0.1557567 ( 410) 0.1485086 ( 415)-0.1485086 ( 40) 0.1195827 ( 48) 0.0852970 ( 1275) 0.0823671 ( 666) 0.0823671 ( 1261)-0.0626714 ( 36)-0.0486094 ( 3)-0.0486094 ( 465)-0.0474999 ( 496)-0.0474999 ( 1244)-0.0455594 ( 649) 0.0455594 ( 3837)-0.0454545 ( 3832) 0.0454545 ( 190) 0.0453874 ( 1310)-0.0421374 ( 795) 0.0369422 ( 1499)-0.0369422 ( 172)-0.0342858 ( 3916)-0.0322618 ( 2145)-0.0298575 ( 3746) 0.0281127 ( 3666)-0.0281127 ( 1257)-0.0223558 ( 662) 0.0223558 ( 3620)-0.0220823 ( 3606) 0.0220823 ( 2109) 0.0205339 ( 10203)-0.0199246 ( 10189) 0.0199246 ( 7)-0.0194024 ( 37) 0.0194024 ( 10154)-0.0185012 ( 3577) 0.0181620 ( 3582)-0.0181620 ( 4951) 0.0173418 ( 6217)-0.0173418 ( 2130) 0.0159768 ( 2116)-0.0159768 ( 4969)-0.0149653 ( 6235) 0.0149653 ( 407) 0.0144061 ( 3589) 0.0140090 ( 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 : -126.441910487929600 DEMax= 0.00D+00 State 1 2nd order lowering -0.121428431174E-08 norm 4.71D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005807477563 Eigenvalues at current iteration: Root 1 : -126.441910495644600 Change is -0.000000007714959 DEMax= 7.71D-09 State 1 2nd order lowering -0.122914503242E-08 norm 4.31D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000004096850648 Eigenvalues at current iteration: Root 1 : -126.441910499408600 Change is -0.000000003764001 DEMax= 3.76D-09 State 1 2nd order lowering -0.795435094997E-09 norm 3.19D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001707474076 Eigenvalues at current iteration: Root 1 : -126.441910500875700 Change is -0.000000001467086 DEMax= 1.47D-09 State 1 2nd order lowering -0.118270056767E-09 norm 1.34D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001096554491 Eigenvalues at current iteration: Root 1 : -126.441910501178200 Change is -0.000000000302535 DEMax= 3.03D-10 State 1 2nd order lowering -0.527635565679E-10 norm 9.43D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000002292701730 Eigenvalues at current iteration: Root 1 : -126.441910501573200 Change is -0.000000000395048 DEMax= 3.95D-10 State 1 2nd order lowering -0.939686696215E-10 norm 1.12D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001638272782 Eigenvalues at current iteration: Root 1 : -126.441910501792800 Change is -0.000000000219543 DEMax= 2.20D-10 State 1 2nd order lowering -0.368155519344E-10 norm 7.46D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001300546160 Eigenvalues at current iteration: Root 1 : -126.441910501909100 Change is -0.000000000116358 DEMax= 1.16D-10 State 1 2nd order lowering -0.214144725070E-10 norm 5.86D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001714196976 Eigenvalues at current iteration: Root 1 : -126.441910502010900 Change is -0.000000000101764 DEMax= 1.02D-10 State 1 2nd order lowering -0.278318309546E-10 norm 6.42D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002236848859 Eigenvalues at current iteration: Root 1 : -126.441910502120200 Change is -0.000000000109324 DEMax= 1.09D-10 State 1 2nd order lowering -0.213138643906E-10 norm 5.55D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001427880829 Eigenvalues at current iteration: Root 1 : -126.441910502179700 Change is -0.000000000059472 DEMax= 5.95D-11 State 1 2nd order lowering -0.942600884762E-11 norm 3.81D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910502210100 Change is -0.000000000030425 DEMax= 3.04D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105022 Full Convergence on CI vector ITN= 10 MaxIt=*** E= -126.4419105022 DE=-5.87D-08 Acc= 1.00D-10 Lan= 12 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419105 ( 1)-0.8229724 ( 435) 0.3054299 ( 10) 0.1562739 ( 45) 0.1562739 ( 443) 0.1557653 ( 467)-0.1557653 ( 415) 0.1485148 ( 410)-0.1485148 ( 40)-0.1195931 ( 48)-0.0853012 ( 666)-0.0823661 ( 1275)-0.0823661 ( 1261) 0.0626743 ( 36) 0.0486014 ( 3) 0.0486014 ( 465) 0.0474992 ( 496) 0.0474992 ( 649)-0.0455606 ( 1244) 0.0455606 ( 3832)-0.0454534 ( 3837) 0.0454534 ( 190)-0.0453877 ( 1310) 0.0421337 ( 795)-0.0369409 ( 1499) 0.0369409 ( 172) 0.0342919 ( 3916) 0.0322610 ( 2145) 0.0298519 ( 3666) 0.0281125 ( 3746)-0.0281125 ( 662)-0.0223571 ( 1257) 0.0223571 ( 3606)-0.0220815 ( 3620) 0.0220815 ( 2109)-0.0205406 ( 10189)-0.0199240 ( 10203) 0.0199240 ( 7) 0.0194036 ( 37)-0.0194036 ( 10154) 0.0185005 ( 3582) 0.0181613 ( 3577)-0.0181613 ( 6217) 0.0173409 ( 4951)-0.0173409 ( 2130)-0.0159813 ( 2116) 0.0159813 ( 4969) 0.0149660 ( 6235)-0.0149660 ( 407)-0.0144231 ( 3589)-0.0140083 ( 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 : -126.441910529141800 DEMax= 0.00D+00 State 1 2nd order lowering -0.728049986672E-09 norm 3.65D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005523322566 Eigenvalues at current iteration: Root 1 : -126.441910533942500 Change is -0.000000004800739 DEMax= 4.80D-09 State 1 2nd order lowering -0.772917048237E-09 norm 3.37D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003508883965 Eigenvalues at current iteration: Root 1 : -126.441910536127300 Change is -0.000000002184720 DEMax= 2.18D-09 State 1 2nd order lowering -0.256774783670E-09 norm 1.86D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910536601200 Change is -0.000000000473975 DEMax= 4.74D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105366 Full Convergence on CI vector ITN= 11 MaxIt=*** E= -126.4419105366 DE=-3.44D-08 Acc= 1.00D-10 Lan= 4 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419105 ( 1) 0.8229713 ( 435)-0.3054302 ( 10)-0.1562745 ( 45)-0.1562745 ( 443)-0.1557659 ( 467) 0.1557659 ( 415)-0.1485154 ( 410) 0.1485154 ( 40) 0.1195938 ( 48) 0.0853014 ( 666) 0.0823663 ( 1275) 0.0823663 ( 1261)-0.0626746 ( 36)-0.0486004 ( 3)-0.0486004 ( 465)-0.0474991 ( 496)-0.0474991 ( 649) 0.0455603 ( 1244)-0.0455603 ( 3832) 0.0454541 ( 3837)-0.0454541 ( 190) 0.0453871 ( 1310)-0.0421337 ( 795) 0.0369408 ( 1499)-0.0369408 ( 172)-0.0342924 ( 3916)-0.0322608 ( 2145)-0.0298511 ( 3666)-0.0281126 ( 3746) 0.0281126 ( 1257)-0.0223577 ( 662) 0.0223577 ( 3606) 0.0220815 ( 3620)-0.0220815 ( 2109) 0.0205409 ( 10189) 0.0199242 ( 10203)-0.0199242 ( 7)-0.0194050 ( 37) 0.0194050 ( 10154)-0.0185008 ( 3582)-0.0181610 ( 3577) 0.0181610 ( 6217)-0.0173414 ( 4951) 0.0173414 ( 2130) 0.0159815 ( 2116)-0.0159815 ( 4969)-0.0149659 ( 6235) 0.0149659 ( 407) 0.0144240 ( 3589) 0.0140080 ( 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 : -126.441910551794500 DEMax= 0.00D+00 State 1 2nd order lowering -0.464691763483E-09 norm 2.86D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002608333353 Eigenvalues at current iteration: Root 1 : -126.441910553870900 Change is -0.000000002076334 DEMax= 2.08D-09 State 1 2nd order lowering -0.628599343043E-09 norm 2.95D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003489694298 Eigenvalues at current iteration: Root 1 : -126.441910555884300 Change is -0.000000002013451 DEMax= 2.01D-09 State 1 2nd order lowering -0.319638176200E-09 norm 2.02D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001124058989 Eigenvalues at current iteration: Root 1 : -126.441910556437200 Change is -0.000000000552902 DEMax= 5.53D-10 State 1 2nd order lowering -0.354523735772E-10 norm 7.60D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910556555200 Change is -0.000000000117922 DEMax= 1.18D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105566 Full Convergence on CI vector ITN= 12 MaxIt=*** E= -126.4419105566 DE=-2.00D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419106 ( 1)-0.8229690 ( 435) 0.3054306 ( 10) 0.1562761 ( 45) 0.1562761 ( 443) 0.1557671 ( 467)-0.1557671 ( 415) 0.1485165 ( 410)-0.1485165 ( 40)-0.1195958 ( 48)-0.0853018 ( 666)-0.0823666 ( 1275)-0.0823666 ( 1261) 0.0626754 ( 36) 0.0485990 ( 3) 0.0485990 ( 496) 0.0474990 ( 465) 0.0474990 ( 649)-0.0455600 ( 1244) 0.0455600 ( 3832)-0.0454545 ( 3837) 0.0454545 ( 190)-0.0453862 ( 1310) 0.0421334 ( 795)-0.0369406 ( 1499) 0.0369406 ( 172) 0.0342940 ( 3916) 0.0322604 ( 2145) 0.0298494 ( 3746)-0.0281126 ( 3666) 0.0281126 ( 1257) 0.0223586 ( 662)-0.0223586 ( 3606)-0.0220815 ( 3620) 0.0220815 ( 2109)-0.0205420 ( 10189)-0.0199244 ( 10203) 0.0199244 ( 37)-0.0194067 ( 7) 0.0194067 ( 10154) 0.0185009 ( 3582) 0.0181608 ( 3577)-0.0181608 ( 6217) 0.0173419 ( 4951)-0.0173419 ( 2130)-0.0159821 ( 2116) 0.0159821 ( 4969) 0.0149659 ( 6235)-0.0149659 ( 407)-0.0144242 ( 3589)-0.0140075 ( 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 : -126.441910565795000 DEMax= 0.00D+00 State 1 2nd order lowering -0.253802821511E-09 norm 2.15D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002367663487 Eigenvalues at current iteration: Root 1 : -126.441910567285300 Change is -0.000000001490307 DEMax= 1.49D-09 State 1 2nd order lowering -0.255360382125E-09 norm 1.97D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002034482687 Eigenvalues at current iteration: Root 1 : -126.441910568144800 Change is -0.000000000859472 DEMax= 8.59D-10 State 1 2nd order lowering -0.159793521272E-09 norm 1.44D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910568448200 Change is -0.000000000303416 DEMax= 3.03D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105684 Full Convergence on CI vector ITN= 13 MaxIt=*** E= -126.4419105684 DE=-1.19D-08 Acc= 1.00D-10 Lan= 4 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4419106 ( 1) 0.8229671 ( 435)-0.3054310 ( 10)-0.1562774 ( 45)-0.1562774 ( 467) 0.1557683 ( 443)-0.1557683 ( 415)-0.1485175 ( 410) 0.1485175 ( 40) 0.1195975 ( 48) 0.0853022 ( 666) 0.0823669 ( 1275) 0.0823669 ( 1261)-0.0626762 ( 36)-0.0485977 ( 3)-0.0485977 ( 465)-0.0474989 ( 496)-0.0474989 ( 649) 0.0455598 ( 1244)-0.0455598 ( 3832) 0.0454545 ( 3837)-0.0454545 ( 190) 0.0453857 ( 1310)-0.0421330 ( 795) 0.0369404 ( 1499)-0.0369404 ( 172)-0.0342953 ( 3916)-0.0322602 ( 2145)-0.0298481 ( 3746) 0.0281125 ( 3666)-0.0281125 ( 1257)-0.0223592 ( 662) 0.0223592 ( 3606) 0.0220814 ( 3620)-0.0220814 ( 2109) 0.0205432 ( 10203)-0.0199245 ( 10189) 0.0199245 ( 7)-0.0194082 ( 37) 0.0194082 ( 10154)-0.0185008 ( 3582)-0.0181607 ( 3577) 0.0181607 ( 6217)-0.0173420 ( 4951) 0.0173420 ( 2130) 0.0159827 ( 2116)-0.0159827 ( 4969)-0.0149660 ( 6235) 0.0149660 ( 407) 0.0144237 ( 3589) 0.0140072 ( 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 : -126.441910573805500 DEMax= 0.00D+00 State 1 2nd order lowering -0.168667690296E-09 norm 1.71D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001493193980 Eigenvalues at current iteration: Root 1 : -126.441910574482000 Change is -0.000000000676508 DEMax= 6.77D-10 State 1 2nd order lowering -0.201569049381E-09 norm 1.70D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002136257975 Eigenvalues at current iteration: Root 1 : -126.441910575230500 Change is -0.000000000748486 DEMax= 7.48D-10 State 1 2nd order lowering -0.146414948796E-09 norm 1.36D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910575488900 Change is -0.000000000258439 DEMax= 2.58D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105755 Full Convergence on CI vector ITN= 14 MaxIt=*** E= -126.4419105755 DE=-7.04D-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 -126.4419106 ( 1)-0.8229653 ( 435) 0.3054315 ( 10) 0.1562786 ( 45) 0.1562786 ( 443) 0.1557694 ( 467)-0.1557694 ( 410)-0.1485184 ( 415) 0.1485184 ( 40)-0.1195991 ( 48)-0.0853026 ( 666)-0.0823671 ( 1275)-0.0823671 ( 1261) 0.0626770 ( 36) 0.0485964 ( 3) 0.0485964 ( 465) 0.0474988 ( 496) 0.0474988 ( 649)-0.0455597 ( 1244) 0.0455597 ( 3832)-0.0454546 ( 3837) 0.0454546 ( 190)-0.0453852 ( 1310) 0.0421326 ( 795)-0.0369401 ( 1499) 0.0369401 ( 172) 0.0342966 ( 3916) 0.0322599 ( 2145) 0.0298469 ( 3666) 0.0281125 ( 3746)-0.0281125 ( 1257) 0.0223597 ( 662)-0.0223597 ( 3606)-0.0220814 ( 3620) 0.0220814 ( 2109)-0.0205444 ( 10189)-0.0199246 ( 10203) 0.0199246 ( 37)-0.0194097 ( 7) 0.0194097 ( 10154) 0.0185007 ( 3582) 0.0181606 ( 3577)-0.0181606 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159833 ( 2116) 0.0159833 ( 4969) 0.0149661 ( 6235)-0.0149661 ( 407)-0.0144227 ( 3589)-0.0140069 ( 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 : -126.441910578725300 DEMax= 0.00D+00 State 1 2nd order lowering -0.898684306738E-10 norm 1.27D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001336071328 Eigenvalues at current iteration: Root 1 : -126.441910579177900 Change is -0.000000000452658 DEMax= 4.53D-10 State 1 2nd order lowering -0.129012867135E-09 norm 1.35D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001630249975 Eigenvalues at current iteration: Root 1 : -126.441910579626500 Change is -0.000000000448594 DEMax= 4.49D-10 State 1 2nd order lowering -0.649434282145E-10 norm 9.13D-07 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910579735300 Change is -0.000000000108770 DEMax= 1.09D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105797 Full Convergence on CI vector ITN= 15 MaxIt=*** E= -126.4419105797 DE=-4.25D-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 -126.4419106 ( 1) 0.8229637 ( 435)-0.3054319 ( 10)-0.1562798 ( 45)-0.1562798 ( 443)-0.1557706 ( 467) 0.1557706 ( 410) 0.1485192 ( 415)-0.1485192 ( 40) 0.1196006 ( 48) 0.0853030 ( 666) 0.0823672 ( 1275) 0.0823672 ( 1261)-0.0626777 ( 36)-0.0485951 ( 3)-0.0485951 ( 465)-0.0474987 ( 496)-0.0474987 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454545 ( 3832) 0.0454545 ( 190) 0.0453850 ( 1310)-0.0421322 ( 795) 0.0369399 ( 1499)-0.0369399 ( 172)-0.0342976 ( 3916)-0.0322597 ( 2145)-0.0298459 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223600 ( 662) 0.0223600 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205455 ( 10189) 0.0199247 ( 10203)-0.0199247 ( 37) 0.0194111 ( 7)-0.0194111 ( 10154)-0.0185006 ( 3582)-0.0181605 ( 3577) 0.0181605 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159839 ( 2116)-0.0159839 ( 4969)-0.0149662 ( 6235) 0.0149662 ( 407) 0.0144216 ( 3589) 0.0140067 ( 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 : -126.441910581593400 DEMax= 0.00D+00 State 1 2nd order lowering -0.737960065342E-10 norm 1.13D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910581889100 Change is -0.000000000295728 DEMax= 2.96D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105819 Full Convergence on CI vector ITN= 16 MaxIt=*** E= -126.4419105819 DE=-2.15D-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 -126.4419106 ( 1)-0.8229634 ( 435) 0.3054320 ( 10) 0.1562801 ( 45) 0.1562801 ( 443) 0.1557709 ( 467)-0.1557709 ( 410)-0.1485193 ( 415) 0.1485193 ( 40)-0.1196009 ( 48)-0.0853031 ( 666)-0.0823672 ( 1275)-0.0823672 ( 1261) 0.0626778 ( 36) 0.0485948 ( 3) 0.0485948 ( 465) 0.0474986 ( 496) 0.0474986 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454545 ( 3832)-0.0454545 ( 190)-0.0453850 ( 1310) 0.0421321 ( 795)-0.0369399 ( 1499) 0.0369399 ( 172) 0.0342978 ( 3916) 0.0322597 ( 2145) 0.0298457 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 662)-0.0223601 ( 1257) 0.0223601 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205457 ( 10189)-0.0199247 ( 10203) 0.0199247 ( 37)-0.0194115 ( 7) 0.0194115 ( 10154) 0.0185006 ( 3577)-0.0181605 ( 3582) 0.0181605 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159840 ( 2116) 0.0159840 ( 4969) 0.0149662 ( 6235)-0.0149662 ( 407)-0.0144213 ( 3589)-0.0140067 ( 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 : -126.441910582346000 DEMax= 0.00D+00 State 1 2nd order lowering -0.110803528305E-09 norm 1.34D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910582645200 Change is -0.000000000299210 DEMax= 2.99D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105826 Full Convergence on CI vector ITN= 17 MaxIt=*** E= -126.4419105826 DE=-7.56D-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 -126.4419106 ( 1) 0.8229631 ( 435)-0.3054321 ( 10)-0.1562803 ( 45)-0.1562803 ( 443)-0.1557710 ( 467) 0.1557710 ( 410) 0.1485194 ( 415)-0.1485194 ( 40) 0.1196011 ( 48) 0.0853031 ( 666) 0.0823672 ( 1275) 0.0823672 ( 1261)-0.0626779 ( 36)-0.0485946 ( 3)-0.0485946 ( 465)-0.0474986 ( 496)-0.0474986 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454545 ( 3832) 0.0454545 ( 190) 0.0453849 ( 1310)-0.0421320 ( 795) 0.0369399 ( 1499)-0.0369399 ( 172)-0.0342980 ( 3916)-0.0322597 ( 2145)-0.0298456 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 662) 0.0223602 ( 1257)-0.0223602 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205458 ( 10189) 0.0199247 ( 10203)-0.0199247 ( 37) 0.0194117 ( 7)-0.0194117 ( 10154)-0.0185006 ( 3577) 0.0181605 ( 3582)-0.0181605 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159841 ( 2116)-0.0159841 ( 4969)-0.0149662 ( 6235) 0.0149662 ( 407) 0.0144212 ( 3589) 0.0140066 ( 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 : -126.441910582769500 DEMax= 0.00D+00 State 1 2nd order lowering -0.136584916629E-09 norm 1.42D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910583019700 Change is -0.000000000250168 DEMax= 2.50D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105830 Full Convergence on CI vector ITN= 18 MaxIt=*** E= -126.4419105830 DE=-3.75D-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 -126.4419106 ( 1)-0.8229630 ( 435) 0.3054321 ( 10) 0.1562804 ( 45) 0.1562804 ( 443) 0.1557711 ( 467)-0.1557711 ( 410)-0.1485195 ( 415) 0.1485195 ( 40)-0.1196013 ( 48)-0.0853032 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626779 ( 36) 0.0485945 ( 3) 0.0485945 ( 465) 0.0474986 ( 496) 0.0474986 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454545 ( 3832)-0.0454545 ( 190)-0.0453849 ( 1310) 0.0421320 ( 795)-0.0369398 ( 1499) 0.0369398 ( 172) 0.0342981 ( 3916) 0.0322596 ( 2145) 0.0298455 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223602 ( 662)-0.0223602 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205460 ( 10189)-0.0199247 ( 10203) 0.0199247 ( 37)-0.0194118 ( 7) 0.0194118 ( 10154) 0.0185006 ( 3577)-0.0181605 ( 3582) 0.0181605 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159841 ( 2116) 0.0159841 ( 4969) 0.0149662 ( 6235)-0.0149662 ( 407)-0.0144211 ( 3589)-0.0140066 ( 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 : -126.441910583058100 DEMax= 0.00D+00 State 1 2nd order lowering -0.108451319799E-09 norm 1.30D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910583299200 Change is -0.000000000241016 DEMax= 2.41D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105833 Full Convergence on CI vector ITN= 19 MaxIt=*** E= -126.4419105833 DE=-2.79D-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 -126.4419106 ( 1) 0.8229628 ( 435)-0.3054321 ( 10)-0.1562805 ( 45)-0.1562805 ( 443)-0.1557713 ( 467) 0.1557713 ( 410) 0.1485196 ( 415)-0.1485196 ( 40) 0.1196015 ( 48) 0.0853032 ( 666) 0.0823673 ( 1275) 0.0823673 ( 1261)-0.0626780 ( 36)-0.0485943 ( 3)-0.0485943 ( 465)-0.0474985 ( 496)-0.0474985 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454545 ( 3832) 0.0454545 ( 190) 0.0453849 ( 1310)-0.0421319 ( 795) 0.0369398 ( 1499)-0.0369398 ( 172)-0.0342982 ( 3916)-0.0322596 ( 2145)-0.0298454 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223602 ( 662) 0.0223602 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205461 ( 10189) 0.0199247 ( 10203)-0.0199247 ( 37) 0.0194120 ( 7)-0.0194120 ( 10154)-0.0185006 ( 3582)-0.0181604 ( 3577) 0.0181604 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159842 ( 2116)-0.0159842 ( 4969)-0.0149663 ( 6235) 0.0149663 ( 407) 0.0144209 ( 3589) 0.0140066 ( 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 : -126.441910583320200 DEMax= 0.00D+00 State 1 2nd order lowering -0.125393001191E-09 norm 1.35D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910583543200 Change is -0.000000000222997 DEMax= 2.23D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105835 Full Convergence on CI vector ITN= 20 MaxIt=*** E= -126.4419105835 DE=-2.44D-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 -126.4419106 ( 1)-0.8229626 ( 435) 0.3054322 ( 10) 0.1562807 ( 45) 0.1562807 ( 443) 0.1557714 ( 467)-0.1557714 ( 410)-0.1485196 ( 415) 0.1485196 ( 40)-0.1196016 ( 48)-0.0853033 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626781 ( 36) 0.0485941 ( 3) 0.0485941 ( 465) 0.0474985 ( 496) 0.0474985 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454545 ( 3832)-0.0454545 ( 190)-0.0453849 ( 1310) 0.0421319 ( 795)-0.0369398 ( 1499) 0.0369398 ( 172) 0.0342983 ( 3916) 0.0322596 ( 2145) 0.0298453 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223603 ( 662)-0.0223603 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205462 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 37)-0.0194121 ( 7) 0.0194121 ( 10154) 0.0185006 ( 3582) 0.0181604 ( 3577)-0.0181604 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159842 ( 2116) 0.0159842 ( 4969) 0.0149663 ( 6235)-0.0149663 ( 407)-0.0144208 ( 3589)-0.0140066 ( 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 : -126.441910583556400 DEMax= 0.00D+00 State 1 2nd order lowering -0.962673197731E-10 norm 1.22D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910583764000 Change is -0.000000000207649 DEMax= 2.08D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105838 Full Convergence on CI vector ITN= 21 MaxIt=*** E= -126.4419105838 DE=-2.21D-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 -126.4419106 ( 1) 0.8229624 ( 435)-0.3054322 ( 10)-0.1562808 ( 45)-0.1562808 ( 443)-0.1557715 ( 467) 0.1557715 ( 410) 0.1485197 ( 415)-0.1485197 ( 40) 0.1196018 ( 48) 0.0853033 ( 666) 0.0823673 ( 1275) 0.0823673 ( 1261)-0.0626781 ( 36)-0.0485940 ( 3)-0.0485940 ( 465)-0.0474985 ( 496)-0.0474985 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454546 ( 3832) 0.0454546 ( 190) 0.0453849 ( 1310)-0.0421318 ( 795) 0.0369398 ( 1499)-0.0369398 ( 172)-0.0342985 ( 3916)-0.0322596 ( 2145)-0.0298452 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223603 ( 662) 0.0223603 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205463 ( 10203)-0.0199247 ( 10189) 0.0199247 ( 37) 0.0194123 ( 7)-0.0194123 ( 10154)-0.0185006 ( 3582)-0.0181604 ( 3577) 0.0181604 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159843 ( 2116)-0.0159843 ( 4969)-0.0149663 ( 6235) 0.0149663 ( 407) 0.0144207 ( 3589) 0.0140065 ( 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 : -126.441910583793500 DEMax= 0.00D+00 State 1 2nd order lowering -0.103527950620E-09 norm 1.23D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910583977400 Change is -0.000000000183846 DEMax= 1.84D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105840 Full Convergence on CI vector ITN= 22 MaxIt=*** E= -126.4419105840 DE=-2.13D-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 -126.4419106 ( 1)-0.8229623 ( 435) 0.3054322 ( 10) 0.1562809 ( 45) 0.1562809 ( 443) 0.1557716 ( 467)-0.1557716 ( 410)-0.1485198 ( 415) 0.1485198 ( 40)-0.1196019 ( 48)-0.0853034 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626782 ( 36) 0.0485938 ( 3) 0.0485938 ( 465) 0.0474985 ( 496) 0.0474985 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454546 ( 3832)-0.0454546 ( 190)-0.0453849 ( 1310) 0.0421318 ( 795)-0.0369398 ( 1499) 0.0369398 ( 172) 0.0342986 ( 3916) 0.0322595 ( 2145) 0.0298451 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223604 ( 662)-0.0223604 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205464 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 37)-0.0194124 ( 7) 0.0194124 ( 10154) 0.0185006 ( 3582) 0.0181604 ( 3577)-0.0181604 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159844 ( 2116) 0.0159844 ( 4969) 0.0149663 ( 6235)-0.0149663 ( 407)-0.0144206 ( 3589)-0.0140065 ( 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 : -126.441910584003500 DEMax= 0.00D+00 State 1 2nd order lowering -0.775850554622E-10 norm 1.09D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584168100 Change is -0.000000000164661 DEMax= 1.65D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105842 Full Convergence on CI vector ITN= 23 MaxIt=*** E= -126.4419105842 DE=-1.91D-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 -126.4419106 ( 1) 0.8229621 ( 435)-0.3054322 ( 10)-0.1562811 ( 45)-0.1562811 ( 443)-0.1557718 ( 467) 0.1557718 ( 410) 0.1485199 ( 415)-0.1485199 ( 40) 0.1196021 ( 48) 0.0853034 ( 666) 0.0823673 ( 1275) 0.0823673 ( 1261)-0.0626783 ( 36)-0.0485937 ( 3)-0.0485937 ( 465)-0.0474984 ( 496)-0.0474984 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454546 ( 3832) 0.0454546 ( 190) 0.0453849 ( 1310)-0.0421318 ( 795) 0.0369397 ( 1499)-0.0369397 ( 172)-0.0342987 ( 3916)-0.0322595 ( 2145)-0.0298450 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223604 ( 662) 0.0223604 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205465 ( 10203)-0.0199247 ( 10189) 0.0199247 ( 37) 0.0194125 ( 7)-0.0194125 ( 10154)-0.0185005 ( 3582)-0.0181604 ( 3577) 0.0181604 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159844 ( 2116)-0.0159844 ( 4969)-0.0149663 ( 6235) 0.0149663 ( 407) 0.0144205 ( 3589) 0.0140065 ( 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 : -126.441910584199200 DEMax= 0.00D+00 State 1 2nd order lowering -0.808054803525E-10 norm 1.09D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584343700 Change is -0.000000000144453 DEMax= 1.44D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105843 Full Convergence on CI vector ITN= 24 MaxIt=*** E= -126.4419105843 DE=-1.76D-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 -126.4419106 ( 1)-0.8229620 ( 435) 0.3054323 ( 10) 0.1562812 ( 45) 0.1562812 ( 443) 0.1557719 ( 467)-0.1557719 ( 410)-0.1485199 ( 415) 0.1485199 ( 40)-0.1196022 ( 48)-0.0853035 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626783 ( 36) 0.0485935 ( 3) 0.0485935 ( 465) 0.0474984 ( 496) 0.0474984 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454546 ( 3832)-0.0454546 ( 190)-0.0453849 ( 1310) 0.0421317 ( 795)-0.0369397 ( 1499) 0.0369397 ( 172) 0.0342988 ( 3916) 0.0322595 ( 2145) 0.0298449 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223604 ( 662)-0.0223604 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205466 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 37)-0.0194126 ( 7) 0.0194126 ( 10154) 0.0185005 ( 3582) 0.0181604 ( 3577)-0.0181604 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159845 ( 2116) 0.0159845 ( 4969) 0.0149663 ( 6235)-0.0149663 ( 407)-0.0144204 ( 3589)-0.0140065 ( 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 : -126.441910584366600 DEMax= 0.00D+00 State 1 2nd order lowering -0.613655379275E-10 norm 9.72D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584496000 Change is -0.000000000129319 DEMax= 1.29D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105845 Full Convergence on CI vector ITN= 25 MaxIt=*** E= -126.4419105845 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 -126.4419106 ( 1) 0.8229618 ( 435)-0.3054323 ( 10)-0.1562813 ( 45)-0.1562813 ( 443)-0.1557720 ( 467) 0.1557720 ( 410) 0.1485200 ( 415)-0.1485200 ( 40) 0.1196024 ( 48) 0.0853035 ( 666) 0.0823673 ( 1275) 0.0823673 ( 1261)-0.0626784 ( 36)-0.0485934 ( 3)-0.0485934 ( 465)-0.0474984 ( 496)-0.0474984 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454546 ( 3832) 0.0454546 ( 190) 0.0453849 ( 1310)-0.0421317 ( 795) 0.0369397 ( 1499)-0.0369397 ( 172)-0.0342989 ( 3916)-0.0322595 ( 2145)-0.0298448 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223605 ( 662) 0.0223605 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205467 ( 10203)-0.0199247 ( 10189) 0.0199247 ( 37) 0.0194127 ( 7)-0.0194127 ( 10154)-0.0185005 ( 3582)-0.0181603 ( 3577) 0.0181603 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159846 ( 2116)-0.0159846 ( 4969)-0.0149663 ( 6235) 0.0149663 ( 407) 0.0144203 ( 3589) 0.0140064 ( 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 : -126.441910584519900 DEMax= 0.00D+00 State 1 2nd order lowering -0.636034229122E-10 norm 9.66D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584634800 Change is -0.000000000114937 DEMax= 1.15D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105846 Full Convergence on CI vector ITN= 26 MaxIt=*** E= -126.4419105846 DE=-1.39D-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 -126.4419106 ( 1)-0.8229617 ( 435) 0.3054323 ( 10) 0.1562815 ( 45) 0.1562815 ( 443) 0.1557721 ( 467)-0.1557721 ( 410)-0.1485201 ( 415) 0.1485201 ( 40)-0.1196025 ( 48)-0.0853036 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626784 ( 36) 0.0485932 ( 3) 0.0485932 ( 465) 0.0474984 ( 496) 0.0474984 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454546 ( 3832)-0.0454546 ( 190)-0.0453849 ( 1310) 0.0421316 ( 795)-0.0369397 ( 1499) 0.0369397 ( 172) 0.0342990 ( 3916) 0.0322595 ( 2145) 0.0298447 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223605 ( 662)-0.0223605 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205468 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 37)-0.0194127 ( 7) 0.0194127 ( 10154) 0.0185005 ( 3582) 0.0181603 ( 3577)-0.0181603 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159846 ( 2116) 0.0159846 ( 4969) 0.0149663 ( 6235)-0.0149663 ( 407)-0.0144203 ( 3589)-0.0140064 ( 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 : -126.441910584647300 DEMax= 0.00D+00 State 1 2nd order lowering -0.498103199513E-10 norm 8.75D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584751800 Change is -0.000000000104492 DEMax= 1.04D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105848 Full Convergence on CI vector ITN= 27 MaxIt=*** E= -126.4419105848 DE=-1.17D-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 -126.4419106 ( 1) 0.8229615 ( 435)-0.3054323 ( 10)-0.1562816 ( 45)-0.1562816 ( 443)-0.1557722 ( 467) 0.1557722 ( 410) 0.1485201 ( 415)-0.1485201 ( 40) 0.1196027 ( 48) 0.0853036 ( 666) 0.0823673 ( 1275) 0.0823673 ( 1261)-0.0626785 ( 36)-0.0485931 ( 3)-0.0485931 ( 465)-0.0474984 ( 496)-0.0474984 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454546 ( 3832) 0.0454546 ( 190) 0.0453849 ( 1310)-0.0421316 ( 795) 0.0369397 ( 1499)-0.0369397 ( 172)-0.0342991 ( 3916)-0.0322594 ( 2145)-0.0298446 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223605 ( 662) 0.0223605 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205469 ( 10203)-0.0199247 ( 10189) 0.0199247 ( 37) 0.0194128 ( 7)-0.0194128 ( 10154)-0.0185005 ( 3582)-0.0181603 ( 3577) 0.0181603 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159847 ( 2116)-0.0159847 ( 4969)-0.0149663 ( 6235) 0.0149663 ( 407) 0.0144202 ( 3589) 0.0140064 ( 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 : -126.441910584769500 DEMax= 0.00D+00 State 1 2nd order lowering -0.515982341919E-10 norm 8.71D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584863500 Change is -0.000000000094047 DEMax= 9.40D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105849 Full Convergence on CI vector ITN= 28 MaxIt=*** E= -126.4419105849 DE=-1.12D-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 -126.4419106 ( 1)-0.8229614 ( 435) 0.3054323 ( 10) 0.1562817 ( 45) 0.1562817 ( 443) 0.1557723 ( 467)-0.1557723 ( 415) 0.1485202 ( 410)-0.1485202 ( 40)-0.1196028 ( 48)-0.0853037 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626785 ( 36) 0.0485929 ( 3) 0.0485929 ( 465) 0.0474983 ( 496) 0.0474983 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454546 ( 3832)-0.0454546 ( 190)-0.0453849 ( 1310) 0.0421315 ( 795)-0.0369397 ( 1499) 0.0369397 ( 172) 0.0342992 ( 3916) 0.0322594 ( 2145) 0.0298446 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223606 ( 662)-0.0223606 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205470 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 37)-0.0194128 ( 7) 0.0194128 ( 10154) 0.0185005 ( 3582) 0.0181603 ( 3577)-0.0181603 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2130)-0.0159847 ( 2116) 0.0159847 ( 4969) 0.0149664 ( 6235)-0.0149664 ( 407)-0.0144202 ( 3589)-0.0140064 ( 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 : -126.441910584875100 DEMax= 0.00D+00 State 1 2nd order lowering -0.412447999628E-10 norm 7.96D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910584961100 Change is -0.000000000085933 DEMax= 8.59D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105850 Full Convergence on CI vector ITN= 29 MaxIt=*** E= -126.4419105850 DE=-9.76D-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 -126.4419106 ( 1) 0.8229612 ( 435)-0.3054322 ( 10)-0.1562819 ( 45)-0.1562819 ( 443)-0.1557724 ( 467) 0.1557724 ( 415)-0.1485202 ( 410) 0.1485202 ( 40) 0.1196030 ( 48) 0.0853037 ( 666) 0.0823673 ( 1275) 0.0823673 ( 1261)-0.0626786 ( 36)-0.0485928 ( 3)-0.0485928 ( 465)-0.0474983 ( 496)-0.0474983 ( 649) 0.0455596 ( 1244)-0.0455596 ( 3837)-0.0454546 ( 3832) 0.0454546 ( 190) 0.0453849 ( 1310)-0.0421315 ( 795) 0.0369397 ( 1499)-0.0369397 ( 172)-0.0342993 ( 3916)-0.0322594 ( 2145)-0.0298445 ( 3746) 0.0281124 ( 3666)-0.0281124 ( 1257)-0.0223606 ( 662) 0.0223606 ( 3606) 0.0220813 ( 3620)-0.0220813 ( 2109) 0.0205471 ( 10203)-0.0199247 ( 10189) 0.0199247 ( 37) 0.0194129 ( 7)-0.0194129 ( 10154)-0.0185005 ( 3582)-0.0181603 ( 3577) 0.0181603 ( 6217)-0.0173421 ( 4951) 0.0173421 ( 2130) 0.0159848 ( 2116)-0.0159848 ( 4969)-0.0149664 ( 6235) 0.0149664 ( 407) 0.0144202 ( 3589) 0.0140064 ( 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 : -126.441910584972000 DEMax= 0.00D+00 State 1 2nd order lowering -0.422767517004E-10 norm 7.90D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.441910585049500 Change is -0.000000000077478 DEMax= 7.75D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4419105850 Full Convergence on CI vector ( 1) Final Eigenvalue -126.4419106 ( 1)-0.8229611 ( 435) 0.3054322 ( 10) 0.1562820 ( 45) 0.1562820 ( 443) 0.1557725 ( 467)-0.1557725 ( 415) 0.1485203 ( 410)-0.1485203 ( 40)-0.1196031 ( 48)-0.0853038 ( 666)-0.0823673 ( 1275)-0.0823673 ( 1261) 0.0626786 ( 36) 0.0485926 ( 3) 0.0485926 ( 465) 0.0474983 ( 496) 0.0474983 ( 649)-0.0455596 ( 1244) 0.0455596 ( 3837) 0.0454545 ( 3832)-0.0454545 ( 190)-0.0453849 ( 1310) 0.0421315 ( 795)-0.0369397 ( 1499) 0.0369397 ( 172) 0.0342993 ( 3916) 0.0322594 ( 2145) 0.0298444 ( 3746)-0.0281124 ( 3666) 0.0281124 ( 1257) 0.0223606 ( 662)-0.0223606 ( 3606)-0.0220813 ( 3620) 0.0220813 ( 2109)-0.0205471 ( 10203) 0.0199247 ( 10189)-0.0199247 ( 7) 0.0194130 ( 37)-0.0194130 ( 10154) 0.0185005 ( 3582) 0.0181603 ( 3577)-0.0181603 ( 6217) 0.0173421 ( 4951)-0.0173421 ( 2116) 0.0159849 ( 2130)-0.0159849 ( 4969) 0.0149664 ( 6235)-0.0149664 ( 407)-0.0144202 ( 3589)-0.0140064 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.199998D+01 2 -0.240307D-06 0.199997D+01 3 -0.292781D-08 0.125970D-08 0.197961D+01 4 0.149308D-08 0.210458D-08 0.398913D-07 0.164439D+01 5 0.663141D-19 0.668741D-19 0.429971D-17 -0.487664D-16 0.182320D+01 6 0.713623D-18 0.867903D-18 0.456874D-16 -0.508193D-15 0.531396D-20 7 0.488195D-08 -0.262317D-07 -0.992669D-06 -0.234687D-05 0.229609D-15 8 0.657238D-19 -0.844264D-19 0.585340D-17 0.382503D-16 -0.707535D-06 9 0.694140D-18 -0.104459D-17 0.583842D-16 0.398180D-15 -0.406432D-21 10 -0.357949D-08 -0.217681D-07 -0.185039D-07 -0.970741D-06 0.245584D-16 11 -0.131839D-18 -0.764008D-19 0.458472D-18 0.360124D-17 0.168555D-06 12 -0.138920D-17 -0.754319D-18 0.970026D-17 0.342699D-16 0.241171D-22 6 7 8 9 10 6 0.182320D+01 7 0.244270D-14 0.355489D+00 8 -0.227387D-20 -0.373474D-16 0.174942D+00 9 -0.707535D-06 -0.390085D-15 -0.102379D-20 0.174942D+00 10 0.257761D-15 -0.705077D-06 -0.148435D-16 -0.157580D-15 0.192853D-01 11 0.745944D-22 0.922995D-18 -0.133489D-06 -0.493756D-22 -0.766772D-19 12 0.168555D-06 0.802050D-17 -0.195259D-22 -0.133489D-06 0.275334D-19 11 12 11 0.249015D-02 12 -0.753248D-23 0.249015D-02 MCSCF converged. Leave Link 510 at Sun Jun 6 08:23:45 2021, MaxMem= 1610612736 cpu: 2827.7 elap: 458.7 (Enter /Applications/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Jun 6 08:23:46 2021, MaxMem= 1610612736 cpu: 1.3 elap: 0.2 (Enter /Applications/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 6 08:23:47 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.5 (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 Sun Jun 6 08:23:47 2021, MaxMem= 1610612736 cpu: 2.6 elap: 0.4 (Enter /Applications/g16/l716.exe) Dipole =-5.94164320D-16-7.98390104D-15-6.07389237D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.030495053 2 8 0.000000000 0.000000000 0.030495053 ------------------------------------------------------------------- Cartesian Forces: Max 0.030495053 RMS 0.017606327 Leave Link 716 at Sun Jun 6 08:23:47 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.1 (Enter /Applications/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.030495053 RMS 0.030495053 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30495D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.56D-03 DEPred=-1.87D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 5.0454D-01 1.4581D-01 Trust test= 1.37D+00 RLast= 4.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.95627 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.95627 RFO step: Lambda= 0.00000000D+00 EMin= 9.56274887D-01 Quartic linear search produced a step of 0.84758. Iteration 1 RMS(Cart)= 0.02912895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 2.06D-02 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 2.16510 0.03050 0.04119 0.00000 0.04119 2.20629 Item Value Threshold Converged? Maximum Force 0.030495 0.000450 NO RMS Force 0.030495 0.000300 NO Maximum Displacement 0.020597 0.001800 NO RMS Displacement 0.029129 0.001200 NO Predicted change in Energy=-4.448350D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 6 08:23:47 2021, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /Applications/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.023759 2 8 0 0.000000 0.000000 1.143759 --------------------------------------------------------------------- Stoichiometry NO(3+) Framework group C*V[C*(NO)] 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 7 0 0.000000 0.000000 -0.622677 2 8 0 0.000000 0.000000 0.544842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.6565457 49.6565457 Leave Link 202 at Sun Jun 6 08:23:47 2021, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (Enter /Applications/g16/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. 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 25.3819742930 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. No density basis found on file 724. Leave Link 301 at Sun Jun 6 08:23:47 2021, MaxMem= 1610612736 cpu: 0.3 elap: 0.2 (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= 2.30D-03 NBF= 21 4 9 9 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 21 4 9 9 Leave Link 302 at Sun Jun 6 08:23:48 2021, MaxMem= 1610612736 cpu: 0.9 elap: 0.2 (Enter /Applications/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 6 08:23:48 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.1 (Enter /Applications/g16/l401.exe) Initial guess from the checkpoint file: "NO-1212.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Generating alternative initial guess. ExpMin= 6.90D-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= -128.049648600873 Leave Link 401 at Sun Jun 6 08:23:48 2021, MaxMem= 1610612736 cpu: 1.6 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 Sun Jun 6 08:23:48 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 -126.3718933 ( 1) 0.8309266 ( 435)-0.2973265 ( 10)-0.1657143 ( 45)-0.1657143 ( 467) 0.1628056 ( 443)-0.1628056 ( 415)-0.1467292 ( 410) 0.1467292 ( 40) 0.1241791 ( 48) 0.0907230 ( 1275) 0.0813285 ( 666) 0.0813285 ( 1261)-0.0573911 ( 36)-0.0539772 ( 3)-0.0539772 ( 190) 0.0502916 ( 465)-0.0461227 ( 496)-0.0461227 ( 649) 0.0449006 ( 1244)-0.0449006 ( 1310)-0.0441591 ( 1499)-0.0407844 ( 795) 0.0407844 ( 172)-0.0350700 ( 407) 0.0305218 ( 662) 0.0200069 ( 1257)-0.0200069 ( 7)-0.0181184 ( 37) 0.0181184 ( 3606) 0.0178265 ( 3620)-0.0178265 ( 497)-0.0155448 ( 3571)-0.0153228 ( 2109) 0.0145973 ( 6)-0.0141147 ( 55)-0.0141147 ( 3602) 0.0140962 ( 975)-0.0132762 ( 1569) 0.0132762 ( 2081)-0.0105468 ( 631) 0.0105276 ( 1226)-0.0105276 ( 120) 0.0101049 ( 105) 0.0101049 ( 1326) 0.0096156 ( 630) 0.0096156 ( 10013)-0.0094851 ( 9878) 0.0094851 ( 180) 0.0089199 ( 175)-0.0089199 ( 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 : -126.371893283076500 Root 2 : -126.291924392727100 DEMax= 0.00D+00 State 1 2nd order lowering -0.492776330782E-02 norm 9.63D-03 State 2 2nd order lowering -0.488942978267E-02 norm 9.60D-03 Iteration 2 internal iteration 2 dimension is 4 Root 1 not converged, maximum delta is 0.025471570020054 Eigenvalues at current iteration: Root 1 : -126.420179438195800 Change is -0.048286155119314 DEMax= 4.83D-02 State 1 2nd order lowering -0.457043097271E-02 norm 8.46D-03 Iteration 3 internal iteration 3 dimension is 5 Root 1 not converged, maximum delta is 0.010199331797104 Eigenvalues at current iteration: Root 1 : -126.434661736844400 Change is -0.014482298648559 DEMax= 1.45D-02 State 1 2nd order lowering -0.115456686262E-02 norm 4.32D-03 Iteration 4 internal iteration 4 dimension is 6 Root 1 not converged, maximum delta is 0.004726511017683 Eigenvalues at current iteration: Root 1 : -126.438632087078400 Change is -0.003970350233956 DEMax= 3.97D-03 State 1 2nd order lowering -0.389382930598E-03 norm 2.57D-03 Iteration 5 internal iteration 5 dimension is 7 Root 1 not converged, maximum delta is 0.004210635153254 Eigenvalues at current iteration: Root 1 : -126.440655510383800 Change is -0.002023423305431 DEMax= 2.02D-03 State 1 2nd order lowering -0.232607741056E-03 norm 1.92D-03 Iteration 6 internal iteration 6 dimension is 8 Root 1 not converged, maximum delta is 0.002223512071230 Eigenvalues at current iteration: Root 1 : -126.441456017612500 Change is -0.000800507228703 DEMax= 8.01D-04 State 1 2nd order lowering -0.813425513111E-04 norm 1.16D-03 Iteration 7 internal iteration 7 dimension is 9 Root 1 not converged, maximum delta is 0.001254628443790 Eigenvalues at current iteration: Root 1 : -126.441762355273700 Change is -0.000306337661172 DEMax= 3.06D-04 State 1 2nd order lowering -0.588998492655E-04 norm 9.46D-04 Iteration 8 internal iteration 8 dimension is 10 Root 1 not converged, maximum delta is 0.001089453599008 Eigenvalues at current iteration: Root 1 : -126.441960490617400 Change is -0.000198135343780 DEMax= 1.98D-04 State 1 2nd order lowering -0.312707379657E-04 norm 6.98D-04 Iteration 9 internal iteration 9 dimension is 11 Root 1 not converged, maximum delta is 0.000768938441913 Eigenvalues at current iteration: Root 1 : -126.442072032412300 Change is -0.000111541794894 DEMax= 1.12D-04 State 1 2nd order lowering -0.207058612268E-04 norm 5.55D-04 Iteration 10 internal iteration 10 dimension is 12 Root 1 not converged, maximum delta is 0.000650663986816 Eigenvalues at current iteration: Root 1 : -126.442136851706600 Change is -0.000064819294266 DEMax= 6.48D-05 State 1 2nd order lowering -0.921887791721E-05 norm 3.86D-04 Iteration 11 internal iteration 11 dimension is 13 Root 1 not converged, maximum delta is 0.000642272691972 Eigenvalues at current iteration: Root 1 : -126.442174549564800 Change is -0.000037697858218 DEMax= 3.77D-05 State 1 2nd order lowering -0.831391243072E-05 norm 3.53D-04 Iteration 12 internal iteration 12 dimension is 14 Root 1 not converged, maximum delta is 0.000696304379954 Eigenvalues at current iteration: Root 1 : -126.442203338731300 Change is -0.000028789166493 DEMax= 2.88D-05 State 1 2nd order lowering -0.415919355249E-05 norm 2.60D-04 Iteration 13 internal iteration 13 dimension is 15 Root 1 not converged, maximum delta is 0.000647405752052 Eigenvalues at current iteration: Root 1 : -126.442220829529700 Change is -0.000017490798356 DEMax= 1.75D-05 State 1 2nd order lowering -0.380150768129E-05 norm 2.36D-04 Iteration 14 internal iteration 14 dimension is 16 Root 1 not converged, maximum delta is 0.000607200596277 Eigenvalues at current iteration: Root 1 : -126.442233170741500 Change is -0.000012341211857 DEMax= 1.23D-05 State 1 2nd order lowering -0.256678801897E-05 norm 1.97D-04 Iteration 15 internal iteration 15 dimension is 17 Root 1 not converged, maximum delta is 0.000597696643841 Eigenvalues at current iteration: Root 1 : -126.442242414840800 Change is -0.000009244099317 DEMax= 9.24D-06 State 1 2nd order lowering -0.170206644147E-05 norm 1.62D-04 Iteration 16 internal iteration 16 dimension is 18 Root 1 not converged, maximum delta is 0.000512398700302 Eigenvalues at current iteration: Root 1 : -126.442248475893300 Change is -0.000006061052403 DEMax= 6.06D-06 State 1 2nd order lowering -0.106797043557E-05 norm 1.30D-04 Iteration 17 internal iteration 17 dimension is 19 Root 1 not converged, maximum delta is 0.000472075946771 Eigenvalues at current iteration: Root 1 : -126.442252677188000 Change is -0.000004201294786 DEMax= 4.20D-06 State 1 2nd order lowering -0.925485226189E-06 norm 1.17D-04 Iteration 18 internal iteration 18 dimension is 20 Root 1 not converged, maximum delta is 0.000419571423999 Eigenvalues at current iteration: Root 1 : -126.442255651457200 Change is -0.000002974269123 DEMax= 2.97D-06 State 1 2nd order lowering -0.605647393307E-06 norm 9.53D-05 Iteration 19 internal iteration 19 dimension is 21 Root 1 not converged, maximum delta is 0.000365803989202 Eigenvalues at current iteration: Root 1 : -126.442257678678200 Change is -0.000002027221029 DEMax= 2.03D-06 State 1 2nd order lowering -0.458211209015E-06 norm 8.39D-05 Iteration 20 internal iteration 20 dimension is 22 Root 1 not converged, maximum delta is 0.000432385885716 Eigenvalues at current iteration: Root 1 : -126.442259584171500 Change is -0.000001905493320 DEMax= 1.91D-06 State 1 2nd order lowering -0.364054445282E-06 norm 7.42D-05 Iteration 21 internal iteration 21 dimension is 23 Root 1 not converged, maximum delta is 0.000339098765852 Eigenvalues at current iteration: Root 1 : -126.442260810900300 Change is -0.000001226728784 DEMax= 1.23D-06 State 1 2nd order lowering -0.292630998168E-06 norm 6.60D-05 Iteration 22 internal iteration 22 dimension is 24 Root 1 not converged, maximum delta is 0.000346484361432 Eigenvalues at current iteration: Root 1 : -126.442261863656200 Change is -0.000001052755934 DEMax= 1.05D-06 State 1 2nd order lowering -0.265428664757E-06 norm 6.25D-05 Iteration 23 internal iteration 23 dimension is 25 Root 1 not converged, maximum delta is 0.000360994601189 Eigenvalues at current iteration: Root 1 : -126.442262820046400 Change is -0.000000956390195 DEMax= 9.56D-07 State 1 2nd order lowering -0.225605337105E-06 norm 5.89D-05 Iteration 24 internal iteration 24 dimension is 26 Root 1 not converged, maximum delta is 0.000420199281139 Eigenvalues at current iteration: Root 1 : -126.442263813978500 Change is -0.000000993932090 DEMax= 9.94D-07 State 1 2nd order lowering -0.241436140637E-06 norm 5.95D-05 Iteration 25 internal iteration 25 dimension is 27 Root 1 not converged, maximum delta is 0.000365773012901 Eigenvalues at current iteration: Root 1 : -126.442264621791200 Change is -0.000000807812683 DEMax= 8.08D-07 State 1 2nd order lowering -0.195779679690E-06 norm 5.38D-05 Iteration 26 internal iteration 26 dimension is 28 Root 1 not converged, maximum delta is 0.000335503255169 Eigenvalues at current iteration: Root 1 : -126.442265325670000 Change is -0.000000703878840 DEMax= 7.04D-07 State 1 2nd order lowering -0.125243731947E-06 norm 4.35D-05 Iteration 27 internal iteration 27 dimension is 29 Root 1 not converged, maximum delta is 0.000201419614487 Eigenvalues at current iteration: Root 1 : -126.442265732430500 Change is -0.000000406760464 DEMax= 4.07D-07 State 1 2nd order lowering -0.874909471080E-07 norm 3.67D-05 Iteration 28 internal iteration 28 dimension is 30 Root 1 not converged, maximum delta is 0.000175509856510 Eigenvalues at current iteration: Root 1 : -126.442266079007600 Change is -0.000000346577139 DEMax= 3.47D-07 State 1 2nd order lowering -0.720651326273E-07 norm 3.29D-05 Iteration 29 internal iteration 29 dimension is 31 Root 1 not converged, maximum delta is 0.000123773076694 Eigenvalues at current iteration: Root 1 : -126.442266323555700 Change is -0.000000244548076 DEMax= 2.45D-07 State 1 2nd order lowering -0.583685936649E-07 norm 2.94D-05 Iteration 30 internal iteration 30 dimension is 32 Root 1 not converged, maximum delta is 0.000102403288013 Eigenvalues at current iteration: Root 1 : -126.442266529722500 Change is -0.000000206166760 DEMax= 2.06D-07 State 1 2nd order lowering -0.383786000941E-07 norm 2.40D-05 Iteration 31 internal iteration 31 dimension is 33 Root 1 not converged, maximum delta is 0.000058314159952 Eigenvalues at current iteration: Root 1 : -126.442266652584000 Change is -0.000000122861564 DEMax= 1.23D-07 State 1 2nd order lowering -0.251538218491E-07 norm 1.94D-05 Iteration 32 internal iteration 32 dimension is 34 Root 1 not converged, maximum delta is 0.000043100250844 Eigenvalues at current iteration: Root 1 : -126.442266735539400 Change is -0.000000082955339 DEMax= 8.30D-08 State 1 2nd order lowering -0.181085377389E-07 norm 1.64D-05 Iteration 33 internal iteration 33 dimension is 35 Root 1 not converged, maximum delta is 0.000038966204353 Eigenvalues at current iteration: Root 1 : -126.442266796287500 Change is -0.000000060748150 DEMax= 6.07D-08 State 1 2nd order lowering -0.126041432813E-07 norm 1.38D-05 Iteration 34 internal iteration 34 dimension is 36 Root 1 not converged, maximum delta is 0.000034211833485 Eigenvalues at current iteration: Root 1 : -126.442266839313800 Change is -0.000000043026276 DEMax= 4.30D-08 State 1 2nd order lowering -0.103776266218E-07 norm 1.24D-05 Iteration 35 internal iteration 35 dimension is 37 Root 1 not converged, maximum delta is 0.000034327934026 Eigenvalues at current iteration: Root 1 : -126.442266875190500 Change is -0.000000035876667 DEMax= 3.59D-08 State 1 2nd order lowering -0.698153963515E-08 norm 1.03D-05 Iteration 36 internal iteration 36 dimension is 38 Root 1 not converged, maximum delta is 0.000028197701293 Eigenvalues at current iteration: Root 1 : -126.442266899598800 Change is -0.000000024408379 DEMax= 2.44D-08 State 1 2nd order lowering -0.576060439601E-08 norm 9.24D-06 Iteration 37 internal iteration 37 dimension is 39 Root 1 not converged, maximum delta is 0.000027541010835 Eigenvalues at current iteration: Root 1 : -126.442266919984400 Change is -0.000000020385556 DEMax= 2.04D-08 State 1 2nd order lowering -0.479560117978E-08 norm 8.48D-06 Iteration 38 internal iteration 38 dimension is 40 Root 1 not converged, maximum delta is 0.000027630046091 Eigenvalues at current iteration: Root 1 : -126.442266937984400 Change is -0.000000018000023 DEMax= 1.80D-08 State 1 2nd order lowering -0.434444878663E-08 norm 8.08D-06 Iteration 39 internal iteration 39 dimension is 41 Root 1 not converged, maximum delta is 0.000028800907936 Eigenvalues at current iteration: Root 1 : -126.442266954919800 Change is -0.000000016935331 DEMax= 1.69D-08 State 1 2nd order lowering -0.364314597349E-08 norm 7.48D-06 Iteration 40 internal iteration 40 dimension is 42 Root 1 not converged, maximum delta is 0.000028366412916 Eigenvalues at current iteration: Root 1 : -126.442266969506600 Change is -0.000000014586817 DEMax= 1.46D-08 State 1 2nd order lowering -0.335660382118E-08 norm 7.08D-06 Iteration 41 internal iteration 41 dimension is 43 Root 1 not converged, maximum delta is 0.000026733160332 Eigenvalues at current iteration: Root 1 : -126.442266981957300 Change is -0.000000012450741 DEMax= 1.25D-08 State 1 2nd order lowering -0.284909401742E-08 norm 6.51D-06 Iteration 42 internal iteration 42 dimension is 44 Root 1 not converged, maximum delta is 0.000023467064963 Eigenvalues at current iteration: Root 1 : -126.442266992083500 Change is -0.000000010126186 DEMax= 1.01D-08 State 1 2nd order lowering -0.227567466780E-08 norm 5.89D-06 Iteration 43 internal iteration 43 dimension is 45 Root 1 not converged, maximum delta is 0.000022526211872 Eigenvalues at current iteration: Root 1 : -126.442267001245300 Change is -0.000000009161795 DEMax= 9.16D-09 State 1 2nd order lowering -0.190046218906E-08 norm 5.36D-06 Iteration 44 internal iteration 44 dimension is 46 Root 1 not converged, maximum delta is 0.000017542087957 Eigenvalues at current iteration: Root 1 : -126.442267008125300 Change is -0.000000006880043 DEMax= 6.88D-09 State 1 2nd order lowering -0.162815749604E-08 norm 4.92D-06 Iteration 45 internal iteration 45 dimension is 47 Root 1 not converged, maximum delta is 0.000015994513325 Eigenvalues at current iteration: Root 1 : -126.442267014120700 Change is -0.000000005995403 DEMax= 6.00D-09 State 1 2nd order lowering -0.130061085295E-08 norm 4.41D-06 Iteration 46 internal iteration 46 dimension is 48 Root 1 not converged, maximum delta is 0.000013837962543 Eigenvalues at current iteration: Root 1 : -126.442267018640400 Change is -0.000000004519606 DEMax= 4.52D-09 State 1 2nd order lowering -0.938436040376E-09 norm 3.79D-06 Iteration 47 internal iteration 47 dimension is 49 Root 1 not converged, maximum delta is 0.000013042280080 Eigenvalues at current iteration: Root 1 : -126.442267022287900 Change is -0.000000003647557 DEMax= 3.65D-09 State 1 2nd order lowering -0.746329331103E-09 norm 3.35D-06 Iteration 48 internal iteration 48 dimension is 50 Root 1 not converged, maximum delta is 0.000010721491709 Eigenvalues at current iteration: Root 1 : -126.442267024850200 Change is -0.000000002562302 DEMax= 2.56D-09 State 1 2nd order lowering -0.571682166259E-09 norm 2.92D-06 Iteration 49 internal iteration 49 dimension is 51 Root 1 not converged, maximum delta is 0.000009923384358 Eigenvalues at current iteration: Root 1 : -126.442267026859700 Change is -0.000000002009457 DEMax= 2.01D-09 State 1 2nd order lowering -0.405886748181E-09 norm 2.47D-06 Iteration 50 internal iteration 50 dimension is 52 Root 1 not converged, maximum delta is 0.000008519186599 Eigenvalues at current iteration: Root 1 : -126.442267028294500 Change is -0.000000001434785 DEMax= 1.43D-09 State 1 2nd order lowering -0.295598680101E-09 norm 2.13D-06 Iteration 51 internal iteration 51 dimension is 53 Root 1 not converged, maximum delta is 0.000008198971206 Eigenvalues at current iteration: Root 1 : -126.442267029430200 Change is -0.000000001135703 DEMax= 1.14D-09 State 1 2nd order lowering -0.260578902014E-09 norm 1.97D-06 Iteration 52 internal iteration 52 dimension is 54 Root 1 not converged, maximum delta is 0.000008139123512 Eigenvalues at current iteration: Root 1 : -126.442267030381200 Change is -0.000000000951019 DEMax= 9.51D-10 State 1 2nd order lowering -0.220292956562E-09 norm 1.83D-06 Iteration 53 internal iteration 53 dimension is 55 Root 1 not converged, maximum delta is 0.000008707677995 Eigenvalues at current iteration: Root 1 : -126.442267031253300 Change is -0.000000000872134 DEMax= 8.72D-10 State 1 2nd order lowering -0.183665166644E-09 norm 1.66D-06 Iteration 54 internal iteration 54 dimension is 56 Root 1 not converged, maximum delta is 0.000007442104691 Eigenvalues at current iteration: Root 1 : -126.442267031902400 Change is -0.000000000649067 DEMax= 6.49D-10 State 1 2nd order lowering -0.141456204818E-09 norm 1.46D-06 Iteration 55 internal iteration 55 dimension is 57 Root 1 not converged, maximum delta is 0.000006897096599 Eigenvalues at current iteration: Root 1 : -126.442267032429000 Change is -0.000000000526654 DEMax= 5.27D-10 State 1 2nd order lowering -0.109826158114E-09 norm 1.28D-06 Iteration 56 internal iteration 56 dimension is 58 Root 1 not converged, maximum delta is 0.000005566779571 Eigenvalues at current iteration: Root 1 : -126.442267032804500 Change is -0.000000000375422 DEMax= 3.75D-10 State 1 2nd order lowering -0.774291654170E-10 norm 1.08D-06 Iteration 57 internal iteration 57 dimension is 59 Root 1 not converged, maximum delta is 0.000004493807836 Eigenvalues at current iteration: Root 1 : -126.442267033071400 Change is -0.000000000266951 DEMax= 2.67D-10 State 1 2nd order lowering -0.552132135297E-10 norm 9.14D-07 Iteration 58 internal iteration 58 dimension is 60 Root 1 not converged, maximum delta is 0.000003849564742 Eigenvalues at current iteration: Root 1 : -126.442267033272500 Change is -0.000000000201084 DEMax= 2.01D-10 State 1 2nd order lowering -0.491861694183E-10 norm 8.55D-07 Iteration 59 internal iteration 59 dimension is 61 Root 1 not converged, maximum delta is 0.000003924116684 Eigenvalues at current iteration: Root 1 : -126.442267033457000 Change is -0.000000000184471 DEMax= 1.84D-10 State 1 2nd order lowering -0.387184032982E-10 norm 7.62D-07 Iteration 60 internal iteration 60 dimension is 62 Root 1 not converged, maximum delta is 0.000003180082378 Eigenvalues at current iteration: Root 1 : -126.442267033593200 Change is -0.000000000136282 DEMax= 1.36D-10 State 1 2nd order lowering -0.282988008804E-10 norm 6.54D-07 Iteration 61 internal iteration 61 dimension is 63 Root 1 not converged, maximum delta is 0.000002589365132 Eigenvalues at current iteration: Root 1 : -126.442267033694500 Change is -0.000000000101267 DEMax= 1.01D-10 State 1 2nd order lowering -0.243218739352E-10 norm 6.03D-07 Iteration 62 internal iteration 62 dimension is 64 Root 1 not converged, maximum delta is 0.000002601766939 Eigenvalues at current iteration: Root 1 : -126.442267033788700 Change is -0.000000000094175 DEMax= 9.42D-11 State 1 2nd order lowering -0.207734957134E-10 norm 5.60D-07 Iteration 63 internal iteration 63 dimension is 65 Root 1 not converged, maximum delta is 0.000002324453099 Eigenvalues at current iteration: Root 1 : -126.442267033867500 Change is -0.000000000078771 DEMax= 7.88D-11 State 1 2nd order lowering -0.162059553833E-10 norm 4.92D-07 Iteration 64 internal iteration 64 dimension is 66 Root 1 not converged, maximum delta is 0.000001719270092 Eigenvalues at current iteration: Root 1 : -126.442267033922000 Change is -0.000000000054555 DEMax= 5.46D-11 State 1 2nd order lowering -0.103570056759E-10 norm 3.97D-07 Iteration 65 internal iteration 65 dimension is 67 Root 1 not converged, maximum delta is 0.000001233138582 Eigenvalues at current iteration: Root 1 : -126.442267033958500 Change is -0.000000000036451 DEMax= 3.65D-11 State 1 2nd order lowering -0.790849431111E-11 norm 3.43D-07 Iteration 66 internal iteration 66 dimension is 68 Root 1 not converged, maximum delta is 0.000001001543667 Eigenvalues at current iteration: Root 1 : -126.442267033985700 Change is -0.000000000027228 DEMax= 2.72D-11 State 1 2nd order lowering -0.520972595768E-11 norm 2.80D-07 Iteration 67 internal iteration 67 dimension is 69 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442267034003400 Change is -0.000000000017707 DEMax= 1.77D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4422670340 Full Convergence on CI vector 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV -0.000216 TOTAL -126.442483 ITN= 1 MaxIt=*** E= -126.4422670340 DE=-1.26D+02 Acc= 1.00D-10 Lan= 69 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4422670 ( 1)-0.8195542 ( 435) 0.2934969 ( 45) 0.1630264 ( 10) 0.1630264 ( 443) 0.1575270 ( 467)-0.1575270 ( 415) 0.1501619 ( 410)-0.1501619 ( 40)-0.1231165 ( 48)-0.0913460 ( 1275)-0.0838689 ( 666)-0.0838689 ( 1261) 0.0626295 ( 36) 0.0538754 ( 3) 0.0538754 ( 190)-0.0489990 ( 649)-0.0480185 ( 1244) 0.0480185 ( 465) 0.0479997 ( 496) 0.0479997 ( 3832)-0.0461918 ( 3837) 0.0461918 ( 1310) 0.0439351 ( 1499) 0.0392211 ( 795)-0.0392211 ( 3916) 0.0333137 ( 172) 0.0317655 ( 2145) 0.0316382 ( 3746)-0.0290789 ( 3666) 0.0290789 ( 1257) 0.0225543 ( 662)-0.0225543 ( 3606)-0.0216796 ( 3620) 0.0216796 ( 10189)-0.0198665 ( 10203) 0.0198665 ( 7) 0.0194402 ( 37)-0.0194402 ( 10154) 0.0191709 ( 2109)-0.0186919 ( 3582) 0.0185631 ( 3577)-0.0185631 ( 407)-0.0175782 ( 4951)-0.0171128 ( 6217) 0.0171128 ( 6235)-0.0156844 ( 4969) 0.0156844 ( 2130)-0.0156607 ( 2116) 0.0156607 ( 3589)-0.0150675 ( 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 : -126.441550522265700 DEMax= 0.00D+00 State 1 2nd order lowering -0.969215705102E-04 norm 1.30D-03 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.003023499678109 Eigenvalues at current iteration: Root 1 : -126.441947759550900 Change is -0.000397237285199 DEMax= 3.97D-04 State 1 2nd order lowering -0.282096195719E-04 norm 7.19D-04 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.005154503536894 Eigenvalues at current iteration: Root 1 : -126.442334589975500 Change is -0.000386830424603 DEMax= 3.87D-04 State 1 2nd order lowering -0.199699717857E-04 norm 5.75D-04 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.001492956374161 Eigenvalues at current iteration: Root 1 : -126.442408919139300 Change is -0.000074329163752 DEMax= 7.43D-05 State 1 2nd order lowering -0.709107946703E-05 norm 3.35D-04 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000810812812910 Eigenvalues at current iteration: Root 1 : -126.442432838650800 Change is -0.000023919511477 DEMax= 2.39D-05 State 1 2nd order lowering -0.376292796303E-05 norm 2.55D-04 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.002126916695391 Eigenvalues at current iteration: Root 1 : -126.442471457849000 Change is -0.000038619198193 DEMax= 3.86D-05 State 1 2nd order lowering -0.479754329332E-05 norm 2.71D-04 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000913278653353 Eigenvalues at current iteration: Root 1 : -126.442486024840700 Change is -0.000014566991737 DEMax= 1.46D-05 State 1 2nd order lowering -0.232849781964E-05 norm 1.78D-04 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000338255982641 Eigenvalues at current iteration: Root 1 : -126.442490823716600 Change is -0.000004798875850 DEMax= 4.80D-06 State 1 2nd order lowering -0.858468995129E-06 norm 1.16D-04 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000282399031715 Eigenvalues at current iteration: Root 1 : -126.442494213168600 Change is -0.000003389452075 DEMax= 3.39D-06 State 1 2nd order lowering -0.789340124911E-06 norm 1.10D-04 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000382243876826 Eigenvalues at current iteration: Root 1 : -126.442497800169500 Change is -0.000003587000890 DEMax= 3.59D-06 State 1 2nd order lowering -0.409426419062E-06 norm 7.72D-05 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000131522349250 Eigenvalues at current iteration: Root 1 : -126.442498765410400 Change is -0.000000965240929 DEMax= 9.65D-07 State 1 2nd order lowering -0.159145066434E-06 norm 4.91D-05 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000101302717650 Eigenvalues at current iteration: Root 1 : -126.442499279703300 Change is -0.000000514292822 DEMax= 5.14D-07 State 1 2nd order lowering -0.135266117143E-06 norm 4.52D-05 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000159996698468 Eigenvalues at current iteration: Root 1 : -126.442499902951700 Change is -0.000000623248411 DEMax= 6.23D-07 State 1 2nd order lowering -0.124058364771E-06 norm 4.33D-05 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000132031121901 Eigenvalues at current iteration: Root 1 : -126.442500337445900 Change is -0.000000434494225 DEMax= 4.34D-07 State 1 2nd order lowering -0.879161294931E-07 norm 3.54D-05 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000083870990173 Eigenvalues at current iteration: Root 1 : -126.442500576847600 Change is -0.000000239401714 DEMax= 2.39D-07 State 1 2nd order lowering -0.412720279149E-07 norm 2.55D-05 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000070826960352 Eigenvalues at current iteration: Root 1 : -126.442500744662000 Change is -0.000000167814363 DEMax= 1.68D-07 State 1 2nd order lowering -0.442609820719E-07 norm 2.53D-05 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000074283958650 Eigenvalues at current iteration: Root 1 : -126.442500903849200 Change is -0.000000159187195 DEMax= 1.59D-07 State 1 2nd order lowering -0.263205548429E-07 norm 1.98D-05 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000038468559472 Eigenvalues at current iteration: Root 1 : -126.442500980430500 Change is -0.000000076581316 DEMax= 7.66D-08 State 1 2nd order lowering -0.136280716808E-07 norm 1.42D-05 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000023942049007 Eigenvalues at current iteration: Root 1 : -126.442501022160000 Change is -0.000000041729521 DEMax= 4.17D-08 State 1 2nd order lowering -0.951092491618E-08 norm 1.22D-05 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000037479383643 Eigenvalues at current iteration: Root 1 : -126.442501069810300 Change is -0.000000047650275 DEMax= 4.77D-08 State 1 2nd order lowering -0.127315160171E-07 norm 1.34D-05 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000036685162772 Eigenvalues at current iteration: Root 1 : -126.442501109996800 Change is -0.000000040186507 DEMax= 4.02D-08 State 1 2nd order lowering -0.638908883487E-08 norm 9.81D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000021039853330 Eigenvalues at current iteration: Root 1 : -126.442501129167300 Change is -0.000000019170457 DEMax= 1.92D-08 State 1 2nd order lowering -0.478544867744E-08 norm 8.48D-06 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000025406425295 Eigenvalues at current iteration: Root 1 : -126.442501148815700 Change is -0.000000019648439 DEMax= 1.96D-08 State 1 2nd order lowering -0.487013506245E-08 norm 8.41D-06 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000023327251982 Eigenvalues at current iteration: Root 1 : -126.442501165153300 Change is -0.000000016337594 DEMax= 1.63D-08 State 1 2nd order lowering -0.315390786899E-08 norm 6.82D-06 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000014829405699 Eigenvalues at current iteration: Root 1 : -126.442501174663400 Change is -0.000000009510146 DEMax= 9.51D-09 State 1 2nd order lowering -0.187263182095E-08 norm 5.34D-06 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000012624753249 Eigenvalues at current iteration: Root 1 : -126.442501181498500 Change is -0.000000006835080 DEMax= 6.84D-09 State 1 2nd order lowering -0.182339466858E-08 norm 5.22D-06 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000017626850846 Eigenvalues at current iteration: Root 1 : -126.442501189391100 Change is -0.000000007892567 DEMax= 7.89D-09 State 1 2nd order lowering -0.178073123591E-08 norm 5.07D-06 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000014317490209 Eigenvalues at current iteration: Root 1 : -126.442501194965700 Change is -0.000000005574591 DEMax= 5.57D-09 State 1 2nd order lowering -0.887012299823E-09 norm 3.66D-06 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000008614011501 Eigenvalues at current iteration: Root 1 : -126.442501197706900 Change is -0.000000002741274 DEMax= 2.74D-09 State 1 2nd order lowering -0.613383661484E-09 norm 3.04D-06 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000009095556752 Eigenvalues at current iteration: Root 1 : -126.442501200046200 Change is -0.000000002339220 DEMax= 2.34D-09 State 1 2nd order lowering -0.463108426202E-09 norm 2.63D-06 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000007290063798 Eigenvalues at current iteration: Root 1 : -126.442501201576500 Change is -0.000000001530367 DEMax= 1.53D-09 State 1 2nd order lowering -0.306118869184E-09 norm 2.12D-06 Iteration 32 internal iteration 32 dimension is 32 Root 1 not converged, maximum delta is 0.000005600891698 Eigenvalues at current iteration: Root 1 : -126.442501202517000 Change is -0.000000000940418 DEMax= 9.40D-10 State 1 2nd order lowering -0.186402784652E-09 norm 1.72D-06 Iteration 33 internal iteration 33 dimension is 33 Root 1 not converged, maximum delta is 0.000006721164138 Eigenvalues at current iteration: Root 1 : -126.442501203383300 Change is -0.000000000866365 DEMax= 8.66D-10 State 1 2nd order lowering -0.245630620378E-09 norm 1.88D-06 Iteration 34 internal iteration 34 dimension is 34 Root 1 not converged, maximum delta is 0.000008292180860 Eigenvalues at current iteration: Root 1 : -126.442501204305100 Change is -0.000000000921801 DEMax= 9.22D-10 State 1 2nd order lowering -0.195695209439E-09 norm 1.72D-06 Iteration 35 internal iteration 35 dimension is 35 Root 1 not converged, maximum delta is 0.000007358225050 Eigenvalues at current iteration: Root 1 : -126.442501205014900 Change is -0.000000000709761 DEMax= 7.10D-10 State 1 2nd order lowering -0.163724241529E-09 norm 1.58D-06 Iteration 36 internal iteration 36 dimension is 36 Root 1 not converged, maximum delta is 0.000008128328069 Eigenvalues at current iteration: Root 1 : -126.442501205702500 Change is -0.000000000687649 DEMax= 6.88D-10 State 1 2nd order lowering -0.196290584865E-09 norm 1.69D-06 Iteration 37 internal iteration 37 dimension is 37 Root 1 not converged, maximum delta is 0.000009955717265 Eigenvalues at current iteration: Root 1 : -126.442501206475400 Change is -0.000000000772914 DEMax= 7.73D-10 State 1 2nd order lowering -0.142122249316E-09 norm 1.45D-06 Iteration 38 internal iteration 38 dimension is 38 Root 1 not converged, maximum delta is 0.000006040537782 Eigenvalues at current iteration: Root 1 : -126.442501206904000 Change is -0.000000000428528 DEMax= 4.29D-10 State 1 2nd order lowering -0.957740058314E-10 norm 1.20D-06 Iteration 39 internal iteration 39 dimension is 39 Root 1 not converged, maximum delta is 0.000005777699614 Eigenvalues at current iteration: Root 1 : -126.442501207272200 Change is -0.000000000368246 DEMax= 3.68D-10 State 1 2nd order lowering -0.101598145359E-09 norm 1.23D-06 Iteration 40 internal iteration 40 dimension is 40 Root 1 not converged, maximum delta is 0.000007509652328 Eigenvalues at current iteration: Root 1 : -126.442501207713600 Change is -0.000000000441403 DEMax= 4.41D-10 State 1 2nd order lowering -0.974733154129E-10 norm 1.20D-06 Iteration 41 internal iteration 41 dimension is 41 Root 1 not converged, maximum delta is 0.000005786231109 Eigenvalues at current iteration: Root 1 : -126.442501208031700 Change is -0.000000000318082 DEMax= 3.18D-10 State 1 2nd order lowering -0.690212374144E-10 norm 1.02D-06 Iteration 42 internal iteration 42 dimension is 42 Root 1 not converged, maximum delta is 0.000004963458938 Eigenvalues at current iteration: Root 1 : -126.442501208284900 Change is -0.000000000253195 DEMax= 2.53D-10 State 1 2nd order lowering -0.600763993760E-10 norm 9.49D-07 Iteration 43 internal iteration 43 dimension is 43 Root 1 not converged, maximum delta is 0.000004932573160 Eigenvalues at current iteration: Root 1 : -126.442501208519700 Change is -0.000000000234792 DEMax= 2.35D-10 State 1 2nd order lowering -0.549528969303E-10 norm 8.98D-07 Iteration 44 internal iteration 44 dimension is 44 Root 1 not converged, maximum delta is 0.000004177014169 Eigenvalues at current iteration: Root 1 : -126.442501208731900 Change is -0.000000000212211 DEMax= 2.12D-10 State 1 2nd order lowering -0.312739559725E-10 norm 6.93D-07 Iteration 45 internal iteration 45 dimension is 45 Root 1 not converged, maximum delta is 0.000002638302369 Eigenvalues at current iteration: Root 1 : -126.442501208841000 Change is -0.000000000109111 DEMax= 1.09D-10 State 1 2nd order lowering -0.286897698312E-10 norm 6.56D-07 Iteration 46 internal iteration 46 dimension is 46 Root 1 not converged, maximum delta is 0.000003231022305 Eigenvalues at current iteration: Root 1 : -126.442501208965800 Change is -0.000000000124743 DEMax= 1.25D-10 State 1 2nd order lowering -0.296474999445E-10 norm 6.57D-07 Iteration 47 internal iteration 47 dimension is 47 Root 1 not converged, maximum delta is 0.000002751235411 Eigenvalues at current iteration: Root 1 : -126.442501209066600 Change is -0.000000000100883 DEMax= 1.01D-10 State 1 2nd order lowering -0.196991370328E-10 norm 5.45D-07 Iteration 48 internal iteration 48 dimension is 48 Root 1 not converged, maximum delta is 0.000001993981250 Eigenvalues at current iteration: Root 1 : -126.442501209135800 Change is -0.000000000069136 DEMax= 6.91D-11 State 1 2nd order lowering -0.152397489616E-10 norm 4.84D-07 Iteration 49 internal iteration 49 dimension is 49 Root 1 not converged, maximum delta is 0.000001961596522 Eigenvalues at current iteration: Root 1 : -126.442501209200000 Change is -0.000000000064233 DEMax= 6.42D-11 State 1 2nd order lowering -0.155777734852E-10 norm 4.75D-07 Iteration 50 internal iteration 50 dimension is 50 Root 1 not converged, maximum delta is 0.000001641394104 Eigenvalues at current iteration: Root 1 : -126.442501209252000 Change is -0.000000000052040 DEMax= 5.20D-11 State 1 2nd order lowering -0.893150791921E-11 norm 3.63D-07 Iteration 51 internal iteration 51 dimension is 51 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442501209278100 Change is -0.000000000026105 DEMax= 2.61D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425012093 Full Convergence on CI vector ITN= 2 MaxIt=*** E= -126.4425012093 DE=-2.34D-04 Acc= 1.00D-10 Lan= 51 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425012 ( 1)-0.8200682 ( 435) 0.2924667 ( 10) 0.1629376 ( 45) 0.1629376 ( 443) 0.1574156 ( 467)-0.1574156 ( 415) 0.1506479 ( 410)-0.1506479 ( 40)-0.1231892 ( 48)-0.0912450 ( 666)-0.0837805 ( 1275)-0.0837805 ( 1261) 0.0625530 ( 3) 0.0544129 ( 36) 0.0544129 ( 190)-0.0489167 ( 465) 0.0482121 ( 496) 0.0482121 ( 1244) 0.0481633 ( 649)-0.0481633 ( 3832)-0.0459551 ( 3837) 0.0459551 ( 1310) 0.0438655 ( 795)-0.0391746 ( 1499) 0.0391746 ( 3916) 0.0329886 ( 172) 0.0319442 ( 2145) 0.0316748 ( 3746)-0.0288847 ( 3666) 0.0288847 ( 662)-0.0228021 ( 1257) 0.0228021 ( 3606)-0.0219064 ( 3620) 0.0219064 ( 7) 0.0198026 ( 37)-0.0198026 ( 10203) 0.0194193 ( 10189)-0.0194193 ( 10154) 0.0192903 ( 3577)-0.0187197 ( 3582) 0.0187197 ( 2109)-0.0186875 ( 6217) 0.0170704 ( 4951)-0.0170704 ( 6235)-0.0156062 ( 4969) 0.0156062 ( 2116) 0.0154914 ( 2130)-0.0154914 ( 3589)-0.0150292 ( 10172)-0.0142575 ( 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 : -126.442507105077000 DEMax= 0.00D+00 State 1 2nd order lowering -0.210787854000E-06 norm 5.99D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000053604688004 Eigenvalues at current iteration: Root 1 : -126.442507882600500 Change is -0.000000777523468 DEMax= 7.78D-07 State 1 2nd order lowering -0.545756650371E-07 norm 3.13D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000156023385061 Eigenvalues at current iteration: Root 1 : -126.442508392562100 Change is -0.000000509961609 DEMax= 5.10D-07 State 1 2nd order lowering -0.794219624390E-07 norm 3.44D-05 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000101001035246 Eigenvalues at current iteration: Root 1 : -126.442508636410000 Change is -0.000000243847865 DEMax= 2.44D-07 State 1 2nd order lowering -0.202099266085E-07 norm 1.86D-05 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000078538997096 Eigenvalues at current iteration: Root 1 : -126.442508747652500 Change is -0.000000111242528 DEMax= 1.11D-07 State 1 2nd order lowering -0.242686687123E-07 norm 1.91D-05 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000077838332325 Eigenvalues at current iteration: Root 1 : -126.442508836989500 Change is -0.000000089337021 DEMax= 8.93D-08 State 1 2nd order lowering -0.249886918884E-07 norm 1.83D-05 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000062684567441 Eigenvalues at current iteration: Root 1 : -126.442508902387300 Change is -0.000000065397799 DEMax= 6.54D-08 State 1 2nd order lowering -0.802474852647E-08 norm 1.11D-05 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000025632595374 Eigenvalues at current iteration: Root 1 : -126.442508926876900 Change is -0.000000024489552 DEMax= 2.45D-08 State 1 2nd order lowering -0.325328504745E-08 norm 7.23D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000014771124246 Eigenvalues at current iteration: Root 1 : -126.442508940038300 Change is -0.000000013161397 DEMax= 1.32D-08 State 1 2nd order lowering -0.365115604812E-08 norm 7.15D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000018164670824 Eigenvalues at current iteration: Root 1 : -126.442508951646600 Change is -0.000000011608378 DEMax= 1.16D-08 State 1 2nd order lowering -0.211674794397E-08 norm 5.66D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000016386212372 Eigenvalues at current iteration: Root 1 : -126.442508958951000 Change is -0.000000007304322 DEMax= 7.30D-09 State 1 2nd order lowering -0.135216612270E-08 norm 4.52D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000014698070034 Eigenvalues at current iteration: Root 1 : -126.442508963553400 Change is -0.000000004602427 DEMax= 4.60D-09 State 1 2nd order lowering -0.103660521676E-08 norm 4.01D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000020526590995 Eigenvalues at current iteration: Root 1 : -126.442508968326600 Change is -0.000000004773199 DEMax= 4.77D-09 State 1 2nd order lowering -0.147409849261E-08 norm 4.54D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000025294188660 Eigenvalues at current iteration: Root 1 : -126.442508973444100 Change is -0.000000005117528 DEMax= 5.12D-09 State 1 2nd order lowering -0.674979015291E-09 norm 3.22D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000012568466169 Eigenvalues at current iteration: Root 1 : -126.442508975546300 Change is -0.000000002102240 DEMax= 2.10D-09 State 1 2nd order lowering -0.517823442973E-09 norm 2.78D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000014185800704 Eigenvalues at current iteration: Root 1 : -126.442508977542100 Change is -0.000000001995730 DEMax= 2.00D-09 State 1 2nd order lowering -0.522408881284E-09 norm 2.79D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000017420245733 Eigenvalues at current iteration: Root 1 : -126.442508979716900 Change is -0.000000002174858 DEMax= 2.17D-09 State 1 2nd order lowering -0.420236177979E-09 norm 2.44D-06 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000009765924092 Eigenvalues at current iteration: Root 1 : -126.442508980823000 Change is -0.000000001106116 DEMax= 1.11D-09 State 1 2nd order lowering -0.189502904003E-09 norm 1.71D-06 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000006922205760 Eigenvalues at current iteration: Root 1 : -126.442508981495900 Change is -0.000000000672841 DEMax= 6.73D-10 State 1 2nd order lowering -0.189875987164E-09 norm 1.67D-06 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000009038202201 Eigenvalues at current iteration: Root 1 : -126.442508982282200 Change is -0.000000000786358 DEMax= 7.86D-10 State 1 2nd order lowering -0.147398136226E-09 norm 1.46D-06 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000005301013916 Eigenvalues at current iteration: Root 1 : -126.442508982702200 Change is -0.000000000419931 DEMax= 4.20D-10 State 1 2nd order lowering -0.716750795744E-10 norm 1.04D-06 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000003481567206 Eigenvalues at current iteration: Root 1 : -126.442508982943400 Change is -0.000000000241172 DEMax= 2.41D-10 State 1 2nd order lowering -0.567153794967E-10 norm 9.25D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000003730866032 Eigenvalues at current iteration: Root 1 : -126.442508983171700 Change is -0.000000000228326 DEMax= 2.28D-10 State 1 2nd order lowering -0.563364082866E-10 norm 9.21D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000004213577261 Eigenvalues at current iteration: Root 1 : -126.442508983407600 Change is -0.000000000235943 DEMax= 2.36D-10 State 1 2nd order lowering -0.479992235043E-10 norm 8.37D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000002800334332 Eigenvalues at current iteration: Root 1 : -126.442508983553600 Change is -0.000000000146002 DEMax= 1.46D-10 State 1 2nd order lowering -0.317975275318E-10 norm 7.02D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000002933126490 Eigenvalues at current iteration: Root 1 : -126.442508983695600 Change is -0.000000000141966 DEMax= 1.42D-10 State 1 2nd order lowering -0.379657882388E-10 norm 7.41D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000002954910745 Eigenvalues at current iteration: Root 1 : -126.442508983833400 Change is -0.000000000137831 DEMax= 1.38D-10 State 1 2nd order lowering -0.274035468932E-10 norm 6.43D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 not converged, maximum delta is 0.000002276825155 Eigenvalues at current iteration: Root 1 : -126.442508983930100 Change is -0.000000000096719 DEMax= 9.67D-11 State 1 2nd order lowering -0.200116104261E-10 norm 5.50D-07 Iteration 29 internal iteration 29 dimension is 29 Root 1 not converged, maximum delta is 0.000001969908945 Eigenvalues at current iteration: Root 1 : -126.442508984003500 Change is -0.000000000073342 DEMax= 7.33D-11 State 1 2nd order lowering -0.171609359971E-10 norm 5.03D-07 Iteration 30 internal iteration 30 dimension is 30 Root 1 not converged, maximum delta is 0.000001821679248 Eigenvalues at current iteration: Root 1 : -126.442508984064000 Change is -0.000000000060510 DEMax= 6.05D-11 State 1 2nd order lowering -0.111814538619E-10 norm 4.03D-07 Iteration 31 internal iteration 31 dimension is 31 Root 1 not converged, maximum delta is 0.000001088132219 Eigenvalues at current iteration: Root 1 : -126.442508984095900 Change is -0.000000000031946 DEMax= 3.19D-11 State 1 2nd order lowering -0.599446435863E-11 norm 3.03D-07 Iteration 32 internal iteration 32 dimension is 32 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442508984118000 Change is -0.000000000022041 DEMax= 2.20D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425089841 Full Convergence on CI vector ITN= 3 MaxIt=*** E= -126.4425089841 DE=-7.77D-06 Acc= 1.00D-10 Lan= 32 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425090 ( 1) 0.8200361 ( 435)-0.2921336 ( 10)-0.1630436 ( 45)-0.1630436 ( 443)-0.1574854 ( 467) 0.1574854 ( 410) 0.1507480 ( 415)-0.1507480 ( 40) 0.1232496 ( 48) 0.0913501 ( 666) 0.0838001 ( 1275) 0.0838001 ( 1261)-0.0625554 ( 36)-0.0544599 ( 3)-0.0544599 ( 190) 0.0489597 ( 465)-0.0482607 ( 496)-0.0482607 ( 649) 0.0482225 ( 1244)-0.0482225 ( 3832) 0.0459338 ( 3837)-0.0459338 ( 1310)-0.0438911 ( 1499)-0.0392201 ( 795) 0.0392201 ( 3916)-0.0329452 ( 172)-0.0318995 ( 2145)-0.0317077 ( 3746) 0.0288873 ( 3666)-0.0288873 ( 662) 0.0227869 ( 1257)-0.0227869 ( 3606) 0.0218999 ( 3620)-0.0218999 ( 7)-0.0196805 ( 37) 0.0196805 ( 10203)-0.0193995 ( 10189) 0.0193995 ( 10154)-0.0192978 ( 3582)-0.0187076 ( 3577) 0.0187076 ( 2109) 0.0186643 ( 6217)-0.0170464 ( 4951) 0.0170464 ( 4969)-0.0156038 ( 6235) 0.0156038 ( 2116)-0.0154862 ( 2130) 0.0154862 ( 3589) 0.0150417 ( 10172) 0.0142552 ( 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 : -126.442510238051900 DEMax= 0.00D+00 State 1 2nd order lowering -0.219786322373E-07 norm 2.00D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000018562898248 Eigenvalues at current iteration: Root 1 : -126.442510378148500 Change is -0.000000140096631 DEMax= 1.40D-07 State 1 2nd order lowering -0.227708401149E-07 norm 1.87D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000016160226208 Eigenvalues at current iteration: Root 1 : -126.442510460798800 Change is -0.000000082650260 DEMax= 8.27D-08 State 1 2nd order lowering -0.629565457146E-08 norm 9.96D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000008106509989 Eigenvalues at current iteration: Root 1 : -126.442510479973100 Change is -0.000000019174280 DEMax= 1.92D-08 State 1 2nd order lowering -0.186791255234E-08 norm 5.55D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000008978769981 Eigenvalues at current iteration: Root 1 : -126.442510487589700 Change is -0.000000007616677 DEMax= 7.62D-09 State 1 2nd order lowering -0.327824689029E-08 norm 6.58D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000019001320733 Eigenvalues at current iteration: Root 1 : -126.442510499771100 Change is -0.000000012181360 DEMax= 1.22D-08 State 1 2nd order lowering -0.222680711011E-08 norm 5.77D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000014008072031 Eigenvalues at current iteration: Root 1 : -126.442510506896000 Change is -0.000000007124868 DEMax= 7.12D-09 State 1 2nd order lowering -0.908317424907E-09 norm 3.81D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000009192284530 Eigenvalues at current iteration: Root 1 : -126.442510510314800 Change is -0.000000003418819 DEMax= 3.42D-09 State 1 2nd order lowering -0.956379207405E-09 norm 3.68D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000010386653756 Eigenvalues at current iteration: Root 1 : -126.442510513540600 Change is -0.000000003225864 DEMax= 3.23D-09 State 1 2nd order lowering -0.689105843869E-09 norm 3.21D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000009401885548 Eigenvalues at current iteration: Root 1 : -126.442510516059200 Change is -0.000000002518519 DEMax= 2.52D-09 State 1 2nd order lowering -0.373157190312E-09 norm 2.34D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000004351057612 Eigenvalues at current iteration: Root 1 : -126.442510517040300 Change is -0.000000000981174 DEMax= 9.81D-10 State 1 2nd order lowering -0.198174307078E-09 norm 1.77D-06 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000006278719695 Eigenvalues at current iteration: Root 1 : -126.442510517979200 Change is -0.000000000938883 DEMax= 9.39D-10 State 1 2nd order lowering -0.300673947462E-09 norm 2.05D-06 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000009092264650 Eigenvalues at current iteration: Root 1 : -126.442510519115000 Change is -0.000000001135817 DEMax= 1.14D-09 State 1 2nd order lowering -0.159500625441E-09 norm 1.57D-06 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000005175412291 Eigenvalues at current iteration: Root 1 : -126.442510519631600 Change is -0.000000000516550 DEMax= 5.17D-10 State 1 2nd order lowering -0.120608733746E-09 norm 1.33D-06 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000005126720040 Eigenvalues at current iteration: Root 1 : -126.442510520047300 Change is -0.000000000415668 DEMax= 4.16D-10 State 1 2nd order lowering -0.944965479690E-10 norm 1.20D-06 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000006175452402 Eigenvalues at current iteration: Root 1 : -126.442510520462500 Change is -0.000000000415270 DEMax= 4.15D-10 State 1 2nd order lowering -0.904225140153E-10 norm 1.14D-06 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000004449884559 Eigenvalues at current iteration: Root 1 : -126.442510520723200 Change is -0.000000000260670 DEMax= 2.61D-10 State 1 2nd order lowering -0.423074266676E-10 norm 8.04D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000002948072113 Eigenvalues at current iteration: Root 1 : -126.442510520862700 Change is -0.000000000139522 DEMax= 1.40D-10 State 1 2nd order lowering -0.308422087386E-10 norm 6.82D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000003063020125 Eigenvalues at current iteration: Root 1 : -126.442510520979800 Change is -0.000000000117097 DEMax= 1.17D-10 State 1 2nd order lowering -0.286411406823E-10 norm 6.50D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000003247310626 Eigenvalues at current iteration: Root 1 : -126.442510521084900 Change is -0.000000000105075 DEMax= 1.05D-10 State 1 2nd order lowering -0.216621284906E-10 norm 5.60D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000002331584603 Eigenvalues at current iteration: Root 1 : -126.442510521149400 Change is -0.000000000064475 DEMax= 6.45D-11 State 1 2nd order lowering -0.115444271133E-10 norm 4.22D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 not converged, maximum delta is 0.000001879408013 Eigenvalues at current iteration: Root 1 : -126.442510521191500 Change is -0.000000000042149 DEMax= 4.21D-11 State 1 2nd order lowering -0.117546638427E-10 norm 4.21D-07 Iteration 23 internal iteration 23 dimension is 23 Root 1 not converged, maximum delta is 0.000003015946581 Eigenvalues at current iteration: Root 1 : -126.442510521249800 Change is -0.000000000058279 DEMax= 5.83D-11 State 1 2nd order lowering -0.126651991994E-10 norm 4.25D-07 Iteration 24 internal iteration 24 dimension is 24 Root 1 not converged, maximum delta is 0.000002046394909 Eigenvalues at current iteration: Root 1 : -126.442510521286100 Change is -0.000000000036266 DEMax= 3.63D-11 State 1 2nd order lowering -0.739360947590E-11 norm 3.36D-07 Iteration 25 internal iteration 25 dimension is 25 Root 1 not converged, maximum delta is 0.000001723471016 Eigenvalues at current iteration: Root 1 : -126.442510521313600 Change is -0.000000000027526 DEMax= 2.75D-11 State 1 2nd order lowering -0.663740607464E-11 norm 3.14D-07 Iteration 26 internal iteration 26 dimension is 26 Root 1 not converged, maximum delta is 0.000001640107477 Eigenvalues at current iteration: Root 1 : -126.442510521338100 Change is -0.000000000024471 DEMax= 2.45D-11 State 1 2nd order lowering -0.548866554020E-11 norm 2.85D-07 Iteration 27 internal iteration 27 dimension is 27 Root 1 not converged, maximum delta is 0.000001378156222 Eigenvalues at current iteration: Root 1 : -126.442510521357500 Change is -0.000000000019483 DEMax= 1.95D-11 State 1 2nd order lowering -0.391243225202E-11 norm 2.40D-07 Iteration 28 internal iteration 28 dimension is 28 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442510521369600 Change is -0.000000000012065 DEMax= 1.21D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425105214 Full Convergence on CI vector ITN= 4 MaxIt=*** E= -126.4425105214 DE=-1.54D-06 Acc= 1.00D-10 Lan= 28 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425105 ( 1) 0.8200327 ( 435)-0.2920063 ( 45)-0.1630845 ( 10)-0.1630845 ( 443)-0.1575052 ( 467) 0.1575052 ( 410) 0.1507842 ( 415)-0.1507842 ( 40) 0.1232791 ( 48) 0.0913834 ( 1275) 0.0837982 ( 666) 0.0837982 ( 1261)-0.0625532 ( 3)-0.0544673 ( 36)-0.0544673 ( 190) 0.0489683 ( 465)-0.0482752 ( 496)-0.0482752 ( 1244)-0.0482394 ( 649) 0.0482394 ( 3832) 0.0459287 ( 3837)-0.0459287 ( 1310)-0.0438920 ( 795) 0.0392286 ( 1499)-0.0392286 ( 3916)-0.0329334 ( 172)-0.0318956 ( 2145)-0.0317072 ( 3666)-0.0288864 ( 3746) 0.0288864 ( 662) 0.0227868 ( 1257)-0.0227868 ( 3606) 0.0218948 ( 3620)-0.0218948 ( 7)-0.0195742 ( 37) 0.0195742 ( 10189) 0.0193919 ( 10203)-0.0193919 ( 10154)-0.0193011 ( 3582)-0.0186998 ( 3577) 0.0186998 ( 2109) 0.0186611 ( 4951) 0.0170423 ( 6217)-0.0170423 ( 6235) 0.0156027 ( 4969)-0.0156027 ( 2130) 0.0154983 ( 2116)-0.0154983 ( 3589) 0.0150406 ( 10172) 0.0142547 ( 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 : -126.442511024733000 DEMax= 0.00D+00 State 1 2nd order lowering -0.108515394218E-07 norm 1.40D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000014374502465 Eigenvalues at current iteration: Root 1 : -126.442511092101900 Change is -0.000000067368916 DEMax= 6.74D-08 State 1 2nd order lowering -0.107157803064E-07 norm 1.28D-05 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000011718785168 Eigenvalues at current iteration: Root 1 : -126.442511129186500 Change is -0.000000037084561 DEMax= 3.71D-08 State 1 2nd order lowering -0.249502853764E-08 norm 6.22D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003614212873 Eigenvalues at current iteration: Root 1 : -126.442511136117200 Change is -0.000000006930719 DEMax= 6.93D-09 State 1 2nd order lowering -0.419770982486E-09 norm 2.64D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000002633673684 Eigenvalues at current iteration: Root 1 : -126.442511137674900 Change is -0.000000001557694 DEMax= 1.56D-09 State 1 2nd order lowering -0.608097845745E-09 norm 2.85D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000005437751637 Eigenvalues at current iteration: Root 1 : -126.442511139835200 Change is -0.000000002160277 DEMax= 2.16D-09 State 1 2nd order lowering -0.383403402827E-09 norm 2.39D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000004243852208 Eigenvalues at current iteration: Root 1 : -126.442511141027800 Change is -0.000000001192660 DEMax= 1.19D-09 State 1 2nd order lowering -0.156271076526E-09 norm 1.59D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000003535108644 Eigenvalues at current iteration: Root 1 : -126.442511141658500 Change is -0.000000000630720 DEMax= 6.31D-10 State 1 2nd order lowering -0.180755781077E-09 norm 1.61D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000004502722746 Eigenvalues at current iteration: Root 1 : -126.442511142298600 Change is -0.000000000640085 DEMax= 6.40D-10 State 1 2nd order lowering -0.160472707016E-09 norm 1.53D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000004685534708 Eigenvalues at current iteration: Root 1 : -126.442511142871200 Change is -0.000000000572598 DEMax= 5.73D-10 State 1 2nd order lowering -0.850522970824E-10 norm 1.12D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000002400982868 Eigenvalues at current iteration: Root 1 : -126.442511143101000 Change is -0.000000000229733 DEMax= 2.30D-10 State 1 2nd order lowering -0.426951217978E-10 norm 8.20D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002782483051 Eigenvalues at current iteration: Root 1 : -126.442511143286000 Change is -0.000000000184997 DEMax= 1.85D-10 State 1 2nd order lowering -0.602135771406E-10 norm 9.16D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000003998797327 Eigenvalues at current iteration: Root 1 : -126.442511143508600 Change is -0.000000000222670 DEMax= 2.23D-10 State 1 2nd order lowering -0.277565849158E-10 norm 6.55D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000002020000699 Eigenvalues at current iteration: Root 1 : -126.442511143595400 Change is -0.000000000086729 DEMax= 8.67D-11 State 1 2nd order lowering -0.222124635080E-10 norm 5.71D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000002385031314 Eigenvalues at current iteration: Root 1 : -126.442511143676600 Change is -0.000000000081243 DEMax= 8.12D-11 State 1 2nd order lowering -0.206921438148E-10 norm 5.60D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000003345904291 Eigenvalues at current iteration: Root 1 : -126.442511143772100 Change is -0.000000000095469 DEMax= 9.55D-11 State 1 2nd order lowering -0.191544574309E-10 norm 5.24D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000002171382381 Eigenvalues at current iteration: Root 1 : -126.442511143826100 Change is -0.000000000054058 DEMax= 5.41D-11 State 1 2nd order lowering -0.924891240736E-11 norm 3.80D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001747533818 Eigenvalues at current iteration: Root 1 : -126.442511143861700 Change is -0.000000000035556 DEMax= 3.56D-11 State 1 2nd order lowering -0.926193438209E-11 norm 3.68D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001926487043 Eigenvalues at current iteration: Root 1 : -126.442511143895300 Change is -0.000000000033609 DEMax= 3.36D-11 State 1 2nd order lowering -0.588163454524E-11 norm 2.97D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001296118595 Eigenvalues at current iteration: Root 1 : -126.442511143914400 Change is -0.000000000019099 DEMax= 1.91D-11 State 1 2nd order lowering -0.390839895642E-11 norm 2.40D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511143926600 Change is -0.000000000012207 DEMax= 1.22D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425111439 Full Convergence on CI vector ITN= 5 MaxIt=*** E= -126.4425111439 DE=-6.23D-07 Acc= 1.00D-10 Lan= 21 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425111 ( 1) 0.8200267 ( 435)-0.2919584 ( 10)-0.1631051 ( 45)-0.1631051 ( 467) 0.1575152 ( 443)-0.1575152 ( 410) 0.1507995 ( 415)-0.1507995 ( 40) 0.1232974 ( 48) 0.0913962 ( 666) 0.0837958 ( 1275) 0.0837958 ( 1261)-0.0625536 ( 3)-0.0544634 ( 36)-0.0544634 ( 190) 0.0489700 ( 496)-0.0482787 ( 465)-0.0482787 ( 649) 0.0482452 ( 1244)-0.0482452 ( 3832) 0.0459277 ( 3837)-0.0459277 ( 1310)-0.0438891 ( 1499)-0.0392299 ( 795) 0.0392299 ( 3916)-0.0329291 ( 172)-0.0319012 ( 2145)-0.0317003 ( 3746) 0.0288864 ( 3666)-0.0288864 ( 662) 0.0227886 ( 1257)-0.0227886 ( 3620)-0.0218926 ( 3606) 0.0218926 ( 37) 0.0195420 ( 7)-0.0195420 ( 10203)-0.0193893 ( 10189) 0.0193893 ( 10154)-0.0193025 ( 3577) 0.0186950 ( 3582)-0.0186950 ( 2109) 0.0186646 ( 6217)-0.0170413 ( 4951) 0.0170413 ( 4969)-0.0156029 ( 6235) 0.0156029 ( 2130) 0.0155057 ( 2116)-0.0155057 ( 3589) 0.0150390 ( 10172) 0.0142549 ( 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 : -126.442511404767200 DEMax= 0.00D+00 State 1 2nd order lowering -0.612801993383E-08 norm 1.06D-05 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000012350439818 Eigenvalues at current iteration: Root 1 : -126.442511443538900 Change is -0.000000038771773 DEMax= 3.88D-08 State 1 2nd order lowering -0.607278390913E-08 norm 9.60D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000009537850536 Eigenvalues at current iteration: Root 1 : -126.442511463951600 Change is -0.000000020412699 DEMax= 2.04D-08 State 1 2nd order lowering -0.133134581960E-08 norm 4.53D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002517588223 Eigenvalues at current iteration: Root 1 : -126.442511467507400 Change is -0.000000003555712 DEMax= 3.56D-09 State 1 2nd order lowering -0.200371408066E-09 norm 1.78D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511468076600 Change is -0.000000000569287 DEMax= 5.69D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425114681 Full Convergence on CI vector ITN= 6 MaxIt=*** E= -126.4425114681 DE=-3.24D-07 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425115 ( 1)-0.8200235 ( 435) 0.2919535 ( 10) 0.1631100 ( 45) 0.1631100 ( 467)-0.1575157 ( 443) 0.1575157 ( 410)-0.1508014 ( 415) 0.1508014 ( 40)-0.1233032 ( 48)-0.0913976 ( 666)-0.0837955 ( 1275)-0.0837955 ( 1261) 0.0625546 ( 3) 0.0544626 ( 36) 0.0544626 ( 190)-0.0489697 ( 496) 0.0482787 ( 465) 0.0482787 ( 649)-0.0482452 ( 1244) 0.0482452 ( 3837) 0.0459286 ( 3832)-0.0459286 ( 1310) 0.0438877 ( 795)-0.0392296 ( 1499) 0.0392296 ( 3916) 0.0329273 ( 172) 0.0319056 ( 2145) 0.0316969 ( 3746)-0.0288863 ( 3666) 0.0288863 ( 662)-0.0227906 ( 1257) 0.0227906 ( 3620) 0.0218924 ( 3606)-0.0218924 ( 37)-0.0195427 ( 7) 0.0195427 ( 10203) 0.0193892 ( 10189)-0.0193892 ( 10154) 0.0193029 ( 3577)-0.0186923 ( 3582) 0.0186923 ( 2109)-0.0186670 ( 6217) 0.0170422 ( 4951)-0.0170422 ( 4969) 0.0156028 ( 6235)-0.0156028 ( 2130)-0.0155077 ( 2116) 0.0155077 ( 3589)-0.0150375 ( 10172)-0.0142548 ( 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 : -126.442511609676200 DEMax= 0.00D+00 State 1 2nd order lowering -0.370468444632E-08 norm 8.17D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000008242906259 Eigenvalues at current iteration: Root 1 : -126.442511630447600 Change is -0.000000020771338 DEMax= 2.08D-08 State 1 2nd order lowering -0.488811752339E-08 norm 8.14D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006680317315 Eigenvalues at current iteration: Root 1 : -126.442511642475000 Change is -0.000000012027471 DEMax= 1.20D-08 State 1 2nd order lowering -0.239154584427E-08 norm 5.76D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000003762602671 Eigenvalues at current iteration: Root 1 : -126.442511648311400 Change is -0.000000005836327 DEMax= 5.84D-09 State 1 2nd order lowering -0.419963615634E-09 norm 2.51D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001957568771 Eigenvalues at current iteration: Root 1 : -126.442511649336100 Change is -0.000000001024731 DEMax= 1.02D-09 State 1 2nd order lowering -0.149819442054E-09 norm 1.58D-06 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000003646542196 Eigenvalues at current iteration: Root 1 : -126.442511650173500 Change is -0.000000000837417 DEMax= 8.37D-10 State 1 2nd order lowering -0.320956236033E-09 norm 2.02D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000004994375622 Eigenvalues at current iteration: Root 1 : -126.442511651074200 Change is -0.000000000900698 DEMax= 9.01D-10 State 1 2nd order lowering -0.106564076632E-09 norm 1.30D-06 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000003145511298 Eigenvalues at current iteration: Root 1 : -126.442511651438500 Change is -0.000000000364281 DEMax= 3.64D-10 State 1 2nd order lowering -0.764181541607E-10 norm 1.07D-06 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000003306100317 Eigenvalues at current iteration: Root 1 : -126.442511651702800 Change is -0.000000000264279 DEMax= 2.64D-10 State 1 2nd order lowering -0.772969906317E-10 norm 1.07D-06 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000005672492606 Eigenvalues at current iteration: Root 1 : -126.442511652059900 Change is -0.000000000357133 DEMax= 3.57D-10 State 1 2nd order lowering -0.712272351059E-10 norm 1.02D-06 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000003993075574 Eigenvalues at current iteration: Root 1 : -126.442511652273100 Change is -0.000000000213149 DEMax= 2.13D-10 State 1 2nd order lowering -0.334434376251E-10 norm 7.12D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000002408464010 Eigenvalues at current iteration: Root 1 : -126.442511652374700 Change is -0.000000000101622 DEMax= 1.02D-10 State 1 2nd order lowering -0.284463359840E-10 norm 6.59D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000004379274285 Eigenvalues at current iteration: Root 1 : -126.442511652526200 Change is -0.000000000151488 DEMax= 1.51D-10 State 1 2nd order lowering -0.334403698678E-10 norm 6.91D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000003197022138 Eigenvalues at current iteration: Root 1 : -126.442511652624400 Change is -0.000000000098197 DEMax= 9.82D-11 State 1 2nd order lowering -0.163588515219E-10 norm 5.00D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000002151735111 Eigenvalues at current iteration: Root 1 : -126.442511652679600 Change is -0.000000000055252 DEMax= 5.53D-11 State 1 2nd order lowering -0.149462688749E-10 norm 4.74D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000003024832848 Eigenvalues at current iteration: Root 1 : -126.442511652746500 Change is -0.000000000066905 DEMax= 6.69D-11 State 1 2nd order lowering -0.165862733243E-10 norm 4.99D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000003449983008 Eigenvalues at current iteration: Root 1 : -126.442511652815900 Change is -0.000000000069349 DEMax= 6.93D-11 State 1 2nd order lowering -0.115569050719E-10 norm 4.05D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 not converged, maximum delta is 0.000001544634541 Eigenvalues at current iteration: Root 1 : -126.442511652844000 Change is -0.000000000028166 DEMax= 2.82D-11 State 1 2nd order lowering -0.632479966310E-11 norm 3.15D-07 Iteration 19 internal iteration 19 dimension is 19 Root 1 not converged, maximum delta is 0.000001954546762 Eigenvalues at current iteration: Root 1 : -126.442511652875400 Change is -0.000000000031349 DEMax= 3.13D-11 State 1 2nd order lowering -0.644493863458E-11 norm 3.09D-07 Iteration 20 internal iteration 20 dimension is 20 Root 1 not converged, maximum delta is 0.000001472454332 Eigenvalues at current iteration: Root 1 : -126.442511652897000 Change is -0.000000000021615 DEMax= 2.16D-11 State 1 2nd order lowering -0.397571588437E-11 norm 2.45D-07 Iteration 21 internal iteration 21 dimension is 21 Root 1 not converged, maximum delta is 0.000001041643059 Eigenvalues at current iteration: Root 1 : -126.442511652910800 Change is -0.000000000013756 DEMax= 1.38D-11 State 1 2nd order lowering -0.284664769524E-11 norm 2.06D-07 Iteration 22 internal iteration 22 dimension is 22 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511652920400 Change is -0.000000000009663 DEMax= 9.66D-12 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425116529 Full Convergence on CI vector ITN= 7 MaxIt=*** E= -126.4425116529 DE=-1.85D-07 Acc= 1.00D-10 Lan= 22 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425117 ( 1) 0.8200128 ( 435)-0.2919348 ( 10)-0.1631247 ( 45)-0.1631247 ( 467) 0.1575269 ( 443)-0.1575269 ( 415)-0.1508119 ( 410) 0.1508119 ( 40) 0.1233187 ( 48) 0.0914056 ( 666) 0.0837942 ( 1275) 0.0837942 ( 1261)-0.0625577 ( 36)-0.0544506 ( 3)-0.0544506 ( 190) 0.0489691 ( 465)-0.0482800 ( 496)-0.0482800 ( 649) 0.0482479 ( 1244)-0.0482479 ( 3832) 0.0459276 ( 3837)-0.0459276 ( 1310)-0.0438837 ( 1499)-0.0392286 ( 795) 0.0392286 ( 3916)-0.0329256 ( 172)-0.0319130 ( 2145)-0.0316888 ( 3746) 0.0288860 ( 3666)-0.0288860 ( 1257)-0.0227928 ( 662) 0.0227928 ( 3620)-0.0218914 ( 3606) 0.0218914 ( 7)-0.0195252 ( 37) 0.0195252 ( 10203)-0.0193881 ( 10189) 0.0193881 ( 10154)-0.0193030 ( 3582)-0.0186904 ( 3577) 0.0186904 ( 2109) 0.0186740 ( 6217)-0.0170416 ( 4951) 0.0170416 ( 4969)-0.0156035 ( 6235) 0.0156035 ( 2130) 0.0155140 ( 2116)-0.0155140 ( 3589) 0.0150363 ( 10172) 0.0142553 ( 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 : -126.442511736961500 DEMax= 0.00D+00 State 1 2nd order lowering -0.215748782718E-08 norm 6.28D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000008571195547 Eigenvalues at current iteration: Root 1 : -126.442511751267800 Change is -0.000000014306295 DEMax= 1.43D-08 State 1 2nd order lowering -0.219432354230E-08 norm 5.75D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000006045209086 Eigenvalues at current iteration: Root 1 : -126.442511758344600 Change is -0.000000007076821 DEMax= 7.08D-09 State 1 2nd order lowering -0.473904994042E-09 norm 2.68D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001263275041 Eigenvalues at current iteration: Root 1 : -126.442511759531900 Change is -0.000000001187345 DEMax= 1.19D-09 State 1 2nd order lowering -0.101713589321E-09 norm 1.20D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511759731600 Change is -0.000000000199691 DEMax= 2.00D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425117597 Full Convergence on CI vector ITN= 8 MaxIt=*** E= -126.4425117597 DE=-1.07D-07 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425118 ( 1)-0.8200100 ( 435) 0.2919363 ( 10) 0.1631262 ( 45) 0.1631262 ( 467)-0.1575274 ( 443) 0.1575274 ( 415) 0.1508129 ( 410)-0.1508129 ( 40)-0.1233211 ( 48)-0.0914056 ( 1275)-0.0837947 ( 666)-0.0837947 ( 1261) 0.0625590 ( 36) 0.0544499 ( 3) 0.0544499 ( 190)-0.0489676 ( 465) 0.0482799 ( 496) 0.0482799 ( 649)-0.0482473 ( 1244) 0.0482473 ( 3832)-0.0459283 ( 3837) 0.0459283 ( 1310) 0.0438832 ( 1499) 0.0392280 ( 795)-0.0392280 ( 3916) 0.0329253 ( 172) 0.0319154 ( 2145) 0.0316864 ( 3746)-0.0288860 ( 3666) 0.0288860 ( 1257) 0.0227940 ( 662)-0.0227940 ( 3620) 0.0218912 ( 3606)-0.0218912 ( 37)-0.0195296 ( 7) 0.0195296 ( 10203) 0.0193885 ( 10189)-0.0193885 ( 10154) 0.0193034 ( 3582) 0.0186895 ( 3577)-0.0186895 ( 2109)-0.0186758 ( 6217) 0.0170422 ( 4951)-0.0170422 ( 4969) 0.0156033 ( 6235)-0.0156033 ( 2130)-0.0155152 ( 2116) 0.0155152 ( 3589)-0.0150354 ( 10172)-0.0142554 ( 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 : -126.442511807332700 DEMax= 0.00D+00 State 1 2nd order lowering -0.128411612266E-08 norm 4.83D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005623082255 Eigenvalues at current iteration: Root 1 : -126.442511815325000 Change is -0.000000007992355 DEMax= 7.99D-09 State 1 2nd order lowering -0.156429255622E-08 norm 4.70D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003909381935 Eigenvalues at current iteration: Root 1 : -126.442511819324300 Change is -0.000000003999261 DEMax= 4.00D-09 State 1 2nd order lowering -0.878257505621E-09 norm 3.41D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000002045112766 Eigenvalues at current iteration: Root 1 : -126.442511821199500 Change is -0.000000001875208 DEMax= 1.88D-09 State 1 2nd order lowering -0.132163691456E-09 norm 1.42D-06 Iteration 5 internal iteration 5 dimension is 5 Root 1 not converged, maximum delta is 0.000001151705904 Eigenvalues at current iteration: Root 1 : -126.442511821536400 Change is -0.000000000336925 DEMax= 3.37D-10 State 1 2nd order lowering -0.478468137532E-10 norm 9.05D-07 Iteration 6 internal iteration 6 dimension is 6 Root 1 not converged, maximum delta is 0.000001915184439 Eigenvalues at current iteration: Root 1 : -126.442511821912900 Change is -0.000000000376545 DEMax= 3.77D-10 State 1 2nd order lowering -0.898285354618E-10 norm 1.08D-06 Iteration 7 internal iteration 7 dimension is 7 Root 1 not converged, maximum delta is 0.000001349376725 Eigenvalues at current iteration: Root 1 : -126.442511822115100 Change is -0.000000000202164 DEMax= 2.02D-10 State 1 2nd order lowering -0.322120496351E-10 norm 7.04D-07 Iteration 8 internal iteration 8 dimension is 8 Root 1 not converged, maximum delta is 0.000001237678738 Eigenvalues at current iteration: Root 1 : -126.442511822228200 Change is -0.000000000113133 DEMax= 1.13D-10 State 1 2nd order lowering -0.193027470608E-10 norm 5.60D-07 Iteration 9 internal iteration 9 dimension is 9 Root 1 not converged, maximum delta is 0.000001816658517 Eigenvalues at current iteration: Root 1 : -126.442511822330700 Change is -0.000000000102432 DEMax= 1.02D-10 State 1 2nd order lowering -0.284355705344E-10 norm 6.35D-07 Iteration 10 internal iteration 10 dimension is 10 Root 1 not converged, maximum delta is 0.000002128510372 Eigenvalues at current iteration: Root 1 : -126.442511822427300 Change is -0.000000000096605 DEMax= 9.66D-11 State 1 2nd order lowering -0.221965038141E-10 norm 5.60D-07 Iteration 11 internal iteration 11 dimension is 11 Root 1 not converged, maximum delta is 0.000001765734276 Eigenvalues at current iteration: Root 1 : -126.442511822492500 Change is -0.000000000065270 DEMax= 6.53D-11 State 1 2nd order lowering -0.903167158519E-11 norm 3.83D-07 Iteration 12 internal iteration 12 dimension is 12 Root 1 not converged, maximum delta is 0.000001580300126 Eigenvalues at current iteration: Root 1 : -126.442511822533500 Change is -0.000000000040998 DEMax= 4.10D-11 State 1 2nd order lowering -0.134305225875E-10 norm 4.36D-07 Iteration 13 internal iteration 13 dimension is 13 Root 1 not converged, maximum delta is 0.000002419272613 Eigenvalues at current iteration: Root 1 : -126.442511822587000 Change is -0.000000000053419 DEMax= 5.34D-11 State 1 2nd order lowering -0.110439607318E-10 norm 4.00D-07 Iteration 14 internal iteration 14 dimension is 14 Root 1 not converged, maximum delta is 0.000001711663826 Eigenvalues at current iteration: Root 1 : -126.442511822620000 Change is -0.000000000033083 DEMax= 3.31D-11 State 1 2nd order lowering -0.585202511451E-11 norm 3.04D-07 Iteration 15 internal iteration 15 dimension is 15 Root 1 not converged, maximum delta is 0.000001615061849 Eigenvalues at current iteration: Root 1 : -126.442511822646200 Change is -0.000000000026162 DEMax= 2.62D-11 State 1 2nd order lowering -0.657803710290E-11 norm 3.14D-07 Iteration 16 internal iteration 16 dimension is 16 Root 1 not converged, maximum delta is 0.000001832324078 Eigenvalues at current iteration: Root 1 : -126.442511822672800 Change is -0.000000000026631 DEMax= 2.66D-11 State 1 2nd order lowering -0.857957498204E-11 norm 3.41D-07 Iteration 17 internal iteration 17 dimension is 17 Root 1 not converged, maximum delta is 0.000001910881882 Eigenvalues at current iteration: Root 1 : -126.442511822699300 Change is -0.000000000026446 DEMax= 2.64D-11 State 1 2nd order lowering -0.321436890649E-11 norm 2.26D-07 Iteration 18 internal iteration 18 dimension is 18 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511822710700 Change is -0.000000000011369 DEMax= 1.14D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425118227 Full Convergence on CI vector ITN= 9 MaxIt=*** E= -126.4425118227 DE=-6.30D-08 Acc= 1.00D-10 Lan= 18 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425118 ( 1) 0.8199997 ( 435)-0.2919418 ( 45)-0.1631337 ( 10)-0.1631337 ( 443)-0.1575353 ( 467) 0.1575353 ( 410) 0.1508159 ( 415)-0.1508159 ( 40) 0.1233303 ( 48) 0.0914081 ( 1275) 0.0837949 ( 666) 0.0837949 ( 1261)-0.0625629 ( 3)-0.0544385 ( 36)-0.0544385 ( 190) 0.0489684 ( 465)-0.0482787 ( 496)-0.0482787 ( 1244)-0.0482469 ( 649) 0.0482469 ( 3832) 0.0459277 ( 3837)-0.0459277 ( 1310)-0.0438798 ( 795) 0.0392274 ( 1499)-0.0392274 ( 3916)-0.0329246 ( 172)-0.0319222 ( 2145)-0.0316815 ( 3746) 0.0288857 ( 3666)-0.0288857 ( 662) 0.0227951 ( 1257)-0.0227951 ( 3606) 0.0218911 ( 3620)-0.0218911 ( 37) 0.0195478 ( 7)-0.0195478 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193030 ( 3582)-0.0186883 ( 3577) 0.0186883 ( 2109) 0.0186831 ( 4951) 0.0170420 ( 6217)-0.0170420 ( 6235) 0.0156043 ( 4969)-0.0156043 ( 2130) 0.0155178 ( 2116)-0.0155178 ( 3589) 0.0150345 ( 10172) 0.0142558 ( 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 : -126.442511851657500 DEMax= 0.00D+00 State 1 2nd order lowering -0.753669813035E-09 norm 3.71D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000005388660165 Eigenvalues at current iteration: Root 1 : -126.442511856699800 Change is -0.000000005042324 DEMax= 5.04D-09 State 1 2nd order lowering -0.785434247854E-09 norm 3.43D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003669276516 Eigenvalues at current iteration: Root 1 : -126.442511859131500 Change is -0.000000002431648 DEMax= 2.43D-09 State 1 2nd order lowering -0.194549333188E-09 norm 1.68D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511859550400 Change is -0.000000000418950 DEMax= 4.19D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425118596 Full Convergence on CI vector ITN= 10 MaxIt=*** E= -126.4425118596 DE=-3.68D-08 Acc= 1.00D-10 Lan= 4 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425119 ( 1)-0.8199985 ( 435) 0.2919412 ( 45) 0.1631351 ( 10) 0.1631351 ( 443) 0.1575354 ( 467)-0.1575354 ( 410)-0.1508165 ( 415) 0.1508165 ( 40)-0.1233317 ( 48)-0.0914085 ( 1275)-0.0837949 ( 666)-0.0837949 ( 1261) 0.0625632 ( 3) 0.0544378 ( 36) 0.0544378 ( 190)-0.0489681 ( 496) 0.0482785 ( 465) 0.0482785 ( 1244) 0.0482468 ( 649)-0.0482468 ( 3832)-0.0459281 ( 3837) 0.0459281 ( 1310) 0.0438797 ( 795)-0.0392273 ( 1499) 0.0392273 ( 3916) 0.0329242 ( 172) 0.0319232 ( 2145) 0.0316802 ( 3746)-0.0288859 ( 3666) 0.0288859 ( 662)-0.0227959 ( 1257) 0.0227959 ( 3606)-0.0218910 ( 3620) 0.0218910 ( 37)-0.0195485 ( 7) 0.0195485 ( 10189)-0.0193888 ( 10203) 0.0193888 ( 10154) 0.0193030 ( 3577)-0.0186880 ( 3582) 0.0186880 ( 2109)-0.0186835 ( 4951)-0.0170422 ( 6217) 0.0170422 ( 6235)-0.0156043 ( 4969) 0.0156043 ( 2130)-0.0155187 ( 2116) 0.0155187 ( 3589)-0.0150340 ( 10172)-0.0142559 ( 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 : -126.442511875818900 DEMax= 0.00D+00 State 1 2nd order lowering -0.484042970182E-09 norm 2.92D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002596379860 Eigenvalues at current iteration: Root 1 : -126.442511878040400 Change is -0.000000002221512 DEMax= 2.22D-09 State 1 2nd order lowering -0.729394742927E-09 norm 3.12D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000003430473883 Eigenvalues at current iteration: Root 1 : -126.442511880126500 Change is -0.000000002086040 DEMax= 2.09D-09 State 1 2nd order lowering -0.348236591567E-09 norm 2.16D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001329033632 Eigenvalues at current iteration: Root 1 : -126.442511880829100 Change is -0.000000000702613 DEMax= 7.03D-10 State 1 2nd order lowering -0.500777734518E-10 norm 8.85D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511880971800 Change is -0.000000000142720 DEMax= 1.43D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425118810 Full Convergence on CI vector ITN= 11 MaxIt=*** E= -126.4425118810 DE=-2.14D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425119 ( 1) 0.8199965 ( 435)-0.2919398 ( 45)-0.1631375 ( 10)-0.1631375 ( 443)-0.1575360 ( 467) 0.1575360 ( 410) 0.1508177 ( 415)-0.1508177 ( 40) 0.1233345 ( 48) 0.0914093 ( 1275) 0.0837950 ( 666) 0.0837950 ( 1261)-0.0625638 ( 3)-0.0544368 ( 36)-0.0544368 ( 190) 0.0489678 ( 465)-0.0482781 ( 496)-0.0482781 ( 1244)-0.0482469 ( 649) 0.0482469 ( 3837)-0.0459285 ( 3832) 0.0459285 ( 1310)-0.0438792 ( 795) 0.0392271 ( 1499)-0.0392271 ( 3916)-0.0329237 ( 172)-0.0319251 ( 2145)-0.0316783 ( 3746) 0.0288859 ( 3666)-0.0288859 ( 662) 0.0227968 ( 1257)-0.0227968 ( 3606) 0.0218909 ( 3620)-0.0218909 ( 37) 0.0195485 ( 7)-0.0195485 ( 10203)-0.0193889 ( 10189) 0.0193889 ( 10154)-0.0193028 ( 3577) 0.0186877 ( 3582)-0.0186877 ( 2109) 0.0186846 ( 4951) 0.0170425 ( 6217)-0.0170425 ( 6235) 0.0156044 ( 4969)-0.0156044 ( 2130) 0.0155201 ( 2116)-0.0155201 ( 3589) 0.0150334 ( 10172) 0.0142560 ( 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 : -126.442511890867800 DEMax= 0.00D+00 State 1 2nd order lowering -0.270674338704E-09 norm 2.21D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000002318498556 Eigenvalues at current iteration: Root 1 : -126.442511892390000 Change is -0.000000001522224 DEMax= 1.52D-09 State 1 2nd order lowering -0.327934641518E-09 norm 2.17D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000002104773966 Eigenvalues at current iteration: Root 1 : -126.442511893353400 Change is -0.000000000963382 DEMax= 9.63D-10 State 1 2nd order lowering -0.189768920914E-09 norm 1.61D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001109377362 Eigenvalues at current iteration: Root 1 : -126.442511893780300 Change is -0.000000000426965 DEMax= 4.27D-10 State 1 2nd order lowering -0.397351304995E-10 norm 7.69D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511893876700 Change is -0.000000000096364 DEMax= 9.64D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425118939 Full Convergence on CI vector ITN= 12 MaxIt=*** E= -126.4425118939 DE=-1.29D-08 Acc= 1.00D-10 Lan= 5 In Davids. NSec= 427350 IMaxHF,MaxMI,MSekIn,IFactt,WhenSc,nroot 5 200 2 2 2 1 ( 1) Eigenvalue -126.4425119 ( 1)-0.8199947 ( 435) 0.2919382 ( 45) 0.1631399 ( 10) 0.1631399 ( 443) 0.1575368 ( 467)-0.1575368 ( 410)-0.1508188 ( 415) 0.1508188 ( 40)-0.1233371 ( 48)-0.0914102 ( 1275)-0.0837948 ( 666)-0.0837948 ( 1261) 0.0625644 ( 3) 0.0544356 ( 36) 0.0544356 ( 190)-0.0489677 ( 465) 0.0482779 ( 496) 0.0482779 ( 1244) 0.0482471 ( 649)-0.0482471 ( 3832)-0.0459285 ( 3837) 0.0459285 ( 1310) 0.0438786 ( 795)-0.0392268 ( 1499) 0.0392268 ( 3916) 0.0329232 ( 172) 0.0319269 ( 2145) 0.0316765 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227974 ( 1257) 0.0227974 ( 3606)-0.0218908 ( 3620) 0.0218908 ( 37)-0.0195484 ( 7) 0.0195484 ( 10189)-0.0193889 ( 10203) 0.0193889 ( 10154) 0.0193027 ( 3577)-0.0186876 ( 3582) 0.0186876 ( 2109)-0.0186859 ( 4951)-0.0170425 ( 6217) 0.0170425 ( 6235)-0.0156046 ( 4969) 0.0156046 ( 2116) 0.0155215 ( 2130)-0.0155215 ( 3589)-0.0150331 ( 10172)-0.0142560 ( 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 : -126.442511899783200 DEMax= 0.00D+00 State 1 2nd order lowering -0.158222486172E-09 norm 1.69D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001733198404 Eigenvalues at current iteration: Root 1 : -126.442511900651500 Change is -0.000000000868368 DEMax= 8.68D-10 State 1 2nd order lowering -0.208668182018E-09 norm 1.70D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001542152992 Eigenvalues at current iteration: Root 1 : -126.442511901200500 Change is -0.000000000548951 DEMax= 5.49D-10 State 1 2nd order lowering -0.126100089936E-09 norm 1.32D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001365758905 Eigenvalues at current iteration: Root 1 : -126.442511901525800 Change is -0.000000000325286 DEMax= 3.25D-10 State 1 2nd order lowering -0.283571121263E-10 norm 6.50D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511901592700 Change is -0.000000000066919 DEMax= 6.69D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119016 Full Convergence on CI vector ITN= 13 MaxIt=*** E= -126.4425119016 DE=-7.72D-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 -126.4425119 ( 1) 0.8199932 ( 435)-0.2919367 ( 45)-0.1631420 ( 10)-0.1631420 ( 443)-0.1575378 ( 467) 0.1575378 ( 410) 0.1508198 ( 415)-0.1508198 ( 40) 0.1233393 ( 48) 0.0914110 ( 1275) 0.0837946 ( 666) 0.0837946 ( 1261)-0.0625649 ( 3)-0.0544343 ( 36)-0.0544343 ( 190) 0.0489676 ( 465)-0.0482777 ( 496)-0.0482777 ( 1244)-0.0482473 ( 649) 0.0482473 ( 3837)-0.0459284 ( 3832) 0.0459284 ( 1310)-0.0438779 ( 795) 0.0392265 ( 1499)-0.0392265 ( 3916)-0.0329229 ( 172)-0.0319283 ( 2145)-0.0316751 ( 3666)-0.0288860 ( 3746) 0.0288860 ( 662) 0.0227979 ( 1257)-0.0227979 ( 3606) 0.0218906 ( 3620)-0.0218906 ( 37) 0.0195483 ( 7)-0.0195483 ( 10189) 0.0193888 ( 10203)-0.0193888 ( 10154)-0.0193025 ( 3577) 0.0186875 ( 3582)-0.0186875 ( 2109) 0.0186870 ( 4951) 0.0170425 ( 6217)-0.0170425 ( 6235) 0.0156047 ( 4969)-0.0156047 ( 2116)-0.0155228 ( 2130) 0.0155228 ( 3589) 0.0150328 ( 10172) 0.0142561 ( 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 : -126.442511905155500 DEMax= 0.00D+00 State 1 2nd order lowering -0.943912590975E-10 norm 1.30D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 not converged, maximum delta is 0.000001178196859 Eigenvalues at current iteration: Root 1 : -126.442511905627100 Change is -0.000000000471616 DEMax= 4.72D-10 State 1 2nd order lowering -0.119744701926E-09 norm 1.30D-06 Iteration 3 internal iteration 3 dimension is 3 Root 1 not converged, maximum delta is 0.000001391313154 Eigenvalues at current iteration: Root 1 : -126.442511905979500 Change is -0.000000000352358 DEMax= 3.52D-10 State 1 2nd order lowering -0.739766772564E-10 norm 1.03D-06 Iteration 4 internal iteration 4 dimension is 4 Root 1 not converged, maximum delta is 0.000001269104557 Eigenvalues at current iteration: Root 1 : -126.442511906180000 Change is -0.000000000200544 DEMax= 2.01D-10 State 1 2nd order lowering -0.216692606991E-10 norm 5.59D-07 Iteration 5 internal iteration 5 dimension is 5 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511906227000 Change is -0.000000000046910 DEMax= 4.69D-11 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119062 Full Convergence on CI vector ITN= 14 MaxIt=*** E= -126.4425119062 DE=-4.63D-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 -126.4425119 ( 1)-0.8199919 ( 435) 0.2919355 ( 45) 0.1631436 ( 10) 0.1631436 ( 443) 0.1575387 ( 467)-0.1575387 ( 410)-0.1508206 ( 415) 0.1508206 ( 40)-0.1233411 ( 48)-0.0914117 ( 666)-0.0837944 ( 1275)-0.0837944 ( 1261) 0.0625653 ( 3) 0.0544329 ( 36) 0.0544329 ( 190)-0.0489675 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482474 ( 649)-0.0482474 ( 3832)-0.0459283 ( 3837) 0.0459283 ( 1310) 0.0438774 ( 795)-0.0392261 ( 1499) 0.0392261 ( 3916) 0.0329227 ( 172) 0.0319293 ( 2145) 0.0316739 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227982 ( 1257) 0.0227982 ( 3606)-0.0218906 ( 3620) 0.0218906 ( 7) 0.0195484 ( 37)-0.0195484 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193025 ( 2109)-0.0186879 ( 3577)-0.0186875 ( 3582) 0.0186875 ( 4951)-0.0170424 ( 6217) 0.0170424 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155237 ( 2130)-0.0155237 ( 3589)-0.0150326 ( 10172)-0.0142561 ( 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 : -126.442511908383100 DEMax= 0.00D+00 State 1 2nd order lowering -0.564269927241E-10 norm 9.95D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511908631600 Change is -0.000000000248519 DEMax= 2.49D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119086 Full Convergence on CI vector ITN= 15 MaxIt=*** E= -126.4425119086 DE=-2.40D-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 -126.4425119 ( 1) 0.8199917 ( 435)-0.2919354 ( 45)-0.1631438 ( 10)-0.1631438 ( 443)-0.1575389 ( 467) 0.1575389 ( 410) 0.1508208 ( 415)-0.1508208 ( 40) 0.1233414 ( 48) 0.0914119 ( 666) 0.0837944 ( 1275) 0.0837944 ( 1261)-0.0625654 ( 3)-0.0544327 ( 36)-0.0544327 ( 190) 0.0489674 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482474 ( 649) 0.0482474 ( 3832) 0.0459283 ( 3837)-0.0459283 ( 1310)-0.0438773 ( 795) 0.0392261 ( 1499)-0.0392261 ( 3916)-0.0329227 ( 172)-0.0319295 ( 2145)-0.0316737 ( 3666)-0.0288859 ( 3746) 0.0288859 ( 662) 0.0227983 ( 1257)-0.0227983 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195485 ( 37) 0.0195485 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193025 ( 2109) 0.0186881 ( 3577) 0.0186875 ( 3582)-0.0186875 ( 6217)-0.0170424 ( 4951) 0.0170424 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155238 ( 2130) 0.0155238 ( 3589) 0.0150326 ( 10172) 0.0142561 ( 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 : -126.442511909239800 DEMax= 0.00D+00 State 1 2nd order lowering -0.990741700334E-10 norm 1.25D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511909471700 Change is -0.000000000231907 DEMax= 2.32D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119095 Full Convergence on CI vector ITN= 16 MaxIt=*** E= -126.4425119095 DE=-8.40D-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 -126.4425119 ( 1)-0.8199915 ( 435) 0.2919353 ( 45) 0.1631440 ( 10) 0.1631440 ( 443) 0.1575390 ( 467)-0.1575390 ( 410)-0.1508209 ( 415) 0.1508209 ( 40)-0.1233415 ( 48)-0.0914119 ( 666)-0.0837944 ( 1275)-0.0837944 ( 1261) 0.0625654 ( 3) 0.0544325 ( 36) 0.0544325 ( 190)-0.0489674 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482474 ( 649)-0.0482474 ( 3832)-0.0459283 ( 3837) 0.0459283 ( 1310) 0.0438772 ( 795)-0.0392260 ( 1499) 0.0392260 ( 3916) 0.0329227 ( 172) 0.0319296 ( 2145) 0.0316736 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227983 ( 1257) 0.0227983 ( 3606)-0.0218905 ( 3620) 0.0218905 ( 7) 0.0195486 ( 37)-0.0195486 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193025 ( 2109)-0.0186882 ( 3577)-0.0186874 ( 3582) 0.0186874 ( 6217) 0.0170424 ( 4951)-0.0170424 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155239 ( 2130)-0.0155239 ( 3589)-0.0150325 ( 10172)-0.0142561 ( 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 : -126.442511909629300 DEMax= 0.00D+00 State 1 2nd order lowering -0.120531249532E-09 norm 1.36D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511909878200 Change is -0.000000000248889 DEMax= 2.49D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119099 Full Convergence on CI vector ITN= 17 MaxIt=*** E= -126.4425119099 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 -126.4425119 ( 1) 0.8199914 ( 435)-0.2919353 ( 45)-0.1631441 ( 10)-0.1631441 ( 443)-0.1575391 ( 467) 0.1575391 ( 410) 0.1508209 ( 415)-0.1508209 ( 40) 0.1233417 ( 48) 0.0914120 ( 666) 0.0837944 ( 1275) 0.0837944 ( 1261)-0.0625655 ( 3)-0.0544324 ( 36)-0.0544324 ( 190) 0.0489673 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482474 ( 649) 0.0482474 ( 3837)-0.0459283 ( 3832) 0.0459283 ( 1310)-0.0438772 ( 795) 0.0392260 ( 1499)-0.0392260 ( 3916)-0.0329227 ( 172)-0.0319297 ( 2145)-0.0316734 ( 3666)-0.0288859 ( 3746) 0.0288859 ( 662) 0.0227984 ( 1257)-0.0227984 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195488 ( 37) 0.0195488 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193025 ( 2109) 0.0186883 ( 3577) 0.0186874 ( 3582)-0.0186874 ( 6217)-0.0170424 ( 4951) 0.0170424 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155240 ( 2130) 0.0155240 ( 3589) 0.0150325 ( 10172) 0.0142561 ( 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 : -126.442511909931500 DEMax= 0.00D+00 State 1 2nd order lowering -0.118823646248E-09 norm 1.35D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511910175800 Change is -0.000000000244341 DEMax= 2.44D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119102 Full Convergence on CI vector ITN= 18 MaxIt=*** E= -126.4425119102 DE=-2.98D-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 -126.4425119 ( 1)-0.8199913 ( 435) 0.2919353 ( 45) 0.1631442 ( 10) 0.1631442 ( 443) 0.1575392 ( 467)-0.1575392 ( 410)-0.1508210 ( 415) 0.1508210 ( 40)-0.1233418 ( 48)-0.0914120 ( 1275)-0.0837944 ( 666)-0.0837944 ( 1261) 0.0625655 ( 3) 0.0544323 ( 36) 0.0544323 ( 190)-0.0489673 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482474 ( 649)-0.0482474 ( 3837) 0.0459283 ( 3832)-0.0459283 ( 1310) 0.0438771 ( 795)-0.0392260 ( 1499) 0.0392260 ( 3916) 0.0329227 ( 172) 0.0319298 ( 2145) 0.0316733 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227984 ( 1257) 0.0227984 ( 3606)-0.0218905 ( 3620) 0.0218905 ( 7) 0.0195489 ( 37)-0.0195489 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193025 ( 2109)-0.0186884 ( 3577)-0.0186874 ( 3582) 0.0186874 ( 6217) 0.0170424 ( 4951)-0.0170424 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155240 ( 2130)-0.0155240 ( 3589)-0.0150325 ( 10172)-0.0142561 ( 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 : -126.442511910197800 DEMax= 0.00D+00 State 1 2nd order lowering -0.117858238716E-09 norm 1.33D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511910427200 Change is -0.000000000229477 DEMax= 2.29D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119104 Full Convergence on CI vector ITN= 19 MaxIt=*** E= -126.4425119104 DE=-2.51D-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 -126.4425119 ( 1) 0.8199912 ( 435)-0.2919353 ( 45)-0.1631443 ( 10)-0.1631443 ( 443)-0.1575393 ( 467) 0.1575393 ( 410) 0.1508211 ( 415)-0.1508211 ( 40) 0.1233419 ( 48) 0.0914120 ( 1275) 0.0837944 ( 666) 0.0837944 ( 1261)-0.0625656 ( 3)-0.0544321 ( 36)-0.0544321 ( 190) 0.0489672 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482474 ( 649) 0.0482474 ( 3837)-0.0459283 ( 3832) 0.0459283 ( 1310)-0.0438771 ( 795) 0.0392259 ( 1499)-0.0392259 ( 3916)-0.0329227 ( 172)-0.0319299 ( 2145)-0.0316732 ( 3666)-0.0288859 ( 3746) 0.0288859 ( 662) 0.0227985 ( 1257)-0.0227985 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195491 ( 37) 0.0195491 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193025 ( 2109) 0.0186885 ( 3577) 0.0186874 ( 3582)-0.0186874 ( 6217)-0.0170424 ( 4951) 0.0170424 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155241 ( 2130) 0.0155241 ( 3589) 0.0150325 ( 10172) 0.0142561 ( 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 : -126.442511910436600 DEMax= 0.00D+00 State 1 2nd order lowering -0.106118149065E-09 norm 1.27D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511910648200 Change is -0.000000000211614 DEMax= 2.12D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119106 Full Convergence on CI vector ITN= 20 MaxIt=*** E= -126.4425119106 DE=-2.21D-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 -126.4425119 ( 1)-0.8199910 ( 435) 0.2919353 ( 45) 0.1631444 ( 10) 0.1631444 ( 443) 0.1575393 ( 467)-0.1575393 ( 410)-0.1508212 ( 415) 0.1508212 ( 40)-0.1233421 ( 48)-0.0914121 ( 1275)-0.0837944 ( 666)-0.0837944 ( 1261) 0.0625656 ( 3) 0.0544320 ( 36) 0.0544320 ( 190)-0.0489671 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482473 ( 649)-0.0482473 ( 3837) 0.0459283 ( 3832)-0.0459283 ( 1310) 0.0438770 ( 795)-0.0392259 ( 1499) 0.0392259 ( 3916) 0.0329227 ( 172) 0.0319300 ( 2145) 0.0316730 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227985 ( 1257) 0.0227985 ( 3606)-0.0218905 ( 3620) 0.0218905 ( 7) 0.0195493 ( 37)-0.0195493 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193025 ( 2109)-0.0186886 ( 3577)-0.0186874 ( 3582) 0.0186874 ( 6217) 0.0170424 ( 4951)-0.0170424 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155241 ( 2130)-0.0155241 ( 3589)-0.0150324 ( 10172)-0.0142561 ( 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 : -126.442511910652300 DEMax= 0.00D+00 State 1 2nd order lowering -0.997102447075E-10 norm 1.22D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511910843800 Change is -0.000000000191505 DEMax= 1.92D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119108 Full Convergence on CI vector ITN= 21 MaxIt=*** E= -126.4425119108 DE=-1.96D-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 -126.4425119 ( 1) 0.8199909 ( 435)-0.2919353 ( 45)-0.1631445 ( 10)-0.1631445 ( 443)-0.1575394 ( 467) 0.1575394 ( 410) 0.1508212 ( 415)-0.1508212 ( 40) 0.1233422 ( 48) 0.0914121 ( 666) 0.0837944 ( 1275) 0.0837944 ( 1261)-0.0625657 ( 3)-0.0544319 ( 36)-0.0544319 ( 190) 0.0489670 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482473 ( 649) 0.0482473 ( 3837)-0.0459283 ( 3832) 0.0459283 ( 1310)-0.0438770 ( 795) 0.0392258 ( 1499)-0.0392258 ( 3916)-0.0329227 ( 172)-0.0319301 ( 2145)-0.0316729 ( 3666)-0.0288859 ( 3746) 0.0288859 ( 662) 0.0227985 ( 1257)-0.0227985 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195495 ( 37) 0.0195495 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193025 ( 2109) 0.0186887 ( 3577) 0.0186873 ( 3582)-0.0186873 ( 6217)-0.0170424 ( 4951) 0.0170424 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155242 ( 2130) 0.0155242 ( 3589) 0.0150324 ( 10172) 0.0142562 ( 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 : -126.442511910844700 DEMax= 0.00D+00 State 1 2nd order lowering -0.874656145352E-10 norm 1.15D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511911017600 Change is -0.000000000172875 DEMax= 1.73D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119110 Full Convergence on CI vector ITN= 22 MaxIt=*** E= -126.4425119110 DE=-1.74D-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 -126.4425119 ( 1)-0.8199908 ( 435) 0.2919354 ( 45) 0.1631446 ( 10) 0.1631446 ( 443) 0.1575395 ( 467)-0.1575395 ( 410)-0.1508213 ( 415) 0.1508213 ( 40)-0.1233423 ( 48)-0.0914121 ( 666)-0.0837944 ( 1275)-0.0837944 ( 1261) 0.0625657 ( 3) 0.0544318 ( 36) 0.0544318 ( 190)-0.0489670 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482473 ( 649)-0.0482473 ( 3837) 0.0459283 ( 3832)-0.0459283 ( 1310) 0.0438769 ( 795)-0.0392258 ( 1499) 0.0392258 ( 3916) 0.0329227 ( 172) 0.0319302 ( 2145) 0.0316728 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227986 ( 1257) 0.0227986 ( 3606)-0.0218905 ( 3620) 0.0218905 ( 7) 0.0195497 ( 37)-0.0195497 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193026 ( 2109)-0.0186888 ( 3577)-0.0186873 ( 3582) 0.0186873 ( 6217) 0.0170424 ( 4951)-0.0170424 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155242 ( 2130)-0.0155242 ( 3589)-0.0150324 ( 10172)-0.0142562 ( 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 : -126.442511911006900 DEMax= 0.00D+00 State 1 2nd order lowering -0.811076464875E-10 norm 1.10D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511911162700 Change is -0.000000000155794 DEMax= 1.56D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119112 Full Convergence on CI vector ITN= 23 MaxIt=*** E= -126.4425119112 DE=-1.45D-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 -126.4425119 ( 1) 0.8199906 ( 435)-0.2919355 ( 45)-0.1631446 ( 10)-0.1631446 ( 443)-0.1575396 ( 467) 0.1575396 ( 410) 0.1508214 ( 415)-0.1508214 ( 40) 0.1233424 ( 48) 0.0914121 ( 666) 0.0837944 ( 1275) 0.0837944 ( 1261)-0.0625658 ( 3)-0.0544316 ( 36)-0.0544316 ( 190) 0.0489669 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482473 ( 649) 0.0482473 ( 3837)-0.0459283 ( 3832) 0.0459283 ( 1310)-0.0438769 ( 795) 0.0392257 ( 1499)-0.0392257 ( 3916)-0.0329227 ( 172)-0.0319303 ( 2145)-0.0316727 ( 3666)-0.0288859 ( 3746) 0.0288859 ( 662) 0.0227986 ( 1257)-0.0227986 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195499 ( 37) 0.0195499 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193026 ( 2109) 0.0186889 ( 3577) 0.0186873 ( 3582)-0.0186873 ( 6217)-0.0170425 ( 4951) 0.0170425 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155243 ( 2130) 0.0155243 ( 3589) 0.0150324 ( 10172) 0.0142562 ( 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 : -126.442511911146200 DEMax= 0.00D+00 State 1 2nd order lowering -0.717269812086E-10 norm 1.04D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511911288200 Change is -0.000000000141995 DEMax= 1.42D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119113 Full Convergence on CI vector ITN= 24 MaxIt=*** E= -126.4425119113 DE=-1.25D-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 -126.4425119 ( 1)-0.8199905 ( 435) 0.2919356 ( 45) 0.1631447 ( 10) 0.1631447 ( 443) 0.1575397 ( 467)-0.1575397 ( 410)-0.1508215 ( 415) 0.1508215 ( 40)-0.1233425 ( 48)-0.0914121 ( 666)-0.0837944 ( 1275)-0.0837944 ( 1261) 0.0625659 ( 3) 0.0544315 ( 36) 0.0544315 ( 190)-0.0489668 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482473 ( 649)-0.0482473 ( 3837) 0.0459283 ( 3832)-0.0459283 ( 1310) 0.0438769 ( 795)-0.0392257 ( 1499) 0.0392257 ( 3916) 0.0329227 ( 172) 0.0319304 ( 2145) 0.0316726 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227987 ( 1257) 0.0227987 ( 3606)-0.0218905 ( 3620) 0.0218905 ( 7) 0.0195501 ( 37)-0.0195501 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193026 ( 2109)-0.0186890 ( 3577)-0.0186873 ( 3582) 0.0186873 ( 6217) 0.0170425 ( 4951)-0.0170425 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155243 ( 2130)-0.0155243 ( 3589)-0.0150323 ( 10172)-0.0142562 ( 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 : -126.442511911259000 DEMax= 0.00D+00 State 1 2nd order lowering -0.674889053218E-10 norm 1.00D-06 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511911389400 Change is -0.000000000130427 DEMax= 1.30D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119114 Full Convergence on CI vector ITN= 25 MaxIt=*** E= -126.4425119114 DE=-1.01D-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 -126.4425119 ( 1) 0.8199903 ( 435)-0.2919357 ( 45)-0.1631448 ( 10)-0.1631448 ( 443)-0.1575398 ( 467) 0.1575398 ( 410) 0.1508215 ( 415)-0.1508215 ( 40) 0.1233426 ( 48) 0.0914121 ( 666) 0.0837944 ( 1275) 0.0837944 ( 1261)-0.0625659 ( 3)-0.0544314 ( 36)-0.0544314 ( 190) 0.0489667 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482472 ( 649) 0.0482472 ( 3837)-0.0459283 ( 3832) 0.0459283 ( 1310)-0.0438768 ( 795) 0.0392257 ( 1499)-0.0392257 ( 3916)-0.0329227 ( 172)-0.0319305 ( 2145)-0.0316725 ( 3666)-0.0288859 ( 3746) 0.0288859 ( 662) 0.0227987 ( 1257)-0.0227987 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195503 ( 37) 0.0195503 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193026 ( 2109) 0.0186891 ( 3577) 0.0186873 ( 3582)-0.0186873 ( 6217)-0.0170425 ( 4951) 0.0170425 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155243 ( 2130) 0.0155243 ( 3589) 0.0150323 ( 10172) 0.0142562 ( 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 : -126.442511911353400 DEMax= 0.00D+00 State 1 2nd order lowering -0.610882307945E-10 norm 9.60D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511911474800 Change is -0.000000000121332 DEMax= 1.21D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119115 Full Convergence on CI vector ITN= 26 MaxIt=*** E= -126.4425119115 DE=-8.53D-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 -126.4425119 ( 1)-0.8199902 ( 435) 0.2919358 ( 45) 0.1631448 ( 10) 0.1631448 ( 443) 0.1575399 ( 467)-0.1575399 ( 410)-0.1508216 ( 415) 0.1508216 ( 40)-0.1233427 ( 48)-0.0914122 ( 666)-0.0837945 ( 1275)-0.0837945 ( 1261) 0.0625660 ( 3) 0.0544313 ( 36) 0.0544313 ( 190)-0.0489666 ( 496) 0.0482775 ( 465) 0.0482775 ( 1244) 0.0482472 ( 649)-0.0482472 ( 3837) 0.0459283 ( 3832)-0.0459283 ( 1310) 0.0438768 ( 795)-0.0392256 ( 1499) 0.0392256 ( 3916) 0.0329227 ( 172) 0.0319306 ( 2145) 0.0316724 ( 3666) 0.0288859 ( 3746)-0.0288859 ( 662)-0.0227987 ( 1257) 0.0227987 ( 3606)-0.0218905 ( 3620) 0.0218905 ( 7) 0.0195505 ( 37)-0.0195505 ( 10189)-0.0193887 ( 10203) 0.0193887 ( 10154) 0.0193026 ( 2109)-0.0186892 ( 3577)-0.0186873 ( 3582) 0.0186873 ( 6217) 0.0170425 ( 4951)-0.0170425 ( 6235)-0.0156048 ( 4969) 0.0156048 ( 2116) 0.0155243 ( 2130)-0.0155243 ( 3589)-0.0150323 ( 10172)-0.0142562 ( 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 : -126.442511911436000 DEMax= 0.00D+00 State 1 2nd order lowering -0.583275226798E-10 norm 9.35D-07 Iteration 2 internal iteration 2 dimension is 2 Root 1 has converged. Eigenvalues at current iteration: Root 1 : -126.442511911549100 Change is -0.000000000113118 DEMax= 1.13D-10 Convergence achieved on expansion vectors. ibunc,ibunc2,ibuvec 641 640 23 Energy state 1 = -126.4425119115 Full Convergence on CI vector ( 1) Final Eigenvalue -126.4425119 ( 1) 0.8199900 ( 435)-0.2919359 ( 45)-0.1631449 ( 10)-0.1631449 ( 443)-0.1575400 ( 467) 0.1575400 ( 410) 0.1508217 ( 415)-0.1508217 ( 40) 0.1233428 ( 48) 0.0914122 ( 666) 0.0837945 ( 1275) 0.0837945 ( 1261)-0.0625661 ( 3)-0.0544311 ( 36)-0.0544311 ( 190) 0.0489665 ( 496)-0.0482775 ( 465)-0.0482775 ( 1244)-0.0482472 ( 649) 0.0482472 ( 3837)-0.0459283 ( 3832) 0.0459283 ( 1310)-0.0438768 ( 795) 0.0392256 ( 1499)-0.0392256 ( 3916)-0.0329227 ( 172)-0.0319307 ( 2145)-0.0316723 ( 3666)-0.0288858 ( 3746) 0.0288858 ( 662) 0.0227988 ( 1257)-0.0227988 ( 3606) 0.0218905 ( 3620)-0.0218905 ( 7)-0.0195507 ( 37) 0.0195507 ( 10189) 0.0193887 ( 10203)-0.0193887 ( 10154)-0.0193026 ( 2109) 0.0186893 ( 3577) 0.0186872 ( 3582)-0.0186872 ( 6217)-0.0170425 ( 4951) 0.0170425 ( 6235) 0.0156048 ( 4969)-0.0156048 ( 2116)-0.0155243 ( 2130) 0.0155243 ( 3589) 0.0150323 ( 10172) 0.0142562 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.199998D+01 2 0.792011D-07 0.199997D+01 3 -0.421916D-08 0.196229D-08 0.197878D+01 4 0.797655D-09 0.283396D-08 0.479966D-06 0.165511D+01 5 0.537820D-19 0.620644D-19 0.413979D-17 -0.403353D-16 0.181071D+01 6 -0.823683D-18 -0.112764D-17 -0.604598D-16 0.601408D-15 -0.694654D-21 7 -0.295366D-07 0.217602D-07 -0.147425D-05 0.402238D-05 0.196745D-15 8 0.277220D-19 -0.986494D-19 0.232082D-17 0.322805D-16 0.140706D-05 9 -0.502195D-18 0.170211D-17 -0.379473D-16 -0.474449D-15 -0.278910D-19 10 0.692905D-08 0.164657D-07 0.177732D-06 0.614986D-06 0.203967D-16 11 -0.111594D-18 -0.580092D-19 -0.942374D-19 0.275787D-17 0.351685D-06 12 0.170944D-17 0.805262D-18 -0.166402D-17 -0.422677D-16 0.226792D-20 6 7 8 9 10 6 0.181071D+01 7 -0.299319D-14 0.346925D+00 8 -0.381119D-19 -0.317394D-16 0.186265D+00 9 0.140706D-05 0.477530D-15 -0.137725D-19 0.186265D+00 10 -0.315994D-15 -0.958824D-07 -0.141348D-16 0.215062D-15 0.201717D-01 11 0.266025D-20 0.141088D-17 0.197380D-06 -0.105389D-20 -0.747485D-19 12 0.351685D-06 -0.212066D-16 -0.869496D-21 0.197380D-06 0.162127D-18 11 12 11 0.255455D-02 12 -0.225208D-21 0.255455D-02 MCSCF converged. Leave Link 510 at Sun Jun 6 08:30:56 2021, MaxMem= 1610612736 cpu: 2689.4 elap: 427.8 (Enter /Applications/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Jun 6 08:30:57 2021, MaxMem= 1610612736 cpu: 0.9 elap: 0.1 (Enter /Applications/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 6 08:30:57 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.1 (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 Sun Jun 6 08:30:57 2021, MaxMem= 1610612736 cpu: 2.6 elap: 0.4 (Enter /Applications/g16/l716.exe) Dipole =-5.93897029D-16 1.14292419D-14-6.20989395D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 0.000000000 0.000053846 2 8 0.000000000 -0.000000000 -0.000053846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053846 RMS 0.000031088 Leave Link 716 at Sun Jun 6 08:30:57 2021, MaxMem= 1610612736 cpu: 0.2 elap: 0.0 (Enter /Applications/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Red2BG is reusing G-inverse. Internal Forces: Max 0.000053846 RMS 0.000053846 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53846D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -6.01D-04 DEPred=-4.45D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 5.0454D-01 1.2358D-01 Trust test= 1.35D+00 RLast= 4.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.74158 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.74158 RFO step: Lambda= 0.00000000D+00 EMin= 7.41576092D-01 Quartic linear search produced a step of -0.00200. Iteration 1 RMS(Cart)= 0.00005833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.12D-05 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 2.20629 -0.00005 -0.00008 -0.00000 -0.00008 2.20621 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.918769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1675 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 1 0.022 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 6 08:30:58 2021, MaxMem= 1610612736 cpu: 0.1 elap: 0.0 (Enter /Applications/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.023759 2 8 0 0.000000 0.000000 1.143759 --------------------------------------------------------------------- Stoichiometry NO(3+) Framework group C*V[C*(NO)] 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 7 0 0.000000 0.000000 -0.622677 2 8 0 0.000000 0.000000 0.544842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.6565457 49.6565457 Leave Link 202 at Sun Jun 6 08:30:58 2021, MaxMem= 1610612736 cpu: 0.0 elap: 0.0 (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) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 1-SG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.99998 1.99997 1.97878 1.81071 1.81071 1 1 N 1S 0.00694 0.99254 0.15824 0.00000 0.00000 2 2S 0.00246 -0.03091 0.36768 0.00000 -0.00000 3 3S -0.02642 0.02271 -0.05313 0.00000 -0.00000 4 4S 0.00397 -0.02319 0.03269 -0.00000 0.00000 5 5PX 0.00000 0.00000 -0.00000 0.00000 -0.48745 6 5PY -0.00000 0.00000 0.00000 -0.48745 -0.00000 7 5PZ -0.00240 0.00083 -0.24875 -0.00000 0.00000 8 6PX -0.00000 -0.00000 0.00000 -0.00000 0.09039 9 6PY 0.00000 0.00000 -0.00000 0.09039 0.00000 10 6PZ -0.01553 -0.00071 0.00448 0.00000 -0.00000 11 7D 0 0.00079 -0.00075 0.03341 0.00000 -0.00000 12 7D+1 -0.00000 -0.00000 0.00000 -0.00000 0.04352 13 7D-1 0.00000 -0.00000 -0.00000 0.04352 0.00000 14 7D+2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 15 7D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 16 8D 0 -0.00497 0.00174 -0.00141 0.00000 -0.00000 17 8D+1 -0.00000 -0.00000 -0.00000 0.00000 -0.00350 18 8D-1 -0.00000 -0.00000 -0.00000 -0.00350 -0.00000 19 8D+2 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0.53875 0.81558 0.21518 0.01795 38 8D-2 0.31741 -0.00357 -0.00150 -0.00000 0.35708 39 9D 0 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 42 9D+2 -0.13053 -0.37997 0.12116 0.46081 -0.04075 43 9D-2 -0.26350 0.01242 0.00100 0.00000 -0.75852 31 32 33 34 35 Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1 1 N 1S 0.00000 -0.13484 -0.08642 -0.03473 0.07305 2 2S 0.00000 -1.17553 -0.57009 -0.11640 0.33818 3 3S -0.00000 8.13663 -7.09229 -1.87734 2.53596 4 4S 0.00000 -4.39586 -6.62035 1.44191 -2.54269 5 5PX 0.00000 -0.02221 -0.04343 0.62999 0.23261 6 5PY -0.00000 0.00281 -0.00856 -0.01499 -0.07151 7 5PZ 0.00000 -0.47974 0.13413 0.21503 -0.25195 8 6PX 0.00000 -0.15076 0.02373 2.06556 1.82717 9 6PY -0.00000 0.00035 -0.00719 -0.00235 -0.02155 10 6PZ -0.00000 1.31924 -6.74547 -1.28253 1.70184 11 7D 0 -0.00000 0.20397 -0.56181 -0.26181 0.36823 12 7D+1 -0.00000 -0.00796 0.04153 -0.11326 0.20995 13 7D-1 0.00000 -0.00122 0.01149 -0.01351 0.10084 14 7D+2 0.01013 0.00000 0.00000 -0.00000 -0.00000 15 7D-2 -0.12751 0.00000 0.00000 -0.00000 0.00000 16 8D 0 -0.00000 0.24921 -1.52392 -0.69194 0.75709 17 8D+1 0.00000 -0.07235 0.05725 0.68352 0.84571 18 8D-1 -0.00000 0.01277 0.02133 -0.02549 -0.04607 19 8D+2 -0.05165 -0.00000 -0.00000 -0.00000 0.00000 20 8D-2 -0.65180 -0.00000 -0.00000 -0.00000 0.00000 21 2 O 1S -0.00000 -0.00058 -0.10273 -0.02764 0.01623 22 2S -0.00000 0.35069 -1.49260 -0.41738 0.38857 23 3S 0.00000 -3.19145 10.20827 2.81615 -3.22799 24 4S -0.00000 0.32415 5.42087 -1.32038 1.70252 25 5PX 0.00000 -0.02179 0.00427 0.35430 0.33251 26 5PY 0.00000 -0.00464 -0.01054 0.01540 0.00620 27 5PZ -0.00000 -0.19980 0.14416 0.08181 -0.22534 28 6PX -0.00000 0.11856 -0.05427 -1.49414 -1.56580 29 6PY 0.00000 0.00439 0.00944 0.00665 0.03154 30 6PZ 0.00000 2.45603 -5.09898 -1.24827 1.98933 31 7PX -0.00000 0.03342 -0.02983 -0.28519 -0.39319 32 7PY -0.00000 -0.01149 -0.02090 -0.03530 -0.13479 33 7PZ 0.00000 -0.07916 -2.65625 0.93711 -1.72530 34 8D 0 0.00000 -0.12803 0.44035 0.17862 -0.21560 35 8D+1 0.00000 -0.00153 0.00954 0.01739 0.08389 36 8D-1 -0.00000 0.00438 0.00933 -0.01775 0.03485 37 8D+2 -0.01139 0.00000 -0.00000 -0.00000 -0.00000 38 8D-2 0.69010 0.00000 0.00000 -0.00000 0.00000 39 9D 0 -0.00000 -0.91388 1.21008 -0.23426 0.32740 40 9D+1 0.00000 -0.08525 0.08502 0.57097 1.01307 41 9D-1 0.00000 -0.00999 0.00231 0.02318 0.07381 42 9D+2 0.05176 -0.00000 -0.00000 -0.00000 -0.00000 43 9D-2 0.74162 0.00000 0.00000 -0.00000 0.00000 36 37 38 39 40 Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1 1 N 1S -0.13235 -0.01162 -0.03088 -0.00941 0.03617 2 2S -0.78632 -0.10406 -0.14150 -0.05120 0.17032 3 3S 0.13547 0.10894 0.02271 0.01052 -0.02886 4 4S 0.46440 -0.19476 -0.07916 0.20997 -0.01426 5 5PX 0.07615 -0.10313 -0.03902 -0.03872 -0.10047 6 5PY -0.05978 -0.26607 0.10358 0.03502 -0.38020 7 5PZ -0.44145 0.04923 -0.10660 0.02586 -0.04150 8 6PX 0.48835 -0.43674 -0.10262 0.05686 -0.02629 9 6PY -0.01093 -0.01377 0.01381 0.02732 -0.31099 10 6PZ -0.94164 0.11210 -0.17662 -0.01017 0.01576 11 7D 0 -0.09768 -0.00014 -0.03750 0.06927 0.14051 12 7D+1 0.00448 0.02104 -0.15066 -0.35042 -0.23605 13 7D-1 0.11766 0.38024 -0.11035 -0.11399 0.41671 14 7D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 15 7D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 16 8D 0 -0.08907 -0.13848 -0.28617 0.19256 0.08384 17 8D+1 0.16081 -0.05030 0.36666 0.50456 -0.14957 18 8D-1 -0.20044 -0.57372 0.14748 0.01289 0.05828 19 8D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 20 8D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 21 2 O 1S 0.09085 0.03826 0.10438 -0.08319 -0.02570 22 2S 0.57506 0.19946 0.55200 -0.41503 -0.13503 23 3S -0.29319 -0.15685 -0.13743 0.07872 0.03013 24 4S 0.27936 0.03470 -0.26861 0.30650 -0.02082 25 5PX 0.06371 -0.04772 0.06511 0.17804 0.17148 26 5PY 0.07190 0.21935 -0.08705 0.03029 -0.05960 27 5PZ 0.05361 0.15392 0.13277 -0.16640 0.10223 28 6PX -0.36904 0.29984 -0.06099 -0.25407 -0.05863 29 6PY -0.07322 0.01773 -0.03400 0.03086 -0.16937 30 6PZ -0.41300 -0.19879 -0.05692 0.13542 -0.10438 31 7PX 0.01689 -0.15134 -0.45664 -0.60311 -0.12369 32 7PY 0.10809 -0.50023 0.35914 -0.15860 0.50931 33 7PZ 0.43798 -0.15162 -0.39398 0.32910 0.16690 34 8D 0 0.06219 -0.02605 0.09923 0.05796 -0.21628 35 8D+1 -0.04317 0.07365 0.06020 -0.05302 -0.21156 36 8D-1 0.00199 0.06677 -0.04104 -0.03456 0.05731 37 8D+2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 38 8D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 39 9D 0 0.31271 -0.00399 0.04230 0.01530 -0.06751 40 9D+1 0.35501 -0.33481 -0.35365 -0.27207 0.15769 41 9D-1 0.12118 0.31721 -0.04183 -0.08816 0.53859 42 9D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 43 9D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 41 42 43 Eigenvalues -- -0.00000 -0.00000 -0.00000 1 1 N 1S 0.00828 0.00046 0.00001 2 2S 0.03143 0.00018 0.00005 3 3S 0.00183 0.01979 -0.00025 4 4S 0.06397 0.01850 -0.00023 5 5PX 0.22884 -0.00163 0.00002 6 5PY -0.16086 0.42484 0.45351 7 5PZ -0.01804 -0.00412 0.00005 8 6PX 0.12025 0.00004 0.00001 9 6PY -0.13605 0.76098 3.18958 10 6PZ -0.00338 0.00467 -0.00005 11 7D 0 0.10519 0.00030 0.00004 12 7D+1 0.41369 -0.00218 0.00002 13 7D-1 0.15283 0.14246 0.17796 14 7D+2 -0.00000 0.00000 0.00000 15 7D-2 0.00000 0.00000 0.00000 16 8D 0 0.06467 0.02453 -0.00026 17 8D+1 0.54011 0.00319 -0.00002 18 8D-1 0.03311 -0.44736 1.58305 19 8D+2 -0.00000 0.00000 0.00000 20 8D-2 0.00000 0.00000 0.00000 21 2 O 1S -0.03128 -0.00371 0.00003 22 2S -0.15636 -0.01484 0.00010 23 3S 0.02555 -0.02842 0.00037 24 4S 0.06907 0.01749 -0.00019 25 5PX -0.34745 0.00348 -0.00004 26 5PY -0.02553 -0.61624 0.50153 27 5PZ 0.00889 0.00112 0.00000 28 6PX 0.05806 -0.00622 0.00006 29 6PY -0.07465 1.10178 -2.59111 30 6PZ -0.00377 -0.00774 0.00006 31 7PX 0.03909 -0.00074 -0.00000 32 7PY 0.23838 -0.64420 -0.74118 33 7PZ 0.14723 0.03947 -0.00039 34 8D 0 -0.06269 -0.01493 0.00011 35 8D+1 0.46358 -0.00097 0.00001 36 8D-1 0.00772 -0.02822 0.05557 37 8D+2 -0.00000 0.00000 0.00000 38 8D-2 0.00000 0.00000 0.00000 39 9D 0 -0.01087 -0.01276 0.00014 40 9D+1 -0.42948 -0.00035 0.00000 41 9D-1 0.23653 0.61161 1.76142 42 9D+2 -0.00000 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 4.800844 0.427523 2 O 0.427523 6.344110 Mulliken charges: 1 1 N 1.771633 2 O 1.228367 Sum of Mulliken charges = 3.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.771633 2 O 1.228367 Electronic spatial extent (au): = 24.6942 Charge= 3.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.5784 Tot= 1.5784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5508 YY= -5.5508 ZZ= 2.3302 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6270 YY= -2.6270 ZZ= 5.2540 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.3460 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0458 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0458 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.7903 YYYY= -2.7903 ZZZZ= -7.3648 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -0.9301 XXZZ= -2.3281 YYZZ= -2.3281 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.538197429304D+01 E-N=-3.309507901580D+02 KE= 1.262018123520D+02 Symmetry A1 KE= 1.153162090824D+02 Symmetry A2 KE= 1.777651255056D-28 Symmetry B1 KE= 5.442801634817D+00 Symmetry B2 KE= 5.442801634817D+00 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 6 08:30:58 2021, MaxMem= 1610612736 cpu: 1.0 elap: 0.1 (Enter /Applications/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-CH-RZEPA-PRO\FOpt\CASSCF\Gen\N1O1(3+)\ROOT\06-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\\3,1\N,0.,0.,-0.0237592 354\O,0.,0.,1.1437592354\\Version=EM64M-G16RevC.01\State=1-SG\HF=-126. 4425119\RMSD=0.000e+00\RMSF=3.109e-05\Dipole=0.,0.,-0.6209894\Quadrupo le=-1.9531233,-1.9531233,3.9062466,0.,0.,0.\PG=C*V [C*(N1O1)]\\@ The archive entry for this job was punched. Writing a WFN file to "NO-1212.wfn" LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 4 hours 14 minutes 55.7 seconds. Elapsed time: 0 days 0 hours 40 minutes 0.5 seconds. File lengths (MBytes): RWF= 1641 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 6 08:30:59 2021. Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-26113.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 29302. 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 6-Jun-2021 ****************************************** %Chk=NO-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: "NO-1212.chk" ------------------- Title Card Required ------------------- Charge = 3 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,-0.0237592354 O,0,0.,0.,1.1437592354 Recover connectivity data from disk. ---------------------------- ! Current Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1675 ! -------------------------------------------------------------------------------- Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.023759 2 8 0 0.000000 0.000000 1.143759 --------------------------------------------------------------------- Stoichiometry NO(3+) Framework group C*V[C*(NO)] 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 7 0 0.000000 0.000000 -0.622677 2 8 0 0.000000 0.000000 0.544842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 49.6565457 49.6565457 Basis read from chk: "NO-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 25.3819742930 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= 2.30D-03 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: "NO-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) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (SG) (SG) (SG) (?A) (SG) (SG) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG) (SG) (SG) (?A) (SG) (SG) (?A) (?A) (SG) (?A) ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (SG) (SG) (SG) (?A) (SG) (SG) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (SG) (SG) (SG) (?A) (SG) (SG) (?A) (?A) (SG) (?A) The electronic state is 1-SG. Alpha occ. eigenvalues -- 1.99998 1.99997 1.97878 1.81071 1.81071 Alpha occ. eigenvalues -- 1.65511 Alpha virt. eigenvalues -- 0.34692 0.18627 0.18627 0.02017 0.00255 Alpha virt. eigenvalues -- 0.00255 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 -- 1.99998 1.99997 1.97878 1.81071 1.81071 1 1 N 1S 0.00694 0.99254 0.15824 0.00000 0.00000 2 2S 0.00246 -0.03091 0.36768 0.00000 0.00000 3 3S -0.02642 0.02271 -0.05313 0.00000 0.00000 4 4S 0.00397 -0.02319 0.03269 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.48745 6 5PY 0.00000 0.00000 0.00000 -0.48745 0.00000 7 5PZ -0.00240 0.00083 -0.24875 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.09039 9 6PY 0.00000 0.00000 0.00000 0.09039 0.00000 10 6PZ -0.01553 -0.00071 0.00448 0.00000 0.00000 11 7D 0 0.00079 -0.00075 0.03341 0.00000 0.00000 12 7D+1 0.00000 0.00000 0.00000 0.00000 0.04352 13 7D-1 0.00000 0.00000 0.00000 0.04352 0.00000 14 7D+2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 15 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D 0 -0.00497 0.00174 -0.00141 0.00000 0.00000 17 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00350 18 8D-1 0.00000 0.00000 0.00000 -0.00350 0.00000 19 8D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 20 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 2 O 1S 0.99274 -0.00562 0.23567 0.00000 0.00000 22 2S -0.03076 0.00122 0.53482 0.00000 0.00000 23 3S 0.04302 -0.00203 0.19654 0.00000 0.00000 24 4S -0.00388 0.01247 -0.01065 0.00000 0.00000 25 5PX 0.00000 0.00000 0.00000 0.00000 0.59523 26 5PY 0.00000 0.00000 0.00000 0.59523 0.00000 27 5PZ 0.00088 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0.00000 0.00000 0.00000 38 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 42 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 5PY 0.35430 27 5PZ 0.00000 0.15640 28 6PX 0.00000 0.00000 0.05598 29 6PY 0.07072 0.00000 0.00000 0.05598 30 6PZ 0.00000 0.02032 0.00000 0.00000 0.01131 31 7PX 0.00000 0.00000 -0.00291 0.00000 0.00000 32 7PY -0.00168 0.00000 0.00000 -0.00291 0.00000 33 7PZ 0.00000 0.00012 0.00000 0.00000 0.00005 34 8D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 37 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 42 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 7PX 0.00046 32 7PY 0.00000 0.00046 33 7PZ 0.00000 0.00000 0.00007 34 8D 0 0.00000 0.00000 0.00000 0.00066 35 8D+1 0.00000 0.00000 0.00000 0.00000 0.00136 36 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 9D 0 0.00000 0.00000 0.00000 0.00008 0.00000 40 9D+1 0.00000 0.00000 0.00000 0.00000 0.00031 41 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 8D-1 0.00136 37 8D+2 0.00000 0.00000 38 8D-2 0.00000 0.00000 0.00000 39 9D 0 0.00000 0.00000 0.00000 0.00016 40 9D+1 0.00000 0.00000 0.00000 0.00000 0.00115 41 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000 42 9D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 41 9D-1 0.00115 42 9D+2 0.00000 0.00000 43 9D-2 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 N 1S 0.99579 2 2S 0.60143 3 3S 0.03857 4 4S 0.00947 5 5PX 0.31303 6 5PY 0.31303 7 5PZ 0.14430 8 6PX 0.05331 9 6PY 0.05331 10 6PZ 0.00607 11 7D 0 0.00840 12 7D+1 0.00849 13 7D-1 0.00849 14 7D+2 0.00000 15 7D-2 0.00000 16 8D 0 -0.00207 17 8D+1 -0.00104 18 8D-1 -0.00104 19 8D+2 0.00000 20 8D-2 0.00000 21 2 O 1S 0.99611 22 2S 0.65199 23 3S 0.22581 24 4S -0.00806 25 5PX 0.45601 26 5PY 0.45601 27 5PZ 0.24749 28 6PX 0.16243 29 6PY 0.16243 30 6PZ 0.07569 31 7PX -0.00651 32 7PY -0.00651 33 7PZ 0.00109 34 8D 0 0.00488 35 8D+1 0.00526 36 8D-1 0.00526 37 8D+2 0.00000 38 8D-2 0.00000 39 9D 0 0.00304 40 9D+1 0.00903 41 9D-1 0.00903 42 9D+2 0.00000 43 9D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 N 2.293393 0.256129 2 O 0.256129 3.194349 Mulliken charges: 1 1 N 4.450478 2 O 4.549522 Sum of Mulliken charges = 9.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 4.450478 2 O 4.549522 Electronic spatial extent (au): = 12.3112 Charge= 9.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1708 Tot= 1.1708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8411 YY= -2.8411 ZZ= 13.5662 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4691 YY= -5.4691 ZZ= 10.9382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9753 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0829 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0829 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.4531 YYYY= -1.4531 ZZZZ= 0.7587 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.4844 XXZZ= -1.1643 YYZZ= -1.1643 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.538197429304D+01 E-N=-1.653674212988D+02 KE= 6.293620411946D+01 Symmetry A1 KE= 5.767183760584D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.632183256811D+00 Symmetry B2 KE= 2.632183256811D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O 1.999980 28.974582 2 O 1.999974 21.927775 3 O 1.978778 3.137768 4 O 1.810709 2.632183 5 O 1.810709 2.632183 6 O 1.655114 3.631712 7 V 0.346925 3.383198 8 V 0.186265 3.579640 9 V 0.186265 3.579640 10 V 0.020172 5.903107 11 V 0.002555 3.884069 12 V 0.002555 3.884069 13 V 0.000000 2.048955 14 V 0.000000 3.164335 15 V 0.000000 1.829189 16 V 0.000000 1.076497 17 V 0.000000 1.981282 18 V 0.000000 0.782243 19 V 0.000000 2.262551 20 V 0.000000 2.262644 21 V 0.000000 1.833951 22 V 0.000000 2.016989 23 V 0.000000 1.887309 24 V 0.000000 2.882373 25 V 0.000000 1.678043 26 V 0.000000 2.178506 27 V 0.000000 2.121547 28 V 0.000000 1.138974 29 V 0.000000 3.644332 30 V 0.000000 1.004396 31 V -0.000000 3.635614 32 V -0.000000 1.131741 33 V -0.000000 3.991521 34 V -0.000000 1.968174 35 V -0.000000 2.045792 36 V -0.000000 2.666884 37 V -0.000000 1.662181 38 V -0.000000 3.240670 39 V -0.000000 2.616544 40 V -0.000000 1.317531 41 V -0.000000 3.037400 42 V -0.000000 2.359930 43 V -0.000000 2.652525 Total kinetic energy from orbitals= 1.258724082389D+02 This type of calculation cannot be archived. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 6 08:31:00 2021.